Crystal structure of bis(2,3-diphenyltetrazolidine-5-thione-κ1 S)-(nitrato-κ1 O)-(nitrato-κ2 O,O′)lead(II), C26H20N10O6S2Pb
Li, Zhuang-yu; Liu, E; Liu, Xiao-jing; Jian, Fang-fang; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 869–871; doi:10.1515/ncrs-2020-0068

data_8105314
_publ_section_title
;
 Crystal structure of bis(2,3-diphenyltetrazolidine-5-thione-\k1
 S)-(nitrato-\k1 O)-(nitrato-\k2 O,O&#x2032;)lead(II), C26H20N10O6S2Pb
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              869
_journal_page_last               871
_journal_paper_doi               10.1515/ncrs-2020-0068
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C26 H20 N9 O3 Pb S2, N O3'
_chemical_formula_sum            'C26 H20 N10 O6 Pb S2'
_chemical_formula_weight         839.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     direct
_cell_angle_alpha                113.14(3)
_cell_angle_beta                 92.05(3)
_cell_angle_gamma                102.75(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3480(19)
_cell_length_b                   12.985(3)
_cell_length_c                   14.278(3)
_cell_measurement_reflns_used    3347
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.17
_cell_volume                     1539.8(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293.0
_diffrn_measured_fraction_theta_full 0.9916
_diffrn_measured_fraction_theta_max 0.9916
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7057
_diffrn_reflns_theta_full        26.9702
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    5.673
_exptl_absorpt_correction_T_max  0.9138
_exptl_absorpt_correction_T_min  0.9024
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.8113
_exptl_crystal_description       block
_exptl_crystal_F_000             810.5406
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.5048
_refine_diff_density_min         -1.4503
_refine_diff_density_rms         0.2061
_refine_ls_d_res_high            0.7836
_refine_ls_d_res_low             13.0063
_refine_ls_goodness_of_fit_ref   1.0419
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6644
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.0404
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.8999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0874
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                5294
_reflns_number_total             6644
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            suppl_ncrs-2020-0068_suppl.cif
_cod_data_source_block           1
_cod_database_code               8105314
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24)
;
_olex2_submission_special_instructions 'No special instructions were received'