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#$Date: 2021-08-26 10:26:22 +0300 (Thu, 26 Aug 2021) $
#$Revision: 268229 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/44/1564400.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_1564400
loop_
_publ_author_name
'Hui, Yuan-Yuan'
'Bai, Chao'
'Hu, Huai-Ming'
'Lv, Bei'
'Wang, Xiaofang'
_publ_section_title
;
 The effects of the coordination orientation and steric hindrance of
 ligands on the structural diversity of Pb(II) coordination polymers
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119751
_journal_paper_doi               10.1016/j.ica.2020.119751
_journal_volume                  510
_journal_year                    2020
_chemical_formula_moiety         'C18 H10 N2 O4 Pb'
_chemical_formula_sum            'C18 H10 N2 O4 Pb'
_chemical_formula_weight         525.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.924(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9856(10)
_cell_length_b                   19.794(3)
_cell_length_c                   11.1255(17)
_cell_measurement_reflns_used    4053
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      2.76
_cell_volume                     1527.1(4)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7465
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.058
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    11.075
_exptl_absorpt_correction_T_max  0.264
_exptl_absorpt_correction_T_min  0.171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.286
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.679
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0542P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0788
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2393
_reflns_number_total             2698
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            compound1.cif
_cod_data_source_block           nw2074_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1564400
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.28013(3) 0.70569(2) 0.45146(2) 0.02712(11) Uani 1 1 d . . . . .
N1 N 0.2922(7) 0.6077(2) 0.6009(4) 0.0283(11) Uani 1 1 d . . . . .
N2 N 0.2671(6) 0.5933(2) 0.3591(4) 0.0237(10) Uani 1 1 d . . . . .
O1 O 0.2797(8) 0.70820(19) 0.2315(4) 0.0473(13) Uani 1 1 d . . . . .
O2 O 0.2709(9) 0.6512(3) 0.0591(4) 0.0616(15) Uani 1 1 d . . . . .
O3 O 0.0687(6) 0.1622(2) 0.0506(4) 0.0380(10) Uani 1 1 d . . . . .
O4 O 0.3742(6) 0.1717(2) 0.0211(4) 0.0408(11) Uani 1 1 d . . . . .
C1 C 0.2962(9) 0.6184(3) 0.7208(5) 0.0359(14) Uani 1 1 d . . . . .
H1 H 0.3152 0.6622 0.7500 0.043 Uiso 1 1 calc R U . . .
C2 C 0.2736(9) 0.5681(3) 0.8010(5) 0.0374(15) Uani 1 1 d . . . . .
H2 H 0.2757 0.5774 0.8830 0.045 Uiso 1 1 calc R U . . .
C3 C 0.2475(9) 0.5029(4) 0.7582(5) 0.0395(16) Uani 1 1 d . . . . .
H3 H 0.2330 0.4675 0.8112 0.047 Uiso 1 1 calc R U . . .
C4 C 0.2430(8) 0.4907(3) 0.6333(5) 0.0334(14) Uani 1 1 d . . . . .
H4 H 0.2247 0.4473 0.6021 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2664(7) 0.5444(3) 0.5587(5) 0.0233(12) Uani 1 1 d . . . . .
C6 C 0.2621(7) 0.5365(3) 0.4251(5) 0.0214(11) Uani 1 1 d . . . . .
C7 C 0.2538(7) 0.4731(3) 0.3705(5) 0.0246(12) Uani 1 1 d . . . . .
H7 H 0.2565 0.4345 0.4183 0.030 Uiso 1 1 calc R U . . .
C8 C 0.2416(7) 0.4667(3) 0.2453(5) 0.0256(12) Uani 1 1 d . . . . .
C9 C 0.2456(8) 0.5268(3) 0.1796(5) 0.0298(13) Uani 1 1 d . . . . .
H9 H 0.2370 0.5255 0.0955 0.036 Uiso 1 1 calc R U . . .
C10 C 0.2622(8) 0.5882(3) 0.2391(5) 0.0261(12) Uani 1 1 d . . . . .
C11 C 0.2721(10) 0.6546(3) 0.1691(5) 0.0363(14) Uani 1 1 d . . . . .
C12 C 0.2278(8) 0.3991(3) 0.1890(5) 0.0272(12) Uani 1 1 d . . . . .
C13 C 0.1536(8) 0.3459(3) 0.2507(5) 0.0279(12) Uani 1 1 d . . . . .
H13 H 0.1069 0.3542 0.3241 0.034 Uiso 1 1 calc R U . . .
C14 C 0.1481(8) 0.2812(3) 0.2054(5) 0.0305(13) Uani 1 1 d . . . . .
H14 H 0.0948 0.2468 0.2475 0.037 Uiso 1 1 calc R U . . .
C15 C 0.2210(7) 0.2668(3) 0.0976(5) 0.0255(12) Uani 1 1 d . . . . .
C16 C 0.2936(8) 0.3201(3) 0.0332(5) 0.0291(12) Uani 1 1 d . . . . .
H16 H 0.3405 0.3117 -0.0401 0.035 Uiso 1 1 calc R U . . .
C17 C 0.2950(9) 0.3850(3) 0.0793(5) 0.0327(13) Uani 1 1 d . . . . .
H17 H 0.3422 0.4201 0.0356 0.039 Uiso 1 1 calc R U . . .
C18 C 0.2248(9) 0.1966(3) 0.0524(4) 0.0291(15) Uani 1 1 d . . . . .
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'
O O 0.0106 0.0060 '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
O1 Pb1 N2 66.63(13) . .
O1 Pb1 O4 90.70(17) . 2_655
N2 Pb1 O4 77.99(15) . 2_655
O1 Pb1 N1 131.57(14) . .
N2 Pb1 N1 65.08(14) . .
O4 Pb1 N1 76.06(14) 2_655 .
O1 Pb1 O3 96.34(16) . 2
N2 Pb1 O3 72.88(14) . 2
O4 Pb1 O3 144.20(15) 2_655 2
N1 Pb1 O3 73.08(14) . 2
C5 N1 C1 118.6(5) . .
C5 N1 Pb1 119.3(3) . .
C1 N1 Pb1 121.4(4) . .
C10 N2 C6 119.0(5) . .
C10 N2 Pb1 118.8(4) . .
C6 N2 Pb1 122.2(3) . .
C11 O1 Pb1 121.8(4) . .
C18 O3 Pb1 128.4(4) . 2_545
C18 O4 Pb1 133.9(4) . 2_645
N1 C1 C2 123.0(6) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C1 C2 C3 118.7(6) . .
C1 C2 H2 120.7 . .
C3 C2 H2 120.7 . .
C2 C3 C4 119.2(6) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C5 C4 C3 118.4(6) . .
C5 C4 H4 120.8 . .
C3 C4 H4 120.8 . .
N1 C5 C4 122.1(5) . .
N1 C5 C6 115.6(5) . .
C4 C5 C6 122.2(5) . .
N2 C6 C7 121.2(5) . .
N2 C6 C5 117.3(5) . .
C7 C6 C5 121.6(5) . .
C8 C7 C6 120.8(5) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C7 C8 C9 116.4(5) . .
C7 C8 C12 120.0(5) . .
C9 C8 C12 123.6(5) . .
C10 C9 C8 120.2(5) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
N2 C10 C9 122.3(5) . .
N2 C10 C11 116.6(5) . .
C9 C10 C11 121.1(5) . .
O2 C11 O1 126.0(6) . .
O2 C11 C10 117.8(6) . .
O1 C11 C10 116.2(5) . .
C17 C12 C13 117.8(5) . .
C17 C12 C8 123.0(5) . .
C13 C12 C8 119.1(5) . .
C14 C13 C12 121.3(5) . .
C14 C13 H13 119.3 . .
C12 C13 H13 119.3 . .
C13 C14 C15 120.8(5) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
C14 C15 C16 118.6(5) . .
C14 C15 C18 120.7(5) . .
C16 C15 C18 120.7(5) . .
C17 C16 C15 119.7(5) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C16 C17 C12 121.7(5) . .
C16 C17 H17 119.2 . .
C12 C17 H17 119.2 . .
O4 C18 O3 121.7(5) . .
O4 C18 C15 121.3(5) . .
O3 C18 C15 117.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O1 2.447(5) .
Pb1 N2 2.448(4) .
Pb1 O4 2.490(4) 2_655
Pb1 N1 2.550(5) .
Pb1 O3 2.582(4) 2
N1 C5 1.342(7) .
N1 C1 1.348(7) .
N2 C10 1.335(7) .
N2 C6 1.344(7) .
O1 C11 1.266(7) .
O2 C11 1.225(7) .
O3 C18 1.284(7) .
O3 Pb1 2.582(4) 2_545
O4 C18 1.242(7) .
O4 Pb1 2.490(4) 2_645
C1 C2 1.358(9) .
C1 H1 0.9300 .
C2 C3 1.380(9) .
C2 H2 0.9300 .
C3 C4 1.407(8) .
C3 H3 0.9300 .
C4 C5 1.371(8) .
C4 H4 0.9300 .
C5 C6 1.491(7) .
C6 C7 1.393(7) .
C7 C8 1.390(7) .
C7 H7 0.9300 .
C8 C9 1.399(8) .
C8 C12 1.476(8) .
C9 C10 1.382(8) .
C9 H9 0.9300 .
C10 C11 1.532(8) .
C12 C17 1.388(7) .
C12 C13 1.392(8) .
C13 C14 1.373(8) .
C13 H13 0.9300 .
C14 C15 1.388(8) .
C14 H14 0.9300 .
C15 C16 1.404(8) .
C15 C18 1.478(8) .
C16 C17 1.383(8) .
C16 H16 0.9300 .
C17 H17 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
C5 N1 C1 C2 -0.6(9) . . . .
Pb1 N1 C1 C2 169.9(5) . . . .
N1 C1 C2 C3 0.7(10) . . . .
C1 C2 C3 C4 -0.7(9) . . . .
C2 C3 C4 C5 0.5(9) . . . .
C1 N1 C5 C4 0.4(8) . . . .
Pb1 N1 C5 C4 -170.3(4) . . . .
C1 N1 C5 C6 179.6(5) . . . .
Pb1 N1 C5 C6 8.9(6) . . . .
C3 C4 C5 N1 -0.3(9) . . . .
C3 C4 C5 C6 -179.5(5) . . . .
C10 N2 C6 C7 0.6(7) . . . .
Pb1 N2 C6 C7 179.7(4) . . . .
C10 N2 C6 C5 -179.6(5) . . . .
Pb1 N2 C6 C5 -0.5(6) . . . .
N1 C5 C6 N2 -5.7(7) . . . .
C4 C5 C6 N2 173.5(5) . . . .
N1 C5 C6 C7 174.1(5) . . . .
C4 C5 C6 C7 -6.7(8) . . . .
N2 C6 C7 C8 -2.9(8) . . . .
C5 C6 C7 C8 177.2(5) . . . .
C6 C7 C8 C9 2.3(8) . . . .
C6 C7 C8 C12 -178.4(5) . . . .
C7 C8 C9 C10 0.4(8) . . . .
C12 C8 C9 C10 -178.8(5) . . . .
C6 N2 C10 C9 2.2(8) . . . .
Pb1 N2 C10 C9 -176.9(4) . . . .
C6 N2 C10 C11 -178.9(5) . . . .
Pb1 N2 C10 C11 2.0(6) . . . .
C8 C9 C10 N2 -2.8(9) . . . .
C8 C9 C10 C11 178.4(5) . . . .
Pb1 O1 C11 O2 179.9(6) . . . .
Pb1 O1 C11 C10 0.3(8) . . . .
N2 C10 C11 O2 178.9(6) . . . .
C9 C10 C11 O2 -2.2(9) . . . .
N2 C10 C11 O1 -1.6(8) . . . .
C9 C10 C11 O1 177.4(6) . . . .
C7 C8 C12 C17 -151.8(6) . . . .
C9 C8 C12 C17 27.4(8) . . . .
C7 C8 C12 C13 24.7(8) . . . .
C9 C8 C12 C13 -156.1(5) . . . .
C17 C12 C13 C14 0.5(8) . . . .
C8 C12 C13 C14 -176.2(5) . . . .
C12 C13 C14 C15 1.6(9) . . . .
C13 C14 C15 C16 -2.5(8) . . . .
C13 C14 C15 C18 176.6(5) . . . .
C14 C15 C16 C17 1.4(8) . . . .
C18 C15 C16 C17 -177.7(6) . . . .
C15 C16 C17 C12 0.6(9) . . . .
C13 C12 C17 C16 -1.6(9) . . . .
C8 C12 C17 C16 174.9(6) . . . .
Pb1 O4 C18 O3 -164.3(4) 2_645 . . .
Pb1 O4 C18 C15 13.4(8) 2_645 . . .
Pb1 O3 C18 O4 -160.4(4) 2_545 . . .
Pb1 O3 C18 C15 21.8(7) 2_545 . . .
C14 C15 C18 O4 -129.5(6) . . . .
C16 C15 C18 O4 49.6(8) . . . .
C14 C15 C18 O3 48.3(7) . . . .
C16 C15 C18 O3 -132.5(6) . . . .
