#------------------------------------------------------------------------------
#$Date: 2020-02-05 07:56:10 +0200 (Wed, 05 Feb 2020) $
#$Revision: 247896 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/72/1557209.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1557209
loop_
_publ_author_name
'Malin, Artem V.'
'Ivlev, Sergei I.'
'Ostvald, Roman V.'
'Kraus, Florian'
_publ_section_title
;
 Redetermination of the crystal structure of caesium
 tetrafluoridobromate(III) from single-crystal X-ray diffraction data
;
_journal_coeditor_code           WM4121
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x200114
_journal_paper_doi               10.1107/S2414314620001145
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'Cs Br F4'
_chemical_formula_moiety         'Br F4 -, Cs +'
_chemical_formula_sum            'Br Cs F4'
_chemical_formula_weight         288.82
_chemical_name_common            'Caesium tetrafluoridobromate(III)'
_chemical_name_systematic        'Caesium tetrafluoridobromate(III)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5075(3)
_cell_length_b                   6.7890(3)
_cell_length_c                   12.2572(6)
_cell_measurement_reflns_used    2913
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.77
_cell_measurement_theta_min      3.252
_cell_volume                     458.30(4)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker 2018)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2019)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution    'coordinates taken from previous refinement'
_diffrn_ambient_temperature      100
_diffrn_detector                 'PHOTON 100'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8570
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.424
_diffrn_reflns_theta_min         3.324
_diffrn_source                   'microfocus X-ray tube'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.745
_exptl_absorpt_correction_T_max  0.5577
_exptl_absorpt_correction_T_min  0.3301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.186
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.876
_refine_ls_extinction_coef       0.00232(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         669
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0119
_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/[σ²(Fo²)+(0.0065P)²+0.5686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0212
_refine_ls_wR_factor_ref         0.0217
_reflns_number_gt                622
_reflns_number_total             669
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm4121sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1557209.cif.'
_cod_database_code               1557209
_cod_database_fobs_code          1557209
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.272
_shelx_estimated_absorpt_t_max   0.433
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Cs Cs1 0.500000 0.500000 0.71714(2) 0.01008(4) Uani d 1
Br Br1 0.500000 0.000000 0.500000 0.00720(6) Uani d 1
Br Br2 0.500000 0.000000 0.000000 0.00760(6) Uani d 1
F F1 0.500000 0.000000 0.34482(12) 0.0155(3) Uani d 1
F F2 0.500000 0.19339(16) 0.11100(9) 0.0169(2) Uani d 1
F F3 0.500000 0.2777(2) 0.500000 0.0141(3) Uani d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
F2 Cs1 F2 9_666 10_556 89.32(4)
F2 Cs1 F3 9_666 9_666 105.79(3)
F2 Cs1 F3 10_556 9_666 164.90(3)
F2 Cs1 F3 9_666 . 164.90(3)
F2 Cs1 F3 10_556 . 105.79(3)
F3 Cs1 F3 9_666 . 59.11(4)
F2 Cs1 F1 9_666 5 69.423(18)
F2 Cs1 F1 10_556 5 69.423(18)
F3 Cs1 F1 9_666 5 115.46(2)
F3 Cs1 F1 . 5 115.46(2)
F2 Cs1 F1 9_666 5_455 69.423(18)
F2 Cs1 F1 10_556 5_455 69.423(18)
F3 Cs1 F1 9_666 5_455 115.46(2)
F3 Cs1 F1 . 5_455 115.46(2)
F1 Cs1 F1 5 5_455 120.78(5)
F2 Cs1 F2 9_666 6 123.869(16)
F2 Cs1 F2 10_556 6 90.05(2)
F3 Cs1 F2 9_666 6 81.61(2)
F3 Cs1 F2 . 6 57.553(17)
F1 Cs1 F2 5 6 156.305(19)
F1 Cs1 F2 5_455 6 58.13(3)
F2 Cs1 F2 9_666 5 90.05(2)
F2 Cs1 F2 10_556 5 123.868(16)
F3 Cs1 F2 9_666 5 57.553(17)
F3 Cs1 F2 . 5 81.61(2)
F1 Cs1 F2 5 5 58.13(3)
F1 Cs1 F2 5_455 5 156.305(19)
F2 Cs1 F2 6 5 133.81(3)
F2 Cs1 F2 9_666 5_455 90.05(2)
F2 Cs1 F2 10_556 5_455 123.868(17)
F3 Cs1 F2 9_666 5_455 57.553(17)
F3 Cs1 F2 . 5_455 81.61(2)
F1 Cs1 F2 5 5_455 156.305(19)
F1 Cs1 F2 5_455 5_455 58.13(3)
F2 Cs1 F2 6 5_455 46.64(4)
F2 Cs1 F2 5 5_455 112.26(3)
F2 Cs1 F2 9_666 6_655 123.868(17)
F2 Cs1 F2 10_556 6_655 90.05(2)
F3 Cs1 F2 9_666 6_655 81.61(2)
F3 Cs1 F2 . 6_655 57.553(17)
F1 Cs1 F2 5 6_655 58.13(3)
F1 Cs1 F2 5_455 6_655 156.305(19)
F2 Cs1 F2 6 6_655 112.26(3)
F2 Cs1 F2 5 6_655 46.64(4)
F2 Cs1 F2 5_455 6_655 133.81(3)
F2 Cs1 F1 9_666 9_656 147.27(3)
F2 Cs1 F1 10_556 9_656 57.95(3)
F3 Cs1 F1 9_666 9_656 106.94(3)
F3 Cs1 F1 . 9_656 47.83(3)
F1 Cs1 F1 5 9_656 96.194(16)
F1 Cs1 F1 5_455 9_656 96.194(16)
F2 Cs1 F1 6 9_656 61.838(19)
F2 Cs1 F1 5 9_656 107.50(2)
F2 Cs1 F1 5_455 9_656 107.50(2)
F2 Cs1 F1 6_655 9_656 61.838(19)
F2 Cs1 F1 9_666 9_666 57.95(3)
F2 Cs1 F1 10_556 9_666 147.27(3)
F3 Cs1 F1 9_666 9_666 47.83(3)
F3 Cs1 F1 . 9_666 106.94(3)
F1 Cs1 F1 5 9_666 96.194(16)
F1 Cs1 F1 5_455 9_666 96.194(16)
F2 Cs1 F1 6 9_666 107.50(2)
F2 Cs1 F1 5 9_666 61.838(19)
F2 Cs1 F1 5_455 9_666 61.838(19)
F2 Cs1 F1 6_655 9_666 107.50(2)
F1 Cs1 F1 9_656 9_666 154.77(5)
F3 Br1 F3 . 9_656 180.0
F3 Br1 F1 . 9_656 90.0
F3 Br1 F1 9_656 9_656 90.0
F3 Br1 F1 . . 90.0
F3 Br1 F1 9_656 . 90.0
F1 Br1 F1 9_656 . 180.0
F2 Br2 F2 9_655 10 87.96(7)
F2 Br2 F2 9_655 2_655 92.04(7)
F2 Br2 F2 10 2_655 180.00(6)
F2 Br2 F2 9_655 . 180.0
F2 Br2 F2 10 . 92.04(7)
F2 Br2 F2 2_655 . 87.96(7)
F2 Br2 Cs1 9_655 5_544 120.01(2)
F2 Br2 Cs1 10 5_544 120.005(19)
F2 Br2 Cs1 2_655 5_544 59.995(19)
F2 Br2 Cs1 . 5_544 59.99(2)
F2 Br2 Cs1 9_655 13 59.99(2)
F2 Br2 Cs1 10 13 59.995(19)
F2 Br2 Cs1 2_655 13 120.005(19)
F2 Br2 Cs1 . 13 120.01(2)
Cs1 Br2 Cs1 5_544 13 180.0
F2 Br2 Cs1 9_655 5_444 120.01(2)
F2 Br2 Cs1 10 5_444 120.005(19)
F2 Br2 Cs1 2_655 5_444 59.995(19)
F2 Br2 Cs1 . 5_444 59.99(2)
Cs1 Br2 Cs1 5_544 5_444 91.951(5)
Cs1 Br2 Cs1 13 5_444 88.049(5)
F2 Br2 Cs1 9_655 13_655 59.99(2)
F2 Br2 Cs1 10 13_655 59.995(19)
F2 Br2 Cs1 2_655 13_655 120.005(19)
F2 Br2 Cs1 . 13_655 120.01(2)
Cs1 Br2 Cs1 5_544 13_655 88.049(5)
Cs1 Br2 Cs1 13 13_655 91.951(5)
Cs1 Br2 Cs1 5_444 13_655 180.0
Br1 F1 Cs1 . 5_444 119.61(2)
Br1 F1 Cs1 . 5_544 119.61(2)
Cs1 F1 Cs1 5_444 5_544 120.78(5)
Br1 F1 Cs1 . 9_656 102.61(2)
Cs1 F1 Cs1 5_444 9_656 83.807(16)
Cs1 F1 Cs1 5_544 9_656 83.807(16)
Br1 F1 Cs1 . 9_666 102.61(2)
Cs1 F1 Cs1 5_444 9_666 83.807(16)
Cs1 F1 Cs1 5_544 9_666 83.807(16)
Cs1 F1 Cs1 9_656 9_666 154.78(5)
Br2 F2 Cs1 . 9_666 179.32(6)
Br2 F2 Cs1 . 5_444 90.42(3)
Cs1 F2 Cs1 9_666 5_444 89.95(2)
Br2 F2 Cs1 . 5_544 90.42(3)
Cs1 F2 Cs1 9_666 5_544 89.95(2)
Cs1 F2 Cs1 5_444 5_544 112.26(3)
Br1 F3 Cs1 . 9_666 119.56(2)
Br1 F3 Cs1 . . 119.56(2)
Cs1 F3 Cs1 9_666 . 120.89(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cs1 F2 9_666 2.9615(11)
Cs1 F2 10_556 2.9615(11)
Cs1 F3 9_666 3.0597(7)
Cs1 F3 . 3.0597(7)
Cs1 F1 5 3.1674(8)
Cs1 F1 5_455 3.1674(8)
Cs1 F2 6 3.3166(7)
Cs1 F2 5 3.3166(7)
Cs1 F2 5_455 3.3166(7)
Cs1 F2 6_655 3.3166(7)
Cs1 F1 9_656 3.4784(4)
Cs1 F1 9_666 3.4784(4)
Br1 F3 . 1.8852(13)
Br1 F3 9_656 1.8853(13)
Br1 F1 9_656 1.9020(15)
Br1 F1 . 1.9020(15)
Br2 F2 9_655 1.8907(10)
Br2 F2 10 1.8907(10)
Br2 F2 2_655 1.8907(10)
Br2 F2 . 1.8907(10)
