#------------------------------------------------------------------------------
#$Date: 2023-03-02 12:08:01 +0200 (Thu, 02 Mar 2023) $
#$Revision: 281253 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/68/8106821.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8106821
loop_
_publ_author_name
'Zhao, Yan'
'Hu, Xu-Ze'
'Zhang, Rui'
_publ_section_title
;
 Crystal structure of poly[dibromido-(μ
 2--4,4′-bis-(pyrid-4-yl)biphenyl-κ 2 N:N′)lead(II)],
 C22H16N2PbBr2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              191
_journal_page_last               192
_journal_paper_doi               10.1515/ncrs-2015-0079
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C22 H16 Br2 N2 Pb'
_chemical_formula_weight         675.38
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 115.582(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.262(11)
_cell_length_b                   4.2743(15)
_cell_length_c                   16.205(6)
_cell_measurement_reflns_used    878
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.90
_cell_measurement_theta_min      2.52
_cell_volume                     2015.6(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_sigmaI/netI    0.1018
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5875
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.345
_exptl_absorpt_correction_T_max  0.1814
_exptl_absorpt_correction_T_min  0.0985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.006
_refine_diff_density_min         -1.743
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0612P)²+0.1998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1462
_reflns_number_gt                1209
_reflns_number_total             1872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0079_suppl.cif
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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_cell_volume        2015.5(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               8106821
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 1.0000 0.06681(19) 0.7500 0.0470(3) Uani 1 2 d S . .
Br1 Br 1.04592(7) 0.5324(4) 0.88711(13) 0.0842(6) Uani 1 1 d . . .
N1 N 0.9295(4) 0.110(3) 0.7952(9) 0.062(3) Uani 1 1 d . . .
C1 C 0.9362(6) -0.028(4) 0.8737(12) 0.075(5) Uani 1 1 d . . .
H1 H 0.9634 -0.1384 0.9057 0.090 Uiso 1 1 calc R . .
C2 C 0.9040(6) -0.014(3) 0.9094(11) 0.062(5) Uani 1 1 d . . .
H2 H 0.9095 -0.1146 0.9640 0.075 Uiso 1 1 calc R . .
C3 C 0.8640(5) 0.150(4) 0.8633(11) 0.058(4) Uani 1 1 d . . .
C4 C 0.8579(5) 0.296(4) 0.7824(10) 0.064(4) Uani 1 1 d . . .
H4 H 0.8315 0.4138 0.7498 0.077 Uiso 1 1 calc R . .
C5 C 0.8906(5) 0.267(4) 0.7510(11) 0.065(4) Uani 1 1 d . . .
H5 H 0.8855 0.3615 0.6957 0.078 Uiso 1 1 calc R . .
C6 C 0.8303(5) 0.178(3) 0.9026(10) 0.052(4) Uani 1 1 d . . .
C7 C 0.8388(6) 0.058(5) 0.9880(14) 0.103(8) Uani 1 1 d . . .
H7 H 0.8666 -0.0437 1.0216 0.124 Uiso 1 1 calc R . .
C8 C 0.8082(6) 0.083(5) 1.0240(13) 0.103(7) Uani 1 1 d . . .
H8 H 0.8156 -0.0052 1.0812 0.123 Uiso 1 1 calc R . .
C9 C 0.7663(5) 0.232(4) 0.9799(10) 0.056(4) Uani 1 1 d . . .
C10 C 0.7572(6) 0.333(5) 0.8951(12) 0.090(6) Uani 1 1 d . . .
H10 H 0.7286 0.4214 0.8602 0.108 Uiso 1 1 calc R . .
C11 C 0.7884(6) 0.314(5) 0.8565(12) 0.090(6) Uani 1 1 d . . .
H11 H 0.7803 0.3945 0.7983 0.108 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Pb1 N1 172.1(6) 2_756 .
N1 Pb1 Br1 87.0(3) 2_756 .
N1 Pb1 Br1 87.5(3) . .
N1 Pb1 Br1 87.5(3) 2_756 2_756
N1 Pb1 Br1 87.0(3) . 2_756
Br1 Pb1 Br1 92.28(8) . 2_756
N1 Pb1 Br1 93.1(3) 2_756 2_746
N1 Pb1 Br1 92.7(3) . 2_746
Br1 Pb1 Br1 176.06(5) . 2_746
Br1 Pb1 Br1 91.67(6) 2_756 2_746
N1 Pb1 Br1 92.7(3) 2_756 1_545
N1 Pb1 Br1 93.1(3) . 1_545
Br1 Pb1 Br1 91.67(6) . 1_545
Br1 Pb1 Br1 176.06(6) 2_756 1_545
Br1 Pb1 Br1 84.39(8) 2_746 1_545
Pb1 Br1 Pb1 91.67(6) . 1_565
C5 N1 C1 117.8(13) . .
C5 N1 Pb1 127.1(11) . .
C1 N1 Pb1 115.0(10) . .
N1 C1 C2 122.2(15) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C3 C2 C1 119.5(15) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
C2 C3 C4 117.5(14) . .
C2 C3 C6 119.9(14) . .
C4 C3 C6 122.5(15) . .
C5 C4 C3 119.6(15) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
N1 C5 C4 123.3(15) . .
N1 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
C11 C6 C7 115.4(15) . .
C11 C6 C3 122.5(15) . .
C7 C6 C3 122.1(14) . .
C8 C7 C6 122.3(16) . .
C8 C7 H7 118.9 . .
C6 C7 H7 118.9 . .
C7 C8 C9 123.1(17) . .
C7 C8 H8 118.4 . .
C9 C8 H8 118.4 . .
C10 C9 C8 114.2(15) . .
C10 C9 C9 122.5(18) . 7_657
C8 C9 C9 123.2(18) . 7_657
C9 C10 C11 123.7(15) . .
C9 C10 H10 118.1 . .
C11 C10 H10 118.1 . .
C6 C11 C10 121.1(16) . .
C6 C11 H11 119.5 . .
C10 C11 H11 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 N1 2.680(12) 2_756
Pb1 N1 2.680(12) .
Pb1 Br1 2.872(2) .
Pb1 Br1 2.872(2) 2_756
Pb1 Br1 3.083(2) 2_746
Pb1 Br1 3.083(2) 1_545
Br1 Pb1 3.083(2) 1_565
N1 C5 1.326(18) .
N1 C1 1.334(19) .
C1 C2 1.39(2) .
C1 H1 0.9300 .
C2 C3 1.37(2) .
C2 H2 0.9300 .
C3 C4 1.387(19) .
C3 C6 1.484(19) .
C4 C5 1.36(2) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C11 1.36(2) .
C6 C7 1.39(2) .
C7 C8 1.35(2) .
C7 H7 0.9300 .
C8 C9 1.38(2) .
C8 H8 0.9300 .
C9 C10 1.35(2) .
C9 C9 1.47(3) 7_657
C10 C11 1.40(2) .
C10 H10 0.9300 .
C11 H11 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Pb1 Br1 Pb1 87.4(3) 2_756 . . 1_565
N1 Pb1 Br1 Pb1 -86.9(3) . . . 1_565
Br1 Pb1 Br1 Pb1 0.0 2_756 . . 1_565
Br1 Pb1 Br1 Pb1 180.000(12) 2_746 . . 1_565
Br1 Pb1 Br1 Pb1 180.0 1_545 . . 1_565
N1 Pb1 N1 C5 54.3(13) 2_756 . . .
Br1 Pb1 N1 C5 100.5(13) . . . .
Br1 Pb1 N1 C5 8.1(13) 2_756 . . .
Br1 Pb1 N1 C5 -83.4(13) 2_746 . . .
Br1 Pb1 N1 C5 -167.9(13) 1_545 . . .
N1 Pb1 N1 C1 -121.5(12) 2_756 . . .
Br1 Pb1 N1 C1 -75.3(11) . . . .
Br1 Pb1 N1 C1 -167.8(12) 2_756 . . .
Br1 Pb1 N1 C1 100.7(11) 2_746 . . .
Br1 Pb1 N1 C1 16.2(12) 1_545 . . .
C5 N1 C1 C2 0(2) . . . .
Pb1 N1 C1 C2 176.6(12) . . . .
N1 C1 C2 C3 -1(3) . . . .
C1 C2 C3 C4 0(2) . . . .
C1 C2 C3 C6 -177.5(14) . . . .
C2 C3 C4 C5 1(2) . . . .
C6 C3 C4 C5 178.6(15) . . . .
C1 N1 C5 C4 1(2) . . . .
Pb1 N1 C5 C4 -174.8(12) . . . .
C3 C4 C5 N1 -2(3) . . . .
C2 C3 C6 C11 -174.0(17) . . . .
C4 C3 C6 C11 9(2) . . . .
C2 C3 C6 C7 4(2) . . . .
C4 C3 C6 C7 -173.4(17) . . . .
C11 C6 C7 C8 -2(3) . . . .
C3 C6 C7 C8 180.0(19) . . . .
C6 C7 C8 C9 -1(4) . . . .
C7 C8 C9 C10 4(3) . . . .
C7 C8 C9 C9 -178(2) . . . 7_657
C8 C9 C10 C11 -5(3) . . . .
C9 C9 C10 C11 177(2) 7_657 . . .
C7 C6 C11 C10 1(3) . . . .
C3 C6 C11 C10 179.4(18) . . . .
C9 C10 C11 C6 2(3) . . . .
