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_7236990
_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         '0.25(Br16 Cs4 Fe4)'
_chemical_formula_sum            'Br4 Cs Fe'
_chemical_formula_weight         508.40
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_primary     dual
_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
;
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                   12.0861(5)
_cell_length_b                   7.4271(3)
_cell_length_c                   9.8187(4)
_cell_measurement_reflns_used    746
_cell_measurement_temperature    299.0(6)
_cell_measurement_theta_max      24.5490
_cell_measurement_theta_min      3.4340
_cell_volume                     881.37(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_collection
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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)
;
_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)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.0(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1183
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_details
;
  1 omega -100.00  -60.00   1.0000   41.9750
omega____ theta____ kappa____ phi______ frames
    -      -27.2013 -178.0000 -180.0000 40

  2 omega -101.00   23.00   1.0000   41.9750
omega____ theta____ kappa____ phi______ frames
    -      -27.2013  -19.0000   90.0000 124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0483227000
_diffrn_orient_matrix_UB_12      -0.0001001000
_diffrn_orient_matrix_UB_13      -0.0409648000
_diffrn_orient_matrix_UB_21      0.0126212000
_diffrn_orient_matrix_UB_22      -0.0883186000
_diffrn_orient_matrix_UB_23      0.0226441000
_diffrn_orient_matrix_UB_31      -0.0307973000
_diffrn_orient_matrix_UB_32      -0.0364220000
_diffrn_orient_matrix_UB_33      -0.0550105000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2107
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.225
_diffrn_reflns_theta_min         2.673
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    23.813
_exptl_absorpt_correction_T_max  0.152
_exptl_absorpt_correction_T_min  0.016
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
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            'reddish brown'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    3.831
_exptl_crystal_description       needle
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.2942
_exptl_crystal_size_mid          0.1158
_exptl_crystal_size_min          0.0905
_refine_diff_density_max         2.232
_refine_diff_density_min         -1.960
_refine_diff_density_rms         0.273
_refine_ls_extinction_coef       0.0017(10)
_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   1.080
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         1049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0679
_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^)+(0.1142P)^2^+8.8431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2006
_refine_ls_wR_factor_ref         0.2255
_reflns_Friedel_coverage         0.000
_reflns_number_gt                712
_reflns_number_total             1049
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc04798c2.cif
_cod_data_source_block           fw120_brown_abs
_cod_database_code               7236990
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Cs Fe Br4'
_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'