Synthesis and crystal structure of catena-poly[(μ2-nicotinato-κ2 O,O′: κ1 N)-(nitrato-κ1 O)-(bis(2-benzimidazol-ylmethyl)amine-κ3 N,N′,N′′)lead(II)], C22H18N7O5Pb
Jia, Yan-hui; Huang, Fang-Fang; Peng, Mei-Hong; Nie, Feng-Mei; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 227–229; doi:10.1515/ncrs-2016-0217

data_8106491
_publ_section_title
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 Synthesis and crystal structure of catena-poly[(\m2-nicotinato-\k2
 O,O&#x2032;: \k1 N)-(nitrato-\k1
 O)-(bis(2-benzimidazol-ylmethyl)amine-\k3
 N,N&#x2032;,N&#x2032;&#x2032;)lead(II)], C22H18N7O5Pb
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_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              227
_journal_page_last               229
_journal_paper_doi               10.1515/ncrs-2016-0217
_journal_volume                  232
_journal_year                    2017
_chemical_formula_sum            'C22 H18 N7 O5 Pb'
_chemical_formula_weight         667.62
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                72.451(6)
_cell_angle_beta                 86.900(6)
_cell_angle_gamma                88.098(7)
_cell_formula_units_Z            4
_cell_length_a                   7.7446(17)
_cell_length_b                   16.914(3)
_cell_length_c                   17.726(3)
_cell_measurement_reflns_used    7113
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.119
_cell_measurement_theta_min      2.364
_cell_volume                     2210.3(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23726
_diffrn_reflns_theta_full        29.12
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.685
_exptl_absorpt_correction_T_max  0.3143
_exptl_absorpt_correction_T_min  0.1999
_exptl_absorpt_correction_type   Multi-scans
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.094
_refine_diff_density_min         -2.332
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         11446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0159P)^2^+0.1160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                8547
_reflns_number_total             11446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0217_suppl.cif
_cod_data_source_block           bo1480
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8106491