Incorporation of nitrate ions into halobismuthates
Pandey, Souvik; Pradeep, Prajisha; Venugopal M, Anjali; Aswanth, A.A.; Andrews, Alex P.; Venugopal, Ajay; Inorganica Chimica Acta 511 (2020) 119754–; doi:10.1016/j.ica.2020.119754

data_1564154
_publ_section_title
;
 Incorporation of nitrate ions into halobismuthates
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119754
_journal_paper_doi               10.1016/j.ica.2020.119754
_journal_volume                  511
_journal_year                    2020
_chemical_formula_moiety         'Bi2 Cl10, 2(C6 H10 N2), 2(H2 O)'
_chemical_formula_sum            'C12 H24 Bi2 Cl10 N4 O2'
_chemical_formula_weight         1028.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                107.9200(10)
_cell_angle_beta                 103.4700(10)
_cell_angle_gamma                103.6630(10)
_cell_formula_units_Z            1
_cell_length_a                   7.42560(10)
_cell_length_b                   10.4710(2)
_cell_length_c                   10.6081(2)
_cell_measurement_reflns_used    9672
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.51
_cell_measurement_theta_min      2.39
_cell_volume                     719.73(2)
_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-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11514
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_min         3.055
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    13.154
_exptl_absorpt_correction_T_max  0.1496
_exptl_absorpt_correction_T_min  0.0979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.374
_exptl_crystal_density_meas      2.373
_exptl_crystal_density_method    NONE
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0185(4)
_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   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2810
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0147
_refine_ls_R_factor_gt           0.0136
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0148P)^2^+0.3880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0331
_refine_ls_wR_factor_ref         0.0335
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2712
_reflns_number_total             2810
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-511-119754.cif
_cod_data_source_block           1
_cod_database_code               1564154
_shelx_estimated_absorpt_t_min   0.213
_shelx_estimated_absorpt_t_max   0.301
_shelxl_version_number           2014-3
_shelx_res_checksum              54533
_shelx_hkl_checksum              50936