 
data_C133_map37_C22Fe2S_rrp210430
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Fe2 S' 
_chemical_formula_weight          143.76

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Fe'  'Fe'   0.2886   0.5448
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.0826   0.0763
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       hexagonal
_space_group_IT_number            189
_space_group_name_H-M_alt         'P -6 2 m'
_space_group_name_Hall            'P -6 -2'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 'x, y, -z'
 '-y, x-y, -z'
 '-x+y, -x, -z'
 'y, x, -z'
 'x-y, -y, -z'
 '-x, -x+y, -z'
 'y, x, z'
 'x-y, -y, z'
 '-x, -x+y, z'
 
_cell_length_a                    5.282(5)
_cell_length_b                    5.282(5)
_cell_length_c                    3.062(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      73.99(18)
_cell_formula_units_Z             3
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used   71
_cell_measurement_theta_min     3.3150
_cell_measurement_theta_max     14.6790
 
_exptl_crystal_description        irregular
_exptl_crystal_colour             black
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     9.679          
_exptl_crystal_F_000              204
_exptl_transmission_factor_min    0.677
_exptl_transmission_factor_max    1.444
_exptl_crystal_size_max           0.0100
_exptl_crystal_size_mid           0.0100
_exptl_crystal_size_min           0.0100
_exptl_absorpt_coefficient_mu     2.58
_exptl_absorpt_correction_T_min                   0.75313
_exptl_absorpt_correction_T_max                   1.00000
_exptl_absorpt_correction_type            multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature       296(2)
_diffrn_radiation_wavelength      0.29521
_diffrn_ambient_pressure          125000000
_diffrn_radiation_type            synchrotron
_diffrn_source                    synchrotron
_diffrn_measurement_device_type   '13IDD @ APS'
_diffrn_measurement_method        'ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             128
_diffrn_reflns_av_unetI/netI      0.0145
_diffrn_reflns_av_R_equivalents   0.0144
_diffrn_reflns_limit_h_min        -6
_diffrn_reflns_limit_h_max        5
_diffrn_reflns_limit_k_min        -5
_diffrn_reflns_limit_k_max        6
_diffrn_reflns_limit_l_min        -4
_diffrn_reflns_limit_l_max        4
_diffrn_reflns_theta_min          3.325
_diffrn_reflns_theta_max          14.867
_diffrn_reflns_theta_full         10.202
_diffrn_measured_fraction_theta_max   0.473
_diffrn_measured_fraction_theta_full  0.674
_diffrn_reflns_Laue_measured_fraction_max    0.473
_diffrn_reflns_Laue_measured_fraction_full   0.674
_diffrn_reflns_point_group_measured_fraction_max   0.398
_diffrn_reflns_point_group_measured_fraction_full  0.636
_reflns_number_total              72
_reflns_number_gt                 71
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.385
_reflns_Friedel_fraction_max      0.282
_reflns_Friedel_fraction_full     0.565
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1063P)²+0.8743P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack    0.5(5)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          72
_refine_ls_number_parameters      11
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0598
_refine_ls_R_factor_gt            0.0593
_refine_ls_wR_factor_ref          0.1601
_refine_ls_wR_factor_gt           0.1595
_refine_ls_goodness_of_fit_ref    1.301
_refine_ls_restrained_S_all       1.301
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Fe1 Fe 0.5961(11) 0.0000 -0.5000 0.0205(14) Uani 1 4 d S T P . .
Fe2 Fe 0.2578(9) 0.0000 0.0000 0.0182(14) Uani 1 4 d S T P . .
S1 S 0.6667 0.3333 0.0000 0.0180(19) Uiso 1 6 d S . P . .
S2 S 0.0000 0.0000 0.5000 0.019(3) Uiso 1 12 d S . P . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Fe1 S2 2.134(6) 1_654 ?
Fe1 S1 2.220(2) . ?
Fe1 S1 2.220(2) 7_544 ?
Fe1 S1 2.220(2) 7_545 ?
Fe1 S1 2.220(2) 1_554 ?
Fe1 Fe2 2.353(6) 1_554 ?
Fe1 Fe2 2.353(6) . ?
Fe1 Fe2 2.418(4) 2_655 ?
Fe1 Fe2 2.418(4) 3_654 ?
Fe1 Fe2 2.418(4) 3_655 ?
Fe1 Fe2 2.418(4) 2_654 ?
Fe1 Fe1 2.784(4) 2_545 ?
Fe2 S1 1.990(4) . ?
Fe2 S1 1.991(4) 7_545 ?
Fe2 S2 2.049(4) 1_554 ?
Fe2 S2 2.049(4) . ?
Fe2 Fe1 2.353(6) 1_556 ?
Fe2 Fe2 2.359(8) 3 ?
Fe2 Fe2 2.359(8) 2 ?
Fe2 Fe1 2.418(4) 2_545 ?
Fe2 Fe1 2.418(4) 3_666 ?
Fe2 Fe1 2.418(4) 2_546 ?
Fe2 Fe1 2.418(4) 3_665 ?
S1 Fe2 1.990(4) 2_655 ?
S1 Fe2 1.990(4) 3_665 ?
S1 Fe1 2.220(2) 2_656 ?
S1 Fe1 2.220(2) 1_556 ?
S1 Fe1 2.220(2) 2_655 ?
S1 Fe1 2.220(2) 3_665 ?
S1 Fe1 2.220(2) 3_666 ?
S2 Fe2 2.049(4) 3 ?
S2 Fe2 2.049(4) 2_556 ?
S2 Fe2 2.049(4) 1_556 ?
S2 Fe2 2.049(4) 2 ?
S2 Fe2 2.049(4) 3_556 ?
S2 Fe1 2.134(6) 3_666 ?
S2 Fe1 2.134(6) 2_546 ?
S2 Fe1 2.134(6) 1_456 ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
S2 Fe1 S1 103.22(15) 1_654 . ?
S2 Fe1 S1 103.22(15) 1_654 7_544 ?
S1 Fe1 S1 153.6(3) . 7_544 ?
S2 Fe1 S1 103.22(15) 1_654 7_545 ?
S1 Fe1 S1 86.78(10) . 7_545 ?
S1 Fe1 S1 87.23(11) 7_544 7_545 ?
S2 Fe1 S1 103.22(15) 1_654 1_554 ?
S1 Fe1 S1 87.23(11) . 1_554 ?
S1 Fe1 S1 86.78(10) 7_544 1_554 ?
S1 Fe1 S1 153.6(3) 7_545 1_554 ?
S2 Fe1 Fe2 139.41(12) 1_654 1_554 ?
S1 Fe1 Fe2 106.0(2) . 1_554 ?
S1 Fe1 Fe2 51.51(10) 7_544 1_554 ?
S1 Fe1 Fe2 106.0(2) 7_545 1_554 ?
S1 Fe1 Fe2 51.51(10) 1_554 1_554 ?
S2 Fe1 Fe2 139.41(12) 1_654 . ?
S1 Fe1 Fe2 51.51(10) . . ?
S1 Fe1 Fe2 106.0(2) 7_544 . ?
S1 Fe1 Fe2 51.51(10) 7_545 . ?
S1 Fe1 Fe2 106.0(2) 1_554 . ?
Fe2 Fe1 Fe2 81.2(2) 1_554 . ?
S2 Fe1 Fe2 53.07(15) 1_654 2_655 ?
S1 Fe1 Fe2 50.62(10) . 2_655 ?
S1 Fe1 Fe2 155.4(3) 7_544 2_655 ?
S1 Fe1 Fe2 92.04(12) 7_545 2_655 ?
S1 Fe1 Fe2 103.84(12) 1_554 2_655 ?
Fe2 Fe1 Fe2 150.27(14) 1_554 2_655 ?
Fe2 Fe1 Fe2 92.54(14) . 2_655 ?
S2 Fe1 Fe2 53.07(15) 1_654 3_654 ?
S1 Fe1 Fe2 155.4(3) . 3_654 ?
S1 Fe1 Fe2 50.61(10) 7_544 3_654 ?
S1 Fe1 Fe2 103.83(12) 7_545 3_654 ?
S1 Fe1 Fe2 92.04(12) 1_554 3_654 ?
Fe2 Fe1 Fe2 92.53(14) 1_554 3_654 ?
Fe2 Fe1 Fe2 150.27(14) . 3_654 ?
Fe2 Fe1 Fe2 106.1(3) 2_655 3_654 ?
S2 Fe1 Fe2 53.07(15) 1_654 3_655 ?
S1 Fe1 Fe2 92.04(12) . 3_655 ?
S1 Fe1 Fe2 103.83(12) 7_544 3_655 ?
S1 Fe1 Fe2 50.61(10) 7_545 3_655 ?
S1 Fe1 Fe2 155.4(3) 1_554 3_655 ?
Fe2 Fe1 Fe2 150.27(14) 1_554 3_655 ?
Fe2 Fe1 Fe2 92.54(14) . 3_655 ?
Fe2 Fe1 Fe2 58.4(2) 2_655 3_655 ?
Fe2 Fe1 Fe2 78.58(16) 3_654 3_655 ?
S2 Fe1 Fe2 53.07(15) 1_654 2_654 ?
S1 Fe1 Fe2 103.84(12) . 2_654 ?
S1 Fe1 Fe2 92.04(12) 7_544 2_654 ?
S1 Fe1 Fe2 155.4(3) 7_545 2_654 ?
S1 Fe1 Fe2 50.62(10) 1_554 2_654 ?
Fe2 Fe1 Fe2 92.53(14) 1_554 2_654 ?
Fe2 Fe1 Fe2 150.27(14) . 2_654 ?
Fe2 Fe1 Fe2 78.58(16) 2_655 2_654 ?
Fe2 Fe1 Fe2 58.4(2) 3_654 2_654 ?
Fe2 Fe1 Fe2 106.1(3) 3_655 2_654 ?
S2 Fe1 Fe1 138.4(2) 1_654 2_545 ?
S1 Fe1 Fe1 106.6(3) . 2_545 ?
S1 Fe1 Fe1 51.17(4) 7_544 2_545 ?
S1 Fe1 Fe1 51.17(4) 7_545 2_545 ?
S1 Fe1 Fe1 106.6(3) 1_554 2_545 ?
Fe2 Fe1 Fe1 55.39(18) 1_554 2_545 ?
Fe2 Fe1 Fe1 55.39(18) . 2_545 ?
Fe2 Fe1 Fe1 140.64(7) 2_655 2_545 ?
Fe2 Fe1 Fe1 97.22(12) 3_654 2_545 ?
Fe2 Fe1 Fe1 97.22(12) 3_655 2_545 ?
Fe2 Fe1 Fe1 140.64(7) 2_654 2_545 ?
S1 Fe2 S1 100.0(2) . 7_545 ?
S1 Fe2 S2 115.29(2) . 1_554 ?
S1 Fe2 S2 115.29(2) 7_545 1_554 ?
S1 Fe2 S2 115.29(3) . . ?
S1 Fe2 S2 115.29(2) 7_545 . ?
S2 Fe2 S2 96.7(2) 1_554 . ?
S1 Fe2 Fe1 60.78(11) . . ?
S1 Fe2 Fe1 60.78(11) 7_545 . ?
S2 Fe2 Fe1 91.06(13) 1_554 . ?
S2 Fe2 Fe1 172.24(19) . . ?
S1 Fe2 Fe1 60.78(11) . 1_556 ?
S1 Fe2 Fe1 60.78(11) 7_545 1_556 ?
S2 Fe2 Fe1 172.24(19) 1_554 1_556 ?
S2 Fe2 Fe1 91.06(13) . 1_556 ?
Fe1 Fe2 Fe1 81.2(2) . 1_556 ?
S1 Fe2 Fe2 160.00(10) . 3 ?
S1 Fe2 Fe2 100.00(10) 7_545 3 ?
S2 Fe2 Fe2 54.86(9) 1_554 3 ?
S2 Fe2 Fe2 54.86(9) . 3 ?
Fe1 Fe2 Fe2 131.12(9) . 3 ?
Fe1 Fe2 Fe2 131.12(9) 1_556 3 ?
S1 Fe2 Fe2 100.00(10) . 2 ?
S1 Fe2 Fe2 160.00(10) 7_545 2 ?
S2 Fe2 Fe2 54.86(9) 1_554 2 ?
S2 Fe2 Fe2 54.86(9) . 2 ?
Fe1 Fe2 Fe2 131.12(9) . 2 ?
Fe1 Fe2 Fe2 131.12(9) 1_556 2 ?
Fe2 Fe2 Fe2 60.0 3 2 ?
S1 Fe2 Fe1 131.60(14) . 2_545 ?
S1 Fe2 Fe1 59.53(12) 7_545 2_545 ?
S2 Fe2 Fe1 56.34(13) 1_554 2_545 ?
S2 Fe2 Fe1 113.09(15) . 2_545 ?
Fe1 Fe2 Fe1 71.37(12) . 2_545 ?
Fe1 Fe2 Fe1 120.31(15) 1_556 2_545 ?
Fe2 Fe2 Fe1 60.81(12) 3 2_545 ?
Fe2 Fe2 Fe1 106.05(16) 2 2_545 ?
S1 Fe2 Fe1 59.53(12) . 3_666 ?
S1 Fe2 Fe1 131.60(14) 7_545 3_666 ?
S2 Fe2 Fe1 113.09(15) 1_554 3_666 ?
S2 Fe2 Fe1 56.34(13) . 3_666 ?
Fe1 Fe2 Fe1 120.31(15) . 3_666 ?
Fe1 Fe2 Fe1 71.37(12) 1_556 3_666 ?
Fe2 Fe2 Fe1 106.05(15) 3 3_666 ?
Fe2 Fe2 Fe1 60.81(12) 2 3_666 ?
Fe1 Fe2 Fe1 166.0(3) 2_545 3_666 ?
S1 Fe2 Fe1 131.60(14) . 2_546 ?
S1 Fe2 Fe1 59.53(12) 7_545 2_546 ?
S2 Fe2 Fe1 113.09(15) 1_554 2_546 ?
S2 Fe2 Fe1 56.34(13) . 2_546 ?
Fe1 Fe2 Fe1 120.31(15) . 2_546 ?
Fe1 Fe2 Fe1 71.37(12) 1_556 2_546 ?
Fe2 Fe2 Fe1 60.81(12) 3 2_546 ?
Fe2 Fe2 Fe1 106.05(16) 2 2_546 ?
Fe1 Fe2 Fe1 78.59(16) 2_545 2_546 ?
Fe1 Fe2 Fe1 99.7(2) 3_666 2_546 ?
S1 Fe2 Fe1 59.53(12) . 3_665 ?
S1 Fe2 Fe1 131.60(14) 7_545 3_665 ?
S2 Fe2 Fe1 56.34(13) 1_554 3_665 ?
S2 Fe2 Fe1 113.09(15) . 3_665 ?
Fe1 Fe2 Fe1 71.37(12) . 3_665 ?
Fe1 Fe2 Fe1 120.31(15) 1_556 3_665 ?
Fe2 Fe2 Fe1 106.05(16) 3 3_665 ?
Fe2 Fe2 Fe1 60.81(12) 2 3_665 ?
Fe1 Fe2 Fe1 99.7(2) 2_545 3_665 ?
Fe1 Fe2 Fe1 78.59(16) 3_666 3_665 ?
Fe1 Fe2 Fe1 166.0(3) 2_546 3_665 ?
Fe2 S1 Fe2 120.0 2_655 3_665 ?
Fe2 S1 Fe2 120.0 2_655 . ?
Fe2 S1 Fe2 120.0 3_665 . ?
Fe2 S1 Fe1 69.85(16) 2_655 . ?
Fe2 S1 Fe1 136.36(6) 3_665 . ?
Fe2 S1 Fe1 67.71(13) . . ?
Fe2 S1 Fe1 67.71(13) 2_655 2_656 ?
Fe2 S1 Fe1 69.85(16) 3_665 2_656 ?
Fe2 S1 Fe1 136.36(6) . 2_656 ?
Fe1 S1 Fe1 137.55(4) . 2_656 ?
Fe2 S1 Fe1 69.85(16) 2_655 1_556 ?
Fe2 S1 Fe1 136.36(6) 3_665 1_556 ?
Fe2 S1 Fe1 67.71(13) . 1_556 ?
Fe1 S1 Fe1 87.23(11) . 1_556 ?
Fe1 S1 Fe1 77.66(9) 2_656 1_556 ?
Fe2 S1 Fe1 67.71(13) 2_655 2_655 ?
Fe2 S1 Fe1 69.85(16) 3_665 2_655 ?
Fe2 S1 Fe1 136.36(6) . 2_655 ?
Fe1 S1 Fe1 77.66(9) . 2_655 ?
Fe1 S1 Fe1 87.23(11) 2_656 2_655 ?
Fe1 S1 Fe1 137.55(4) 1_556 2_655 ?
Fe2 S1 Fe1 136.36(6) 2_655 3_665 ?
Fe2 S1 Fe1 67.71(13) 3_665 3_665 ?
Fe2 S1 Fe1 69.85(16) . 3_665 ?
Fe1 S1 Fe1 77.66(9) . 3_665 ?
Fe1 S1 Fe1 137.55(4) 2_656 3_665 ?
Fe1 S1 Fe1 137.55(4) 1_556 3_665 ?
Fe1 S1 Fe1 77.66(9) 2_655 3_665 ?
Fe2 S1 Fe1 136.36(6) 2_655 3_666 ?
Fe2 S1 Fe1 67.71(13) 3_665 3_666 ?
Fe2 S1 Fe1 69.85(16) . 3_666 ?
Fe1 S1 Fe1 137.55(4) . 3_666 ?
Fe1 S1 Fe1 77.66(9) 2_656 3_666 ?
Fe1 S1 Fe1 77.66(9) 1_556 3_666 ?
Fe1 S1 Fe1 137.55(4) 2_655 3_666 ?
Fe1 S1 Fe1 87.23(11) 3_665 3_666 ?
Fe2 S2 Fe2 70.27(17) . 3 ?
Fe2 S2 Fe2 141.19(9) . 2_556 ?
Fe2 S2 Fe2 141.18(9) 3 2_556 ?
Fe2 S2 Fe2 96.7(2) . 1_556 ?
Fe2 S2 Fe2 141.18(9) 3 1_556 ?
Fe2 S2 Fe2 70.27(17) 2_556 1_556 ?
Fe2 S2 Fe2 70.27(17) . 2 ?
Fe2 S2 Fe2 70.27(17) 3 2 ?
Fe2 S2 Fe2 96.7(2) 2_556 2 ?
Fe2 S2 Fe2 141.18(9) 1_556 2 ?
Fe2 S2 Fe2 141.19(9) . 3_556 ?
Fe2 S2 Fe2 96.7(2) 3 3_556 ?
Fe2 S2 Fe2 70.27(17) 2_556 3_556 ?
Fe2 S2 Fe2 70.27(17) 1_556 3_556 ?
Fe2 S2 Fe2 141.18(9) 2 3_556 ?
Fe2 S2 Fe1 70.59(4) . 3_666 ?
Fe2 S2 Fe1 131.65(11) 3 3_666 ?
Fe2 S2 Fe1 70.59(4) 2_556 3_666 ?
Fe2 S2 Fe1 70.59(4) 1_556 3_666 ?
Fe2 S2 Fe1 70.59(4) 2 3_666 ?
Fe2 S2 Fe1 131.65(11) 3_556 3_666 ?
Fe2 S2 Fe1 70.59(4) . 2_546 ?
Fe2 S2 Fe1 70.59(4) 3 2_546 ?
Fe2 S2 Fe1 131.65(11) 2_556 2_546 ?
Fe2 S2 Fe1 70.59(4) 1_556 2_546 ?
Fe2 S2 Fe1 131.65(11) 2 2_546 ?
Fe2 S2 Fe1 70.59(4) 3_556 2_546 ?
Fe1 S2 Fe1 120.0 3_666 2_546 ?
Fe2 S2 Fe1 131.65(11) . 1_456 ?
Fe2 S2 Fe1 70.59(4) 3 1_456 ?
Fe2 S2 Fe1 70.59(4) 2_556 1_456 ?
Fe2 S2 Fe1 131.65(11) 1_556 1_456 ?
Fe2 S2 Fe1 70.59(4) 2 1_456 ?
Fe2 S2 Fe1 70.59(4) 3_556 1_456 ?
Fe1 S2 Fe1 120.0 3_666 1_456 ?
Fe1 S2 Fe1 120.000(1) 2_546 1_456 ?
 
 
_refine_diff_density_max    2.174
_refine_diff_density_min   -2.246
_refine_diff_density_rms    0.639


# start Validation Reply Form
_vrf_PLAT029_C133_map37_C22Fe2S_rrp210430
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.674 Why?  
RESPONSE: The limited x-ray opening of the DAC and modest strain of the crystal
 are at the origin of the low resolution.
;
_vrf_PLAT973_C133_map37_C22Fe2S_rrp210430
;
PROBLEM: Check Calcd Positive Resid. Density on       Fe1        3.21 eA-3 
RESPONSE: Microdifffraction data collected in the DAC are affected by well-known
 issues  measured structure factors, while these are not systematic, they
 typically result in less-than ideal refinements. 
;
_vrf_PLAT090_C133_map37_C22Fe2S_rrp210430
;
PROBLEM: Poor Data / Parameter Ratio ....................       4.73 Note      
RESPONSE: The ratio was considered acceptable for this high pressure dataset.
; 
_vrf_PLAT911_C133_map37_C22Fe2S_rrp210430
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         11 Report
RESPONSE: Completeness of data is limited by shading of detector by diamond
 anvil cell.
;
# end Validation Reply Form

