Preparation, characterization and DFT+U study of the polar Fe<sup>3+</sup>-based phase Ba<sub>5</sub>Fe<sub>2</sub>ZnIn<sub>4</sub>S<sub>15</sub> containing <i>S</i> = 5/2 zigzag chains.
Almoussawi, Batoul; Duffort, Victor; Arevalo-Lopez, Angel M; Braun, Maxime; Djelal, Nora; Kabbour, Houria; Dalton transactions (Cambridge, England : 2003) 51 (2022) 9522–9530; doi:10.1039/d2dt00733a

data_7710286
_publ_section_title
;
 Preparation, characterization and DFT+U study of the polar
 Fe<sup>3+</sup>-based phase
 Ba<sub>5</sub>Fe<sub>2</sub>ZnIn<sub>4</sub>S<sub>15</sub> containing
 <i>S</i> = 5/2 zigzag chains.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9522
_journal_page_last               9530
_journal_paper_doi               10.1039/d2dt00733a
_journal_volume                  51
_journal_year                    2022
_chemical_formula_sum            'Ba5 Fe2 In4 S15 Zn'
_chemical_formula_weight         1804
_space_group_IT_number           40
_space_group_name_Hall           'A 2 -2a'
_space_group_name_H-M_alt        'A m a 2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      40
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_audit_update_record
;
2022-01-31 deposited with the CCDC.	2022-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.4580(19)
_cell_length_b                   18.551(6)
_cell_length_c                   6.464(5)
_cell_measurement_reflns_used    37736
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.72
_cell_measurement_theta_min      1.73
_cell_volume                     2813(2)
_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  0.119
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            37736
_diffrn_reflns_theta_full        19.72
_diffrn_reflns_theta_max         19.72
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    6.841
_exptl_absorpt_correction_T_max  0.7387
_exptl_absorpt_correction_T_min  0.6607
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'SADABS-2016 (Krause, L. et al, J. Appl. Cryst. 48 (2015) 3-10)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.2599
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.39
_refine_diff_density_min         -1.86
_refine_ls_abs_structure_details
'  1190 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.47
_refine_ls_goodness_of_fit_ref   1.42
_refine_ls_number_constraints    1
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2633
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.0178
_refine_ls_shift/su_mean         0.0014
_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          0.0374
_refine_ls_wR_factor_ref         0.0386
_reflns_number_gt                2325
_reflns_number_total             2633
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d2dt00733a2.cif
_cod_data_source_block           I
_cod_depositor_comments
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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 

 Adding full bibliography for 7710286.cif.
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_cod_original_formula_sum        'Ba5 Fe2 Zn In4 S15'
_cod_database_code               7710286