Synthesis, crystal structure, magnetic and electronic properties of the caesium-based transition metal halide Cs3Fe2Br9
Wei, Fengxia; Brivio, Federico; Wu, Yue; Sun, Shijing; Bristowe, Paul D.; Cheetham, Anthony K.; Journal of Materials Chemistry C 6 (2018) 3573–; doi:10.1039/C7TC04798C

data_7236989
_publ_section_title
;
 Synthesis, crystal structure, magnetic and electronic properties of the
 caesium-based transition metal halide Cs3Fe2Br9
;
_journal_issue                   14
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3573
_journal_paper_doi               10.1039/C7TC04798C
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         '0.5(Cl12 Cs4 Fe2 Na2)'
_chemical_formula_sum            'Cl6 Cs2 Fe Na'
_chemical_formula_weight         557.36
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_primary     direct
_audit_creation_date             2017-06-01
_audit_creation_method
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Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
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_audit_update_record
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2017-09-16 deposited with the CCDC.
2017-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.34030(13)
_cell_length_b                   10.34030(13)
_cell_length_c                   10.34030(13)
_cell_measurement_reflns_used    1137
_cell_measurement_temperature    299.5(8)
_cell_measurement_theta_max      27.9990
_cell_measurement_theta_min      3.4010
_cell_volume                     1105.60(2)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.5(8)
_diffrn_detector                 'CCD plate'
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_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
  1 omega  -22.00   33.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -26.4511   37.0000   90.0000 55

  2 omega   57.00  116.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       25.5136  178.0000   30.0000 59

  3 omega  -49.00   53.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -26.4511   37.0000 -150.0000 102

  4 omega -100.00  -17.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -26.4511  -57.0000  -90.0000 83

  5 omega -107.00   14.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -26.4511  -77.0000  120.0000 121
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
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_diffrn_orient_matrix_UB_11      0.0384741000
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_diffrn_orient_matrix_UB_21      -0.0300192000
_diffrn_orient_matrix_UB_22      0.0340765000
_diffrn_orient_matrix_UB_23      -0.0514267000
_diffrn_orient_matrix_UB_31      0.0481744000
_diffrn_orient_matrix_UB_32      0.0486475000
_diffrn_orient_matrix_UB_33      0.0041331000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0093
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1841
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.032
_diffrn_reflns_theta_min         3.413
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.274
_exptl_absorpt_correction_T_max  0.332
_exptl_absorpt_correction_T_min  0.223
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.348
_exptl_crystal_description       cube
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.2139
_exptl_crystal_size_mid          0.2052
_exptl_crystal_size_min          0.1783
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.0023(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         97
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0924
_reflns_Friedel_coverage         0.000
_reflns_number_gt                95
_reflns_number_total             97
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc04798c2.cif
_cod_data_source_block           fw_116_fecl-2_abs
_cod_original_cell_volume        1105.60(4)
_cod_database_code               7236989
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Cs2 Na Fe Cl6'
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'