Black hybrid iodobismuthate containing linear anionic chains
Kotov, Vitalii Yu.; Ilyukhin, Andrey B.; Korlyukov, Alexander A.; Smol’yakov, Alexander F.; Kozyukhin, Sergey A.; New Journal of Chemistry 42 (2018) 6354–; doi:10.1039/C7NJ04948J

data_7057122
_publ_section_title
;
 Black hybrid iodobismuthate containing linear anionic chains
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6354
_journal_paper_doi               10.1039/C7NJ04948J
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         '2(C14 H18 N2), Bi2 I10'
_chemical_formula_sum            'C28 H36 Bi2 I10 N4'
_chemical_formula_weight         2115.57
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_audit_conform_dict_name         cif_core.dic
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_audit_creation_date             2017-04-03T10:58:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-08-08 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.0000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5628(6)
_cell_length_b                   12.2070(6)
_cell_length_c                   15.2026(7)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.14
_cell_measurement_theta_min      2.33
_cell_volume                     2328.19(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            64771
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.378
_diffrn_reflns_theta_min         2.328
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.202
_exptl_absorpt_correction_T_max  0.1626
_exptl_absorpt_correction_T_min  0.0757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.018
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.522
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         9555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0237
_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^)+(0.0200P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0507
_reflns_Friedel_coverage         0
_reflns_number_gt                8236
_reflns_number_total             9555
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj04948j2.cif
_cod_data_source_block           1_100K
_cod_depositor_comments
'Adding full bibliography for 7057122--7057126.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7057122
_shelx_res_checksum              95551