#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:54:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180404 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/73/7207355.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_7207355
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         'C30 H18 Cd3 N6 O20, 2(H2O0.50)'
_chemical_formula_sum            'C30 H22 Cd3 N6 O21'
_chemical_formula_weight         1139.70
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.175(4)
_cell_angle_beta                 100.408(3)
_cell_angle_gamma                113.747(8)
_cell_formula_units_Z            1
_cell_length_a                   8.652(2)
_cell_length_b                   9.105(6)
_cell_length_c                   12.290(5)
_cell_measurement_reflns_used    1286
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      3.52
_cell_volume                     862.7(7)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Smart ApexII CCD'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5288
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.935
_exptl_absorpt_correction_T_max  0.565
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    2.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3004
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0584P)²+0.7954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                3255
_reflns_number_total             3839
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1ce06178j.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        862.7(8)
_cod_database_code               7207355
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.0000 0.0000 1.0000 0.02707(15) Uani 1 2 d S
Cd2 Cd 0.51622(4) 0.45830(4) 0.66688(2) 0.02065(13) Uani 1 1 d .
C1 C 0.4222(6) 0.5934(5) 0.8698(4) 0.0229(9) Uani 1 1 d .
C2 C 0.3377(6) 0.4165(5) 0.8670(3) 0.0185(9) Uani 1 1 d .
C3 C 0.2202(5) 0.3214(5) 0.9267(3) 0.0177(9) Uani 1 1 d .
C4 C 0.1459(6) 0.3670(5) 1.0139(4) 0.0244(10) Uani 1 1 d .
C5 C 0.2725(5) 0.1661(5) 0.8156(3) 0.0184(9) Uani 1 1 d .
C6 C 0.2651(6) 0.0170(5) 0.7548(3) 0.0192(9) Uani 1 1 d .
C7 C 0.3931(6) 0.0206(5) 0.7004(4) 0.0297(11) Uani 1 1 d .
H7 H 0.4854 0.1183 0.6988 0.036 Uiso 1 1 calc R
C8 C 0.3818(6) -0.1219(6) 0.6489(4) 0.0312(11) Uani 1 1 d .
H8 H 0.4680 -0.1206 0.6128 0.037 Uiso 1 1 calc R
C9 C 0.1214(7) -0.2685(6) 0.6988(4) 0.0314(11) Uani 1 1 d .
H9 H 0.0285 -0.3672 0.6972 0.038 Uiso 1 1 calc R
C10 C 0.1270(6) -0.1287(5) 0.7517(4) 0.0274(10) Uani 1 1 d .
H10 H 0.0376 -0.1327 0.7853 0.033 Uiso 1 1 calc R
C11 C 1.0839(5) 1.3334(5) 0.5877(3) 0.0198(9) Uani 1 1 d .
C12 C 1.0435(5) 1.1609(5) 0.5415(3) 0.0174(8) Uani 1 1 d .
C13 C 0.9015(5) 1.0347(5) 0.5646(3) 0.0186(9) Uani 1 1 d .
H13 H 0.8352 1.0582 0.6086 0.022 Uiso 1 1 calc R
C14 C 0.8568(5) 0.8746(5) 0.5235(3) 0.0176(9) Uani 1 1 d .
C15 C 0.7018(6) 0.7417(5) 0.5538(3) 0.0214(9) Uani 1 1 d .
N1 N 0.3692(5) 0.3163(4) 0.7966(3) 0.0199(8) Uani 1 1 d .
N2 N 0.1800(5) 0.1632(4) 0.8931(3) 0.0206(8) Uani 1 1 d .
N3 N 0.2490(5) -0.2627(4) 0.6497(3) 0.0281(9) Uani 1 1 d .
O1 O 0.5240(4) 0.6494(4) 0.8068(3) 0.0278(7) Uani 1 1 d .
O2 O 0.3887(5) 0.6828(4) 0.9365(3) 0.0337(8) Uani 1 1 d .
O1W O 0.7274(4) 0.3660(4) 0.7278(3) 0.0331(8) Uani 1 1 d D
O3 O 0.1918(4) 0.5189(4) 1.0453(3) 0.0305(8) Uani 1 1 d .
O2W O 0.2322(6) 0.0321(5) 1.1433(4) 0.0561(12) Uani 1 1 d D
O4 O 0.0433(5) 0.2606(4) 1.0565(3) 0.0335(8) Uani 1 1 d .
O3W O 0.4435(14) 0.9821(13) 0.0284(9) 0.073(3) Uani 0.50 1 d PU
O5 O 1.2332(4) 1.4424(3) 0.5882(3) 0.0242(7) Uani 1 1 d .
O6 O 0.9707(5) 1.3604(4) 0.6201(4) 0.0462(10) Uani 1 1 d .
O7 O 0.5531(4) 0.7042(4) 0.4950(3) 0.0278(7) Uani 1 1 d .
O8 O 0.7323(4) 0.6830(4) 0.6400(3) 0.0328(8) Uani 1 1 d .
H1A H 0.798(6) 0.358(8) 0.692(4) 0.06(2) Uiso 1 1 d D
H1B H 0.782(6) 0.405(7) 0.794(2) 0.06(2) Uiso 1 1 d D
H2A H 0.306(7) 0.129(3) 1.159(6) 0.08(3) Uiso 1 1 d D
H2B H 0.285(8) -0.021(7) 1.123(8) 0.11(4) Uiso 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
O4 Cd1 O4 180.000(1) 2_557 .
O4 Cd1 O2W 89.02(15) 2_557 2_557
O4 Cd1 O2W 90.98(15) . 2_557
O4 Cd1 O2W 90.98(15) 2_557 .
O4 Cd1 O2W 89.02(15) . .
O2W Cd1 O2W 180.000(1) 2_557 .
O4 Cd1 N2 106.19(12) 2_557 .
O4 Cd1 N2 73.81(12) . .
O2W Cd1 N2 87.07(15) 2_557 .
O2W Cd1 N2 92.93(15) . .
O4 Cd1 N2 73.81(12) 2_557 2_557
O4 Cd1 N2 106.19(12) . 2_557
O2W Cd1 N2 92.93(15) 2_557 2_557
O2W Cd1 N2 87.07(15) . 2_557
N2 Cd1 N2 180.000(1) . 2_557
O8 Cd2 O7 102.05(12) . 2_666
O8 Cd2 O1W 86.35(14) . .
O7 Cd2 O1W 87.25(12) 2_666 .
O8 Cd2 N1 146.18(12) . .
O7 Cd2 N1 110.79(12) 2_666 .
O1W Cd2 N1 87.34(13) . .
O8 Cd2 O1 78.90(12) . .
O7 Cd2 O1 162.65(12) 2_666 .
O1W Cd2 O1 110.08(13) . .
N1 Cd2 O1 72.22(12) . .
O8 Cd2 O5 113.41(12) . 1_445
O7 Cd2 O5 78.98(11) 2_666 1_445
O1W Cd2 O5 157.77(12) . 1_445
N1 Cd2 O5 81.46(12) . 1_445
O1 Cd2 O5 84.74(11) . 1_445
O1 C1 O2 122.8(4) . .
O1 C1 C2 118.7(4) . .
O2 C1 C2 118.5(4) . .
N1 C2 C3 108.4(4) . .
N1 C2 C1 120.5(4) . .
C3 C2 C1 131.1(4) . .
N2 C3 C2 108.3(4) . .
N2 C3 C4 120.8(4) . .
C2 C3 C4 131.0(4) . .
O4 C4 O3 121.6(4) . .
O4 C4 C3 119.9(4) . .
O3 C4 C3 118.5(4) . .
N2 C5 N1 113.8(4) . .
N2 C5 C6 123.1(4) . .
N1 C5 C6 123.1(4) . .
C10 C6 C7 118.9(4) . .
C10 C6 C5 119.3(4) . .
C7 C6 C5 121.8(4) . .
C8 C7 C6 119.0(4) . .
C8 C7 H7 120.5 . .
C6 C7 H7 120.5 . .
N3 C8 C7 121.0(4) . .
N3 C8 H8 119.5 . .
C7 C8 H8 119.5 . .
N3 C9 C10 120.1(4) . .
N3 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
C9 C10 C6 119.9(4) . .
C9 C10 H10 120.1 . .
C6 C10 H10 120.1 . .
O6 C11 O5 123.9(4) . .
O6 C11 C12 118.5(4) . .
O5 C11 C12 117.6(4) . .
C13 C12 C14 119.2(4) . 2_776
C13 C12 C11 118.8(4) . .
C14 C12 C11 122.0(4) 2_776 .
C12 C13 C14 121.4(4) . .
C12 C13 H13 119.3 . .
C14 C13 H13 119.3 . .
C13 C14 C12 119.4(4) . 2_776
C13 C14 C15 118.7(4) . .
C12 C14 C15 121.8(4) 2_776 .
O8 C15 O7 124.4(4) . .
O8 C15 C14 116.5(4) . .
O7 C15 C14 119.0(4) . .
C5 N1 C2 104.7(4) . .
C5 N1 Cd2 142.7(3) . .
C2 N1 Cd2 110.8(3) . .
C5 N2 C3 104.9(3) . .
C5 N2 Cd1 145.2(3) . .
C3 N2 Cd1 109.6(3) . .
C9 N3 C8 121.0(4) . .
C1 O1 Cd2 115.2(3) . .
Cd2 O1W H1A 126(4) . .
Cd2 O1W H1B 113(4) . .
H1A O1W H1B 108(3) . .
Cd1 O2W H2A 112(5) . .
Cd1 O2W H2B 110(6) . .
H2A O2W H2B 106(3) . .
C4 O4 Cd1 115.7(3) . .
C11 O5 Cd2 130.2(3) . 1_665
C15 O7 Cd2 115.9(3) . 2_666
C15 O8 Cd2 116.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.294(3) 2_557
Cd1 O4 2.294(3) .
Cd1 O2W 2.327(4) 2_557
Cd1 O2W 2.327(4) .
Cd1 N2 2.335(4) .
Cd1 N2 2.335(4) 2_557
Cd2 O8 2.238(3) .
Cd2 O7 2.243(3) 2_666
Cd2 O1W 2.328(4) .
Cd2 N1 2.339(4) .
Cd2 O1 2.350(3) .
Cd2 O5 2.408(3) 1_445
C1 O1 1.250(6) .
C1 O2 1.274(6) .
C1 C2 1.471(6) .
C2 N1 1.361(5) .
C2 C3 1.398(6) .
C3 N2 1.358(5) .
C3 C4 1.466(6) .
C4 O4 1.238(5) .
C4 O3 1.289(5) .
C5 N2 1.344(5) .
C5 N1 1.345(5) .
C5 C6 1.486(6) .
C6 C10 1.375(6) .
C6 C7 1.383(6) .
C7 C8 1.371(6) .
C7 H7 0.9300 .
C8 N3 1.335(6) .
C8 H8 0.9300 .
C9 N3 1.336(6) .
C9 C10 1.376(6) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 O6 1.225(5) .
C11 O5 1.272(5) .
C11 C12 1.516(6) .
C12 C13 1.391(6) .
C12 C14 1.390(6) 2_776
C13 C14 1.387(6) .
C13 H13 0.9300 .
C14 C12 1.390(6) 2_776
C14 C15 1.525(6) .
C15 O8 1.245(5) .
C15 O7 1.256(5) .
O1W H1A 0.839(19) .
O1W H1B 0.84(2) .
O2W H2A 0.84(2) .
O2W H2B 0.85(2) .
O3W O3W 1.25(2) 2_675
O5 Cd2 2.408(3) 1_665
O7 Cd2 2.243(3) 2_666
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
O1W H1A O6 0.839(19) 1.86(2) 2.697(5) 174(6) 1_545
O1W H1B O3 0.84(2) 2.00(3) 2.782(5) 155(5) 2_667
O2W H2A O1 0.84(2) 1.92(2) 2.764(5) 179(7) 2_667
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
O1 C1 C2 N1 -0.4(6) . .
O2 C1 C2 N1 179.8(4) . .
O1 C1 C2 C3 -180.0(4) . .
O2 C1 C2 C3 0.2(7) . .
N1 C2 C3 N2 0.1(5) . .
C1 C2 C3 N2 179.7(4) . .
N1 C2 C3 C4 178.7(4) . .
C1 C2 C3 C4 -1.7(8) . .
N2 C3 C4 O4 -1.1(7) . .
C2 C3 C4 O4 -179.5(4) . .
N2 C3 C4 O3 178.0(4) . .
C2 C3 C4 O3 -0.4(7) . .
N2 C5 C6 C10 19.0(6) . .
N1 C5 C6 C10 -159.5(4) . .
N2 C5 C6 C7 -161.3(4) . .
N1 C5 C6 C7 20.2(7) . .
C10 C6 C7 C8 -2.5(7) . .
C5 C6 C7 C8 177.8(4) . .
C6 C7 C8 N3 0.7(8) . .
N3 C9 C10 C6 -0.6(7) . .
C7 C6 C10 C9 2.5(7) . .
C5 C6 C10 C9 -177.9(4) . .
O6 C11 C12 C13 -17.2(6) . .
O5 C11 C12 C13 164.2(4) . .
O6 C11 C12 C14 162.4(4) . 2_776
O5 C11 C12 C14 -16.2(6) . 2_776
C14 C12 C13 C14 -0.5(7) 2_776 .
C11 C12 C13 C14 179.2(4) . .
C12 C13 C14 C12 0.5(7) . 2_776
C12 C13 C14 C15 178.8(4) . .
C13 C14 C15 O8 -90.5(5) . .
C12 C14 C15 O8 87.8(5) 2_776 .
C13 C14 C15 O7 86.2(5) . .
C12 C14 C15 O7 -95.5(5) 2_776 .
N2 C5 N1 C2 0.4(5) . .
C6 C5 N1 C2 179.0(4) . .
N2 C5 N1 Cd2 -161.2(3) . .
C6 C5 N1 Cd2 17.5(7) . .
C3 C2 N1 C5 -0.3(5) . .
C1 C2 N1 C5 -179.9(4) . .
C3 C2 N1 Cd2 167.9(3) . .
C1 C2 N1 Cd2 -11.8(5) . .
O8 Cd2 N1 C5 -154.0(4) . .
O7 Cd2 N1 C5 11.5(5) 2_666 .
O1W Cd2 N1 C5 -74.5(5) . .
O1 Cd2 N1 C5 173.4(5) . .
O5 Cd2 N1 C5 86.2(5) 1_445 .
O8 Cd2 N1 C2 45.2(4) . .
O7 Cd2 N1 C2 -149.4(3) 2_666 .
O1W Cd2 N1 C2 124.6(3) . .
O1 Cd2 N1 C2 12.5(3) . .
O5 Cd2 N1 C2 -74.7(3) 1_445 .
N1 C5 N2 C3 -0.3(5) . .
C6 C5 N2 C3 -179.0(4) . .
N1 C5 N2 Cd1 -173.1(4) . .
C6 C5 N2 Cd1 8.3(8) . .
C2 C3 N2 C5 0.2(5) . .
C4 C3 N2 C5 -178.6(4) . .
C2 C3 N2 Cd1 175.8(3) . .
C4 C3 N2 Cd1 -3.0(5) . .
O4 Cd1 N2 C5 -3.8(5) 2_557 .
O4 Cd1 N2 C5 176.2(5) . .
O2W Cd1 N2 C5 -91.9(5) 2_557 .
O2W Cd1 N2 C5 88.1(5) . .
N2 Cd1 N2 C5 170(100) 2_557 .
O4 Cd1 N2 C3 -176.3(3) 2_557 .
O4 Cd1 N2 C3 3.7(3) . .
O2W Cd1 N2 C3 95.6(3) 2_557 .
O2W Cd1 N2 C3 -84.4(3) . .
N2 Cd1 N2 C3 -3(100) 2_557 .
C10 C9 N3 C8 -1.4(7) . .
C7 C8 N3 C9 1.3(7) . .
O2 C1 O1 Cd2 -167.5(4) . .
C2 C1 O1 Cd2 12.7(5) . .
O8 Cd2 O1 C1 -176.0(3) . .
O7 Cd2 O1 C1 89.1(5) 2_666 .
O1W Cd2 O1 C1 -94.1(3) . .
N1 Cd2 O1 C1 -13.8(3) . .
O5 Cd2 O1 C1 68.9(3) 1_445 .
O3 C4 O4 Cd1 -174.4(3) . .
C3 C4 O4 Cd1 4.7(6) . .
O4 Cd1 O4 C4 23(100) 2_557 .
O2W Cd1 O4 C4 -91.3(4) 2_557 .
O2W Cd1 O4 C4 88.7(4) . .
N2 Cd1 O4 C4 -4.6(3) . .
N2 Cd1 O4 C4 175.4(3) 2_557 .
O6 C11 O5 Cd2 126.8(4) . 1_665
C12 C11 O5 Cd2 -54.7(5) . 1_665
O8 C15 O7 Cd2 -104.5(4) . 2_666
C14 C15 O7 Cd2 79.2(4) . 2_666
O7 C15 O8 Cd2 14.8(5) . .
C14 C15 O8 Cd2 -168.8(3) . .
O7 Cd2 O8 C15 53.2(3) 2_666 .
O1W Cd2 O8 C15 139.6(3) . .
N1 Cd2 O8 C15 -140.7(3) . .
O1 Cd2 O8 C15 -109.1(3) . .
O5 Cd2 O8 C15 -29.8(3) 1_445 .
