#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:54:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180404 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/73/7207357.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_7207357
loop_
_publ_author_name
'Yuan, Gang'
'Shao, Kui-Zhan'
'Du, Dong-Ying'
'Wang, Xin-Long'
'Su, Zhong-Min'
'Ma, Jian-Fang'
_publ_section_title
;
 Secondary ligand-directed assembly of metal--organic coordination
 polymers based on a 2-(pyridin-4-yl)-1H-imidazole-4,5-dicarboxylic acid
 ligand: Syntheses, structures and photoluminescent properties
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1865
_journal_paper_doi               10.1039/c1ce06178j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C12 H11 Cd2 N3 O8'
_chemical_formula_sum            'C12 H11 Cd2 N3 O8'
_chemical_formula_weight         550.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 102.243(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.562(6)
_cell_length_b                   6.941(2)
_cell_length_c                   16.190(1)
_cell_measurement_reflns_used    1250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      3.52
_cell_volume                     1489.4(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      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     0.71069
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7183
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    2.907
_exptl_absorpt_correction_T_max  0.546
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    2.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         2618
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0291
_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)+(0.0320P)²+0.9638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                2119
_reflns_number_total             2618
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1ce06178j.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1489.4(13)
_cod_original_sg_symbol_H-M      'P2(1)/n '
_cod_database_code               7207357
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cd1 Cd 0.79417(2) 1.34721(5) -0.14056(2) 0.01870(11) Uani 1 1 d .
Cd2 Cd 0.71563(2) 0.53954(5) 0.15073(2) 0.02581(12) Uani 1 1 d .
C1 C 0.8839(3) 0.2956(7) 0.2659(3) 0.0222(11) Uani 1 1 d .
C2 C 0.9396(3) 0.4232(6) 0.2178(3) 0.0168(10) Uani 1 1 d .
C3 C 1.0394(3) 0.4462(6) 0.2119(3) 0.0162(10) Uani 1 1 d .
C4 C 1.1343(3) 0.3580(6) 0.2587(3) 0.0203(10) Uani 1 1 d .
C5 C 0.9479(3) 0.6445(6) 0.1249(3) 0.0176(10) Uani 1 1 d .
C6 C 0.9131(3) 0.7940(6) 0.0614(3) 0.0199(10) Uani 1 1 d .
C7 C 0.8546(4) 0.9448(7) 0.0806(3) 0.0342(13) Uani 1 1 d .
H7 H 0.8383 0.9517 0.1336 0.041 Uiso 1 1 calc R
C8 C 0.8212(4) 1.0831(8) 0.0213(4) 0.0350(14) Uani 1 1 d .
H8 H 0.7834 1.1847 0.0357 0.042 Uiso 1 1 calc R
C9 C 0.9324(3) 0.7888(7) -0.0187(3) 0.0227(11) Uani 1 1 d .
H9 H 0.9712 0.6899 -0.0340 0.027 Uiso 1 1 calc R
C10 C 0.8938(3) 0.9316(7) -0.0764(3) 0.0249(11) Uani 1 1 d .
H10 H 0.9057 0.9240 -0.1308 0.030 Uiso 1 1 calc R
C11 C 0.6719(4) 0.6200(7) -0.0380(3) 0.0238(11) Uani 1 1 d .
C12 C 0.6180(4) 0.7093(8) -0.1197(3) 0.0342(13) Uani 1 1 d .
H12A H 0.6642 0.7238 -0.1568 0.051 Uiso 1 1 calc R
H12B H 0.5923 0.8333 -0.1087 0.051 Uiso 1 1 calc R
H12C H 0.5631 0.6277 -0.1460 0.051 Uiso 1 1 calc R
H1A H 0.617(5) 0.206(10) 0.070(2) 0.10(3) Uiso 1 1 d D
H2A H 0.510(3) 0.785(12) 0.029(5) 0.13(4) Uiso 1 1 d D
H1B H 0.657(7) 0.145(7) 0.151(4) 0.14(4) Uiso 1 1 d D
H2B H 0.448(5) 0.774(11) 0.085(3) 0.10(3) Uiso 1 1 d D
N1 N 0.8829(3) 0.5523(5) 0.1643(2) 0.0204(9) Uani 1 1 d .
N2 N 1.0442(3) 0.5859(5) 0.1533(2) 0.0176(8) Uani 1 1 d .
N3 N 0.8401(3) 1.0798(6) -0.0568(3) 0.0243(9) Uani 1 1 d .
O1 O 0.7986(2) 0.3566(5) 0.2753(2) 0.0332(9) Uani 1 1 d .
O2 O 0.9174(2) 0.1347(5) 0.2916(2) 0.0298(8) Uani 1 1 d .
O3 O 1.1309(2) 0.2352(5) 0.3148(2) 0.0260(8) Uani 1 1 d .
O4 O 1.2161(2) 0.4089(5) 0.2398(2) 0.0240(8) Uani 1 1 d .
O5 O 0.6409(3) 0.6671(5) 0.0281(2) 0.0376(9) Uani 1 1 d .
O6 O 0.7435(2) 0.5037(5) -0.0353(2) 0.0263(8) Uani 1 1 d .
O1W O 0.6526(3) 0.2406(6) 0.1177(3) 0.0446(10) Uani 1 1 d D
O2W O 0.4535(3) 0.8226(7) 0.0377(3) 0.0510(11) Uani 1 1 d 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'
Cd Cd -0.8075 1.2024 '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
O6 Cd1 O3 85.88(12) 1_565 4_575
O6 Cd1 N2 115.00(12) 1_565 3_775
O3 Cd1 N2 156.36(13) 4_575 3_775
O6 Cd1 N3 91.78(14) 1_565 .
O3 Cd1 N3 96.24(13) 4_575 .
N2 Cd1 N3 94.15(13) 3_775 .
O6 Cd1 O4 100.91(12) 1_565 3_775
O3 Cd1 O4 92.99(12) 4_575 3_775
N2 Cd1 O4 73.01(12) 3_775 3_775
N3 Cd1 O4 164.81(13) . 3_775
O5 Cd2 N1 109.52(14) . .
O5 Cd2 O1W 94.41(16) . .
N1 Cd2 O1W 112.59(15) . .
O5 Cd2 O2 90.00(13) . 2_655
N1 Cd2 O2 144.82(13) . 2_655
O1W Cd2 O2 93.99(14) . 2_655
O5 Cd2 O1 171.99(13) . .
N1 Cd2 O1 70.09(12) . .
O1W Cd2 O1 78.67(15) . .
O2 Cd2 O1 94.48(12) 2_655 .
O5 Cd2 O1 90.59(13) . 2_655
N1 Cd2 O1 95.57(12) . 2_655
O1W Cd2 O1 147.66(14) . 2_655
O2 Cd2 O1 54.02(11) 2_655 2_655
O1 Cd2 O1 97.42(6) . 2_655
O5 Cd2 C1 90.16(14) . 2_655
N1 Cd2 C1 121.31(14) . 2_655
O1W Cd2 C1 120.50(16) . 2_655
O2 Cd2 C1 26.61(12) 2_655 2_655
O1 Cd2 C1 96.81(13) . 2_655
O1 Cd2 C1 27.41(12) 2_655 2_655
O2 C1 O1 122.5(4) . .
O2 C1 C2 121.3(4) . .
O1 C1 C2 116.1(4) . .
O2 C1 Cd2 55.8(2) . 2_645
O1 C1 Cd2 66.6(3) . 2_645
C2 C1 Cd2 176.3(3) . 2_645
N1 C2 C3 108.0(4) . .
N1 C2 C1 116.3(4) . .
C3 C2 C1 135.8(4) . .
N2 C3 C2 108.7(4) . .
N2 C3 C4 118.9(4) . .
C2 C3 C4 132.3(4) . .
O3 C4 O4 122.4(4) . .
O3 C4 C3 119.4(4) . .
O4 C4 C3 118.3(4) . .
N2 C5 N1 112.1(4) . .
N2 C5 C6 126.5(4) . .
N1 C5 C6 121.3(4) . .
C9 C6 C7 117.6(4) . .
C9 C6 C5 123.0(4) . .
C7 C6 C5 119.3(4) . .
C8 C7 C6 119.5(5) . .
C8 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
N3 C8 C7 123.3(5) . .
N3 C8 H8 118.3 . .
C7 C8 H8 118.3 . .
C6 C9 C10 119.7(4) . .
C6 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
N3 C10 C9 122.4(5) . .
N3 C10 H10 118.8 . .
C9 C10 H10 118.8 . .
O6 C11 O5 121.8(5) . .
O6 C11 C12 121.5(5) . .
O5 C11 C12 116.7(4) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C5 N1 C2 105.9(4) . .
C5 N1 Cd2 136.2(3) . .
C2 N1 Cd2 117.4(3) . .
C5 N2 C3 105.3(4) . .
C5 N2 Cd1 141.4(3) . 3_775
C3 N2 Cd1 113.2(3) . 3_775
C10 N3 C8 117.4(4) . .
C10 N3 Cd1 124.9(3) . .
C8 N3 Cd1 117.3(3) . .
C1 O1 Cd2 110.2(3) . .
C1 O1 Cd2 85.9(3) . 2_645
Cd2 O1 Cd2 140.63(15) . 2_645
C1 O2 Cd2 97.5(3) . 2_645
C4 O3 Cd1 102.7(3) . 4_676
C4 O4 Cd1 116.5(3) . 3_775
C11 O5 Cd2 118.8(3) . .
C11 O6 Cd1 130.0(3) . 1_545
Cd2 O1W H1A 126(5) . .
Cd2 O1W H1B 127(5) . .
H1A O1W H1B 108(3) . .
H2A O2W H2B 106(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O6 2.248(3) 1_565
Cd1 O3 2.253(3) 4_575
Cd1 N2 2.292(4) 3_775
Cd1 N3 2.305(4) .
Cd1 O4 2.318(3) 3_775
Cd2 O5 2.214(4) .
Cd2 N1 2.235(4) .
Cd2 O1W 2.265(4) .
Cd2 O2 2.297(3) 2_655
Cd2 O1 2.446(3) .
Cd2 O1 2.533(4) 2_655
Cd2 C1 2.752(5) 2_655
C1 O2 1.243(5) .
C1 O1 1.270(5) .
C1 C2 1.489(6) .
C1 Cd2 2.752(5) 2_645
C2 N1 1.364(5) .
C2 C3 1.385(6) .
C3 N2 1.367(6) .
C3 C4 1.481(6) .
C4 O3 1.253(6) .
C4 O4 1.262(5) .
C5 N2 1.353(5) .
C5 N1 1.353(6) .
C5 C6 1.467(6) .
C6 C9 1.376(7) .
C6 C7 1.388(7) .
C7 C8 1.366(7) .
C7 H7 0.9300 .
C8 N3 1.342(7) .
C8 H8 0.9300 .
C9 C10 1.386(6) .
C9 H9 0.9300 .
C10 N3 1.338(6) .
C10 H10 0.9300 .
C11 O6 1.256(5) .
C11 O5 1.271(6) .
C11 C12 1.504(7) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
N2 Cd1 2.292(4) 3_775
O1 Cd2 2.533(4) 2_645
O2 Cd2 2.297(3) 2_645
O3 Cd1 2.253(3) 4_676
O4 Cd1 2.318(3) 3_775
O6 Cd1 2.248(3) 1_545
O1W H1A 0.848(10) .
O1W H1B 0.846(10) .
O2W H2A 0.848(10) .
O2W H2B 0.847(10) .
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_4
O2 C1 C2 N1 154.1(4) . .
O1 C1 C2 N1 -22.6(6) . .
Cd2 C1 C2 N1 115(5) 2_645 .
O2 C1 C2 C3 -25.2(8) . .
O1 C1 C2 C3 158.1(5) . .
Cd2 C1 C2 C3 -64(5) 2_645 .
N1 C2 C3 N2 -1.5(5) . .
C1 C2 C3 N2 177.8(5) . .
N1 C2 C3 C4 174.8(5) . .
C1 C2 C3 C4 -5.9(9) . .
N2 C3 C4 O3 177.2(4) . .
C2 C3 C4 O3 1.3(8) . .
N2 C3 C4 O4 -3.3(7) . .
C2 C3 C4 O4 -179.3(5) . .
N2 C5 C6 C9 56.2(7) . .
N1 C5 C6 C9 -126.0(5) . .
N2 C5 C6 C7 -126.4(5) . .
N1 C5 C6 C7 51.5(6) . .
C9 C6 C7 C8 -1.7(7) . .
C5 C6 C7 C8 -179.3(5) . .
C6 C7 C8 N3 1.4(9) . .
C7 C6 C9 C10 0.1(7) . .
C5 C6 C9 C10 177.6(4) . .
C6 C9 C10 N3 2.0(7) . .
N2 C5 N1 C2 -2.6(5) . .
C6 C5 N1 C2 179.3(4) . .
N2 C5 N1 Cd2 -173.8(3) . .
C6 C5 N1 Cd2 8.1(7) . .
C3 C2 N1 C5 2.4(5) . .
C1 C2 N1 C5 -177.1(4) . .
C3 C2 N1 Cd2 175.5(3) . .
C1 C2 N1 Cd2 -3.9(5) . .
O5 Cd2 N1 C5 14.0(5) . .
O1W Cd2 N1 C5 117.6(4) . .
O2 Cd2 N1 C5 -106.2(5) 2_655 .
O1 Cd2 N1 C5 -174.5(5) . .
O1 Cd2 N1 C5 -78.6(5) 2_655 .
C1 Cd2 N1 C5 -88.7(5) 2_655 .
O5 Cd2 N1 C2 -156.5(3) . .
O1W Cd2 N1 C2 -52.9(4) . .
O2 Cd2 N1 C2 83.3(4) 2_655 .
O1 Cd2 N1 C2 15.0(3) . .
O1 Cd2 N1 C2 110.9(3) 2_655 .
C1 Cd2 N1 C2 100.8(3) 2_655 .
N1 C5 N2 C3 1.7(5) . .
C6 C5 N2 C3 179.6(4) . .
N1 C5 N2 Cd1 -174.2(3) . 3_775
C6 C5 N2 Cd1 3.8(8) . 3_775
C2 C3 N2 C5 -0.1(5) . .
C4 C3 N2 C5 -176.9(4) . .
C2 C3 N2 Cd1 177.1(3) . 3_775
C4 C3 N2 Cd1 0.3(5) . 3_775
C9 C10 N3 C8 -2.3(7) . .
C9 C10 N3 Cd1 169.9(3) . .
C7 C8 N3 C10 0.5(8) . .
C7 C8 N3 Cd1 -172.2(4) . .
O6 Cd1 N3 C10 -168.7(4) 1_565 .
O3 Cd1 N3 C10 105.2(4) 4_575 .
N2 Cd1 N3 C10 -53.5(4) 3_775 .
O4 Cd1 N3 C10 -21.9(7) 3_775 .
O6 Cd1 N3 C8 3.5(4) 1_565 .
O3 Cd1 N3 C8 -82.6(4) 4_575 .
N2 Cd1 N3 C8 118.7(4) 3_775 .
O4 Cd1 N3 C8 150.3(5) 3_775 .
O2 C1 O1 Cd2 -142.5(4) . .
C2 C1 O1 Cd2 34.1(5) . .
Cd2 C1 O1 Cd2 -143.1(2) 2_645 .
O2 C1 O1 Cd2 0.6(4) . 2_645
C2 C1 O1 Cd2 177.3(4) . 2_645
O5 Cd2 O1 C1 62.0(10) . .
N1 Cd2 O1 C1 -26.7(3) . .
O1W Cd2 O1 C1 92.6(3) . .
O2 Cd2 O1 C1 -174.2(3) 2_655 .
O1 Cd2 O1 C1 -120.0(3) 2_655 .
C1 Cd2 O1 C1 -147.6(3) 2_655 .
O5 Cd2 O1 Cd2 -47.3(10) . 2_645
N1 Cd2 O1 Cd2 -136.0(3) . 2_645
O1W Cd2 O1 Cd2 -16.7(2) . 2_645
O2 Cd2 O1 Cd2 76.5(2) 2_655 2_645
O1 Cd2 O1 Cd2 130.7(3) 2_655 2_645
C1 Cd2 O1 Cd2 103.1(2) 2_655 2_645
O1 C1 O2 Cd2 -0.7(5) . 2_645
C2 C1 O2 Cd2 -177.2(4) . 2_645
O4 C4 O3 Cd1 -0.6(5) . 4_676
C3 C4 O3 Cd1 178.8(3) . 4_676
O3 C4 O4 Cd1 -176.0(4) . 3_775
C3 C4 O4 Cd1 4.6(5) . 3_775
O6 C11 O5 Cd2 -0.1(6) . .
C12 C11 O5 Cd2 179.5(3) . .
N1 Cd2 O5 C11 45.7(4) . .
O1W Cd2 O5 C11 -70.2(4) . .
O2 Cd2 O5 C11 -164.2(4) 2_655 .
O1 Cd2 O5 C11 -40.1(11) . .
O1 Cd2 O5 C11 141.8(4) 2_655 .
C1 Cd2 O5 C11 169.2(4) 2_655 .
O5 C11 O6 Cd1 166.0(3) . 1_545
C12 C11 O6 Cd1 -13.6(7) . 1_545
