Perovskite-derived structure modulation in the iron sulfate family
Lan, Yuanqi; Yan, Qi; Zhang, Xinyuan; Yao, Wenjiao; Wang, Chenchen; Lee, Chun-Sing; Lightfoot, Philip; Tang, Yongbing; Chemical Communications  (2022) –; doi:10.1039/D2CC02242G

data_7130196
_publ_section_title
;
 Perovskite-derived structure modulation in the iron sulfate family
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02242G
_journal_year                    2022
_chemical_formula_sum            'F8 Fe3 Na12 O24 S6'
_chemical_formula_weight         1171.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-26 deposited with the CCDC.	2022-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                113.231(3)
_cell_angle_beta                 105.646(2)
_cell_angle_gamma                108.917(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4765(8)
_cell_length_b                   9.5081(9)
_cell_length_c                   9.6072(8)
_cell_measurement_reflns_used    2973
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.099
_cell_measurement_theta_min      2.5
_cell_volume                     669.18(11)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Mercury2'
_diffrn_measurement_method       'profile sata from \w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14846
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.099
_diffrn_reflns_theta_min         2.555
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.428
_exptl_absorpt_correction_T_max  0.483
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10'
_exptl_crystal_colour            light-red
_exptl_crystal_density_diffrn    2.908
_exptl_crystal_description       block
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+0.8480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0669
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2573
_reflns_number_total             2973
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc02242g2.cif
_cod_data_source_block           shelx_CCDC2
_cod_original_cell_volume        669.18(10)
_cod_database_code               7130196
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.443
_shelx_estimated_absorpt_t_max   0.530
_shelx_res_checksum              67293