A zero-dimensional lead-free bismuth-based metal halide: [C6H5(CH2)2CH(NH3)CH3]2BiCl5
Wei, Wen Juan; Gao, Hong Qiang; Tang, Yun Zhi; New Journal of Chemistry 46 (2022) 22999–23002; doi:10.1039/D2NJ04382C

data_7062088
_publ_section_title
;
 A zero-dimensional lead-free bismuth-based metal halide:
 [C6H5(CH2)2CH(NH3)CH3]2BiCl5
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22999
_journal_page_last               23002
_journal_paper_doi               10.1039/D2NJ04382C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C20 H32 Bi Cl5 N2'
_chemical_formula_weight         686.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2022-11-14 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.781(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4977(11)
_cell_length_b                   12.6339(6)
_cell_length_c                   11.9235(5)
_cell_measurement_reflns_used    6072
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2670
_cell_measurement_theta_min      4.2830
_cell_volume                     2694.3(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12083
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.417
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.049
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.024
_refine_diff_density_max         2.022
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         4748
_refine_ls_number_restraints     336
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0309P)^2^+12.5695P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4044
_reflns_number_total             4748
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj04382c2.cif
_cod_data_source_block           qt-18-1-bi-100k_auto
_cod_depositor_comments
'Adding full bibliography for 7062087--7062088.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062088
_shelxl_version_number           2013-2
_shelx_res_checksum              65967