[((<i>R</i>)-C<sub>8</sub>H<sub>12</sub>N)<sub>4</sub>][Bi<sub>2</sub>Br<sub>10</sub>] and [((<i>S</i>)-C<sub>8</sub>H<sub>12</sub>N)<sub>4</sub>][Bi<sub>2</sub>Br<sub>10</sub>]: Chiral Hybrid Bismuth Bromides Templated by Chiral Organic Cations.
Moon, Tae Hwan; Oh, Seung-Jin; Ok, Kang Min; ACS omega 3 (2018) 17895–17903; doi:10.1021/acsomega.8b02877

data_4516142
_publ_section_title
;
 [((<i>R</i>)-C<sub>8</sub>H<sub>12</sub>N)<sub>4</sub>][Bi<sub>2</sub>Br<sub>10</sub>]
 and
 [((<i>S</i>)-C<sub>8</sub>H<sub>12</sub>N)<sub>4</sub>][Bi<sub>2</sub>Br<sub>10</sub>]:
 Chiral Hybrid Bismuth Bromides Templated by Chiral Organic Cations.
;
_journal_issue                   12
_journal_name_full               'ACS omega'
_journal_page_first              17895
_journal_page_last               17903
_journal_paper_doi               10.1021/acsomega.8b02877
_journal_volume                  3
_journal_year                    2018
_chemical_absolute_configuration unk
_chemical_formula_moiety         'Bi2 Br10, 4(C8 H12 N)'
_chemical_formula_sum            'C32 H48 Bi2 Br10 N4'
_chemical_formula_weight         1705.70
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.44(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.997(2)
_cell_length_b                   14.728(3)
_cell_length_c                   13.940(3)
_cell_measurement_reflns_used    58520
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.548
_cell_measurement_theta_min      0.361
_cell_measurement_wavelength     0.63
_cell_volume                     2458.6(8)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.63
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28767
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        22.21
_diffrn_reflns_theta_max         27.164
_diffrn_reflns_theta_min         1.785
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    11.178
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.014
_refine_diff_density_max         1.56
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details
;
 Flack x determined using 4784 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.000(5)
_refine_ls_extinction_coef       0.00030(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     434
_refine_ls_number_reflns         15581
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0234P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.084
_refine_ls_wR_factor_ref         0.0884
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                12296
_reflns_number_total             15581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b02877_si_002.cif
_cod_data_source_block           SBr
_cod_original_cell_volume        2458.7(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4516142