The crystal structure of bis(2-hydroxypyrimidinium) pentachloridobismuthate(III), (C4N2H5O)2BiCl5
Hao, Munan; Jin, Shifeng; Ma, Yuxin; Zhou, Junyan; Zhang, Zeyu; Zhao, Changchun; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 885–886; doi:10.1515/ncrs-2020-0078

data_8105319
_publ_section_title
;
 The crystal structure of bis(2-hydroxypyrimidinium)
 pentachloridobismuthate(III), (C4N2H5O)2BiCl5
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              885
_journal_page_last               886
_journal_paper_doi               10.1515/ncrs-2020-0078
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'Bi Cl5,2(C4 H5 N2 O)'
_chemical_formula_sum            'C8 H10 Bi Cl5 N4 O2'
_chemical_formula_weight         580.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 93.557(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1065(5)
_cell_length_b                   14.5950(8)
_cell_length_c                   12.7195(8)
_cell_measurement_reflns_used    4238
_cell_measurement_temperature    273
_cell_measurement_theta_max      28.410
_cell_measurement_theta_min      2.293
_cell_volume                     1687.28(17)
_computing_cell_refinement       'Bruker Smart [1]'
_computing_data_collection       'Bruker Smart [1]'
_computing_data_reduction        'Bruker Smart [1]'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009) [4]'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009) [4]'
_computing_structure_refinement  'ShelXL 2014/7 (Sheldrick, 2015) [3]'
_computing_structure_solution    'ShelXS n/a (Sheldrick, 2008) [2]'
_diffrn_ambient_temperature      273
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28978
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.410
_diffrn_reflns_theta_min         2.640
_exptl_absorpt_coefficient_mu    11.245
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   0.889
_exptl_transmission_factor_min   0.748
_refine_diff_density_max         1.457
_refine_diff_density_min         -1.836
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+2.3418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0612
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3737
_reflns_number_total             4209
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2020-0078_suppl.cif
_cod_data_source_block           1
_cod_database_code               8105319
_shelx_estimated_absorpt_t_max   0.424
_shelx_estimated_absorpt_t_min   0.217
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C8(H8), C2(H2), C7(H7), N2(H2A), N4(H4), C3(H3A), C4(H4A), N3(H3),
 C6(H6)
;