#------------------------------------------------------------------------------
#$Date: 2021-05-17 11:30:43 +0300 (Mon, 17 May 2021) $
#$Revision: 265272 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/25/1562597.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_1562597
loop_
_publ_author_name
'Yu, Xiao-Yang'
'Xin, Rui'
'Gao, Wei-Ping'
'Wang, Na'
'Zhang, Xiao'
'Yang, Yan-Yan'
'Qu, Xiao-Shu'
_publ_section_title
;
 Three PbII coordination polymers based on
 2-(pyridin-2-yl)-1H-imidazole-4,5-dicarboxylic acid: Syntheses, crystal
 structures, and fluorescent properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              314
_journal_page_last               320
_journal_paper_doi               10.1016/j.jssc.2013.06.018
_journal_volume                  204
_journal_year                    2013
_chemical_formula_sum            'C10 H10 Cl N3 O6 Pb'
_chemical_formula_weight         510.85
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.176(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9386(2)
_cell_length_b                   10.9038(3)
_cell_length_c                   13.9396(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1311.24(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4659
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    13.103
_exptl_absorpt_correction_T_max  0.1107
_exptl_absorpt_correction_T_min  0.0587
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.375
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0261
_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)+(0.0255P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                2073
_reflns_number_total             2305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-204-314.cif
_cod_data_source_block           yxy1
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1562597
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.98851(2) 0.97471(2) 0.172030(16) 0.02880(10) Uani 1 1 d . . .
C1 C 0.8290(6) 1.2593(5) 0.1036(4) 0.0280(13) Uani 1 1 d . . .
H1 H 0.9325 1.2752 0.1071 0.034 Uiso 1 1 calc R . .
C2 C 0.7255(6) 1.3553(5) 0.0821(4) 0.0312(13) Uani 1 1 d . . .
H2 H 0.7583 1.4338 0.0710 0.037 Uiso 1 1 calc R . .
C3 C 0.5715(7) 1.3322(5) 0.0776(4) 0.0335(14) Uani 1 1 d . . .
H3 H 0.4984 1.3949 0.0638 0.040 Uiso 1 1 calc R . .
C4 C 0.5291(6) 1.2147(5) 0.0938(4) 0.0257(12) Uani 1 1 d . . .
H4 H 0.4263 1.1971 0.0913 0.031 Uiso 1 1 calc R . .
C5 C 0.6385(6) 1.1228(5) 0.1139(3) 0.0190(11) Uani 1 1 d . . .
C6 C 0.6047(6) 0.9952(4) 0.1347(4) 0.0192(11) Uani 1 1 d . . .
C7 C 0.4846(6) 0.8261(5) 0.1556(4) 0.0214(12) Uani 1 1 d . . .
C8 C 0.6419(6) 0.8053(4) 0.1753(4) 0.0183(11) Uani 1 1 d . . .
C9 C 0.3479(6) 0.7464(5) 0.1562(4) 0.0287(13) Uani 1 1 d . . .
C10 C 0.7348(6) 0.6930(5) 0.2081(4) 0.0247(12) Uani 1 1 d . . .
Cl1 Cl 0.85524(15) 0.89827(12) -0.03345(10) 0.0294(3) Uani 1 1 d . . .
N1 N 0.7888(5) 1.1449(4) 0.1196(3) 0.0218(10) Uani 1 1 d . . .
N2 N 0.7134(5) 0.9122(4) 0.1620(3) 0.0220(10) Uani 1 1 d . . .
N3 N 0.4641(5) 0.9474(4) 0.1299(3) 0.0203(9) Uani 1 1 d . . .
H3A H 0.3772 0.9859 0.1137 0.024 Uiso 1 1 calc R . .
O1 O 0.8771(4) 0.6985(4) 0.2304(3) 0.0372(10) Uani 1 1 d . . .
O2 O 0.6591(5) 0.5927(3) 0.2135(3) 0.0365(10) Uani 1 1 d . . .
O3 O 0.3771(4) 0.6323(4) 0.1700(3) 0.0338(9) Uani 1 1 d . . .
O4 O 0.2201(4) 0.7934(4) 0.1422(3) 0.0413(11) Uani 1 1 d . . .
O1W O 0.9223(5) 1.0219(3) 0.3474(3) 0.0408(11) Uani 1 1 d . . .
H1WA H 0.9907 1.0665 0.3855 0.049 Uiso 1 1 d R . .
H1WB H 0.8431 1.0635 0.3502 0.049 Uiso 1 1 d R . .
O2W O 0.1611(5) 0.3845(4) 0.0009(3) 0.0602(14) Uani 1 1 d . . .
H2WA H 0.1569 0.4214 0.0539 0.072 Uiso 1 1 d R . .
H2WB H 0.1805 0.3110 0.0207 0.072 Uiso 1 1 d R . .
H6 H 0.4719 0.6101 0.1826 0.072 Uiso 1 1 d 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'
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'
Cl Cl 0.1484 0.1585 '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
N2 Pb1 N1 65.22(13) . .
N2 Pb1 O1W 70.19(13) . .
N1 Pb1 O1W 79.55(12) . .
N2 Pb1 Cl1 74.14(10) . .
N1 Pb1 Cl1 81.43(10) . .
O1W Pb1 Cl1 144.01(10) . .
N2 Pb1 Cl1 134.47(10) . 3_775
N1 Pb1 Cl1 83.57(10) . 3_775
O1W Pb1 Cl1 137.81(9) . 3_775
Cl1 Pb1 Cl1 68.88(4) . 3_775
N1 C1 C2 123.6(5) . .
C1 C2 C3 118.3(5) . .
C4 C3 C2 118.5(5) . .
C3 C4 C5 120.0(5) . .
N1 C5 C4 121.8(5) . .
N1 C5 C6 114.3(4) . .
C4 C5 C6 123.9(5) . .
N2 C6 N3 111.0(4) . .
N2 C6 C5 122.5(4) . .
N3 C6 C5 126.5(4) . .
N3 C7 C8 105.7(4) . .
N3 C7 C9 120.5(5) . .
C8 C7 C9 133.9(5) . .
N2 C8 C7 108.8(4) . .
N2 C8 C10 120.2(4) . .
C7 C8 C10 131.0(5) . .
O4 C9 O3 125.5(5) . .
O4 C9 C7 119.0(5) . .
O3 C9 C7 115.5(5) . .
O1 C10 O2 123.1(5) . .
O1 C10 C8 119.8(5) . .
O2 C10 C8 117.1(5) . .
Pb1 Cl1 Pb1 111.12(4) . 3_775
C1 N1 C5 117.8(4) . .
C1 N1 Pb1 122.1(3) . .
C5 N1 Pb1 120.0(3) . .
C6 N2 C8 106.9(4) . .
C6 N2 Pb1 117.9(3) . .
C8 N2 Pb1 135.1(3) . .
C6 N3 C7 107.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 N2 2.520(4) .
Pb1 N1 2.546(4) .
Pb1 O1W 2.711(4) .
Pb1 Cl1 2.9210(13) .
Pb1 Cl1 3.0022(13) 3_775
C1 N1 1.333(6) .
C1 C2 1.377(7) .
C2 C3 1.385(7) .
C3 C4 1.372(7) .
C4 C5 1.377(7) .
C5 N1 1.347(6) .
C5 C6 1.469(7) .
C6 N2 1.309(6) .
C6 N3 1.346(6) .
C7 N3 1.370(6) .
C7 C8 1.379(7) .
C7 C9 1.501(7) .
C8 N2 1.365(6) .
C8 C10 1.482(7) .
C9 O4 1.220(7) .
C9 O3 1.276(7) .
C10 O1 1.230(6) .
C10 O2 1.299(6) .
Cl1 Pb1 3.0022(13) 3_775
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3A Cl1 0.86 2.44 3.283(4) 167.5 3_675
O1W H1WA O2W 0.85 1.98 2.790(6) 159.6 4_676
O1W H1WB O3 0.85 2.06 2.886(5) 165.3 2_655
O1W H1WB O4 0.85 2.58 3.241(5) 135.6 2_655
O2W H2WA O1W 0.85 2.03 2.844(6) 161.5 2_645
O2W H2WB Cl1 0.85 2.32 3.125(5) 158.8 3_665
O3 H6 O2 0.85 1.63 2.471(5) 169.9 .
