A High Dimensional Oxysulfide Built from Large Iron-based Clusters with Partial Charge-Ordering
Almoussawi, Batoul; Arevalo-Lopez, Angel M.; Simon, Pardis; Kabbour, Houria; Chemical Communications  (2021) –; doi:10.1039/D1CC04501F

data_7129064
_publ_section_title
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 A High Dimensional Oxysulfide Built from Large Iron-based Clusters with
 Partial Charge-Ordering
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC04501F
_journal_year                    2021
_chemical_formula_sum            'Ba10 Fe7.755 O12 S18 Si3 Zn5.245'
_chemical_formula_weight         3002.7
_space_group_IT_number           217
_space_group_name_Hall           'I -4 2 3'
_space_group_name_H-M_alt        'I -4 3 m'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_audit_update_record
;
2021-10-06 deposited with the CCDC.	2021-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.33800(10)
_cell_length_b                   13.33800(10)
_cell_length_c                   13.33800(10)
_cell_measurement_reflns_used    33587
_cell_measurement_temperature    293
_cell_measurement_theta_max      21.87
_cell_measurement_theta_min      1.7
_cell_volume                     2372.86(3)
_computing_data_collection       'APEX3 (Bruker AXS, 2016)'
_computing_structure_refinement
'JANA2006 (V. Pet?\'i?ek, M. Dusek & L. Palatinus, 2014)'
_computing_structure_solution    'SUPERFLIP (A. van der Lee, 2013)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'Bruker CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.1432
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33587
_diffrn_reflns_theta_full        21.87
_diffrn_reflns_theta_max         21.87
_diffrn_reflns_theta_min         1.7
_exptl_absorpt_coefficient_mu    7.304
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.2027
_exptl_crystal_description       block
_exptl_crystal_F_000             2690
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.50
_refine_diff_density_min         -0.88
_refine_ls_abs_structure_details
'  257 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.04(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.25
_refine_ls_goodness_of_fit_ref   1.31
_refine_ls_number_constraints    6
_refine_ls_number_parameters     30
_refine_ls_number_reflns         586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.0373
_refine_ls_shift/su_mean         0.0031
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0246
_refine_ls_wR_factor_ref         0.0275
_reflns_number_gt                517
_reflns_number_total             586
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d1cc04501f2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_formula_sum        'Ba10 Fe7.755 Zn5.245 S18 Si3 O12'
_cod_database_code               7129064