#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/35/7023571.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_7023571
loop_
_publ_author_name
'Guo, Beibei'
'Li, Li'
'Wang, Yang'
'Zhu, Yanyan'
'Li, Gang'
_publ_section_title
;
 Construction of a series of coordination polymers from three
 imidazole-based multi-carboxylate ligands.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14268
_journal_page_last               14280
_journal_paper_doi               10.1039/c3dt51486b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C24 H28 Cd3 N4 O22'
_chemical_formula_sum            'C24 H28 Cd3 N4 O22'
_chemical_formula_weight         1061.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.6401(8)
_cell_length_b                   9.7411(5)
_cell_length_c                   11.2213(6)
_cell_measurement_reflns_used    4802
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      2.51
_cell_volume                     1600.28(15)
_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-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_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8135
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    2.078
_exptl_absorpt_correction_T_max  0.6813
_exptl_absorpt_correction_T_min  0.6813
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.67(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2812
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0261
_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)+(0.0427P)²+0.1744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                2719
_reflns_number_total             2812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51486b.txt
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     'P 2 2ab '
_cod_database_code               7023571
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -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
C1 C 0.8322(3) -0.0284(5) 0.9463(4) 0.0193(10) Uani 1 1 d .
C2 C 0.8014(3) -0.0152(5) 0.8301(4) 0.0200(9) Uani 1 1 d .
C3 C 0.9131(3) 0.1261(5) 0.8565(4) 0.0168(9) Uani 1 1 d .
C5 C 1.1368(3) 0.3496(5) 0.5856(4) 0.0250(10) Uani 1 1 d .
C6 C 1.0964(3) 0.3352(5) 0.7096(4) 0.0238(11) Uani 1 1 d .
C7 C 1.1318(3) 0.4054(5) 0.8054(4) 0.0257(12) Uani 1 1 d .
H7 H 1.1823 0.4622 0.7954 0.031 Uiso 1 1 calc R
C8 C 1.0919(4) 0.3911(5) 0.9174(5) 0.0297(11) Uani 1 1 d .
H8 H 1.1140 0.4412 0.9818 0.036 Uiso 1 1 calc R
C9 C 1.0196(3) 0.3024(5) 0.9325(4) 0.0235(11) Uani 1 1 d .
H9 H 0.9931 0.2926 1.0074 0.028 Uiso 1 1 calc R
C10 C 0.9859(3) 0.2277(5) 0.8371(4) 0.0193(10) Uani 1 1 d .
C11 C 1.0235(3) 0.2450(5) 0.7259(4) 0.0212(10) Uani 1 1 d .
H11 H 1.0002 0.1965 0.6614 0.025 Uiso 1 1 calc R
C12 C 0.7283(3) -0.0885(5) 0.7659(5) 0.0282(12) Uani 1 1 d .
C13 C 0.8072(3) -0.1208(5) 1.0435(4) 0.0229(10) Uani 1 1 d .
Cd1 Cd 1.0000 0.0000 1.11114(4) 0.02108(13) Uani 1 2 d S
Cd2 Cd 0.80065(2) 0.13219(3) 0.58737(3) 0.02181(11) Uani 1 1 d .
N1 N 0.8529(2) 0.0821(4) 0.7735(3) 0.0192(8) Uani 1 1 d .
N2 N 0.9031(3) 0.0607(4) 0.9617(3) 0.0172(8) Uani 1 1 d .
O4 O 0.8547(2) -0.1217(4) 1.1356(3) 0.0307(8) Uani 1 1 d .
O5 O 0.7365(3) -0.1985(4) 1.0318(3) 0.0322(9) Uani 1 1 d .
O9 O 1.2163(2) 0.4014(4) 0.5797(3) 0.0301(8) Uani 1 1 d .
O10 O 0.7150(3) -0.0607(4) 0.6581(3) 0.0332(9) Uani 1 1 d .
O11 O 0.6817(3) -0.1773(4) 0.8241(3) 0.0363(10) Uani 1 1 d .
O12 O 1.0889(3) 0.3129(4) 0.4996(3) 0.0425(11) Uani 1 1 d .
O14 O 0.4446(3) 0.8768(4) 0.7399(3) 0.0727(15) Uani 1 1 d D
O15 O 0.9470(2) 0.1428(4) 1.2540(3) 0.0362(9) Uani 1 1 d D
O16 O 0.9053(2) -0.0082(4) 0.4817(3) 0.0367(8) Uani 1 1 d D
O17 O 0.8928(3) 0.2971(4) 0.4983(4) 0.0384(10) Uani 1 1 d D
O19 O 0.7333(2) 0.3302(3) 0.6521(3) 0.0381(10) Uani 1 1 d D
H2W H 0.9472 0.1442 1.3290 0.046 Uiso 1 1 d RD
H1W H 0.9845 0.2103 1.2465 0.046 Uiso 1 1 d RD
H3W H 0.8878 -0.0931 0.4795 0.046 Uiso 1 1 d RD
H4W H 0.9513 -0.0253 0.5258 0.046 Uiso 1 1 d RD
H6W H 0.8729 0.3344 0.4342 0.046 Uiso 1 1 d RD
H5W H 0.9492 0.3129 0.4817 0.046 Uiso 1 1 d RD
H8W H 0.7023 0.3411 0.7161 0.046 Uiso 1 1 d RD
H7W H 0.7454 0.4148 0.6418 0.046 Uiso 1 1 d RD
H10W H 0.4768 0.9123 0.7936 0.046 Uiso 1 1 d RD
H9W H 0.4487 0.9418 0.6910 0.046 Uiso 1 1 d RD
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
N2 C1 C2 107.9(4) . .
N2 C1 C13 119.2(4) . .
C2 C1 C13 132.7(4) . .
N1 C2 C1 108.7(4) . .
N1 C2 C12 120.6(4) . .
C1 C2 C12 130.6(5) . .
N2 C3 N1 112.5(4) . .
N2 C3 C10 121.7(4) . .
N1 C3 C10 125.7(4) . .
O12 C5 O9 126.1(5) . .
O12 C5 C6 117.7(4) . .
O9 C5 C6 116.2(4) . .
C7 C6 C11 119.9(4) . .
C7 C6 C5 121.6(4) . .
C11 C6 C5 118.5(4) . .
C6 C7 C8 119.8(4) . .
C6 C7 H7 120.1 . .
C8 C7 H7 120.1 . .
C9 C8 C7 119.7(5) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C8 C9 C10 120.5(4) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C11 C10 C9 119.6(4) . .
C11 C10 C3 120.5(4) . .
C9 C10 C3 119.8(4) . .
C10 C11 C6 120.2(4) . .
C10 C11 H11 119.9 . .
C6 C11 H11 119.9 . .
O10 C12 O11 123.7(5) . .
O10 C12 C2 118.6(5) . .
O11 C12 C2 117.7(5) . .
O4 C13 O5 121.9(4) . .
O4 C13 C1 119.0(4) . .
O5 C13 C1 119.1(4) . .
O15 Cd1 O15 89.65(18) . 2_755
O15 Cd1 N2 98.55(13) . .
O15 Cd1 N2 153.79(13) 2_755 .
O15 Cd1 N2 153.79(13) . 2_755
O15 Cd1 N2 98.55(13) 2_755 2_755
N2 Cd1 N2 85.01(18) . 2_755
O15 Cd1 O4 85.46(13) . 2_755
O15 Cd1 O4 85.43(14) 2_755 2_755
N2 Cd1 O4 119.87(13) . 2_755
N2 Cd1 O4 70.56(12) 2_755 2_755
O15 Cd1 O4 85.43(14) . .
O15 Cd1 O4 85.46(13) 2_755 .
N2 Cd1 O4 70.56(12) . .
N2 Cd1 O4 119.87(13) 2_755 .
O4 Cd1 O4 167.14(15) 2_755 .
O9 Cd2 N1 155.51(13) 4_456 .
O9 Cd2 O19 98.58(11) 4_456 .
N1 Cd2 O19 91.97(12) . .
O9 Cd2 O17 93.46(14) 4_456 .
N1 Cd2 O17 110.32(14) . .
O19 Cd2 O17 78.68(13) . .
O9 Cd2 O16 81.70(12) 4_456 .
N1 Cd2 O16 96.77(13) . .
O19 Cd2 O16 157.59(13) . .
O17 Cd2 O16 78.94(14) . .
O9 Cd2 O10 82.87(12) 4_456 .
N1 Cd2 O10 72.78(12) . .
O19 Cd2 O10 109.36(12) . .
O17 Cd2 O10 171.53(14) . .
O16 Cd2 O10 92.95(13) . .
C3 N1 C2 105.1(4) . .
C3 N1 Cd2 141.5(3) . .
C2 N1 Cd2 112.9(3) . .
C3 N2 C1 105.8(4) . .
C3 N2 Cd1 134.4(3) . .
C1 N2 Cd1 113.7(3) . .
C13 O4 Cd1 112.8(3) . .
C5 O9 Cd2 119.0(3) . 4_556
C12 O10 Cd2 114.1(3) . .
H10W O14 H9W 96.7 . .
Cd1 O15 H2W 135.9 . .
Cd1 O15 H1W 100.5 . .
H2W O15 H1W 94.8 . .
Cd2 O16 H3W 111.9 . .
Cd2 O16 H4W 109.4 . .
H3W O16 H4W 93.7 . .
Cd2 O17 H6W 117.1 . .
Cd2 O17 H5W 140.7 . .
H6W O17 H5W 94.0 . .
Cd2 O19 H8W 126.8 . .
Cd2 O19 H7W 133.3 . .
H8W O19 H7W 95.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.364(6) .
C1 C2 1.386(6) .
C1 C13 1.461(6) .
C2 N1 1.368(6) .
C2 C12 1.474(6) .
C3 N2 1.350(5) .
C3 N1 1.351(6) .
C3 C10 1.471(6) .
C5 O12 1.245(6) .
C5 O9 1.270(6) .
C5 C6 1.518(7) .
C6 C7 1.375(7) .
C6 C11 1.394(6) .
C7 C8 1.393(7) .
C7 H7 0.9300 .
C8 C9 1.377(7) .
C8 H8 0.9300 .
C9 C10 1.385(6) .
C9 H9 0.9300 .
C10 C11 1.374(6) .
C11 H11 0.9300 .
C12 O10 1.255(6) .
C12 O11 1.281(6) .
C13 O4 1.246(6) .
C13 O5 1.289(6) .
Cd1 O15 2.260(3) .
Cd1 O15 2.260(3) 2_755
Cd1 N2 2.275(4) .
Cd1 N2 2.275(4) 2_755
Cd1 O4 2.450(3) 2_755
Cd1 O4 2.450(3) .
Cd2 O9 2.269(3) 4_456
Cd2 N1 2.278(4) .
Cd2 O19 2.284(3) .
Cd2 O17 2.324(4) .
Cd2 O16 2.372(3) .
Cd2 O10 2.394(4) .
O9 Cd2 2.269(3) 4_556
O14 H10W 0.8403 .
O14 H9W 0.8399 .
O15 H2W 0.8413 .
O15 H1W 0.8605 .
O16 H3W 0.8660 .
O16 H4W 0.8518 .
O17 H6W 0.8569 .
O17 H5W 0.8596 .
O19 H8W 0.8560 .
O19 H7W 0.8510 .
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
O17 H5W O12 0.86 2.06 2.875(5) 159.1
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
N2 C1 C2 N1 -0.1(5) . .
C13 C1 C2 N1 -175.5(5) . .
N2 C1 C2 C12 178.4(5) . .
C13 C1 C2 C12 3.0(9) . .
O12 C5 C6 C7 -161.9(5) . .
O9 C5 C6 C7 16.5(7) . .
O12 C5 C6 C11 20.0(7) . .
O9 C5 C6 C11 -161.5(4) . .
C11 C6 C7 C8 -3.0(8) . .
C5 C6 C7 C8 179.0(5) . .
C6 C7 C8 C9 2.7(8) . .
C7 C8 C9 C10 -0.3(8) . .
C8 C9 C10 C11 -1.7(7) . .
C8 C9 C10 C3 175.6(4) . .
N2 C3 C10 C11 149.1(4) . .
N1 C3 C10 C11 -27.3(7) . .
N2 C3 C10 C9 -28.2(7) . .
N1 C3 C10 C9 155.5(5) . .
C9 C10 C11 C6 1.4(7) . .
C3 C10 C11 C6 -175.9(4) . .
C7 C6 C11 C10 1.0(7) . .
C5 C6 C11 C10 179.1(4) . .
N1 C2 C12 O10 0.6(8) . .
C1 C2 C12 O10 -177.7(5) . .
N1 C2 C12 O11 -179.2(5) . .
C1 C2 C12 O11 2.5(8) . .
N2 C1 C13 O4 -4.2(7) . .
C2 C1 C13 O4 170.8(5) . .
N2 C1 C13 O5 175.5(4) . .
C2 C1 C13 O5 -9.5(8) . .
N2 C3 N1 C2 0.8(5) . .
C10 C3 N1 C2 177.5(4) . .
N2 C3 N1 Cd2 171.0(3) . .
C10 C3 N1 Cd2 -12.3(8) . .
C1 C2 N1 C3 -0.4(5) . .
C12 C2 N1 C3 -179.1(4) . .
C1 C2 N1 Cd2 -173.8(3) . .
C12 C2 N1 Cd2 7.5(6) . .
O9 Cd2 N1 C3 176.1(4) 4_456 .
O19 Cd2 N1 C3 -68.0(5) . .
O17 Cd2 N1 C3 10.6(5) . .
O16 Cd2 N1 C3 91.3(5) . .
O10 Cd2 N1 C3 -177.7(5) . .
O9 Cd2 N1 C2 -14.2(5) 4_456 .
O19 Cd2 N1 C2 101.7(3) . .
O17 Cd2 N1 C2 -179.7(3) . .
O16 Cd2 N1 C2 -99.0(3) . .
O10 Cd2 N1 C2 -8.0(3) . .
N1 C3 N2 C1 -0.9(5) . .
C10 C3 N2 C1 -177.7(4) . .
N1 C3 N2 Cd1 148.8(3) . .
C10 C3 N2 Cd1 -28.0(6) . .
C2 C1 N2 C3 0.6(5) . .
C13 C1 N2 C3 176.7(4) . .
C2 C1 N2 Cd1 -156.2(3) . .
C13 C1 N2 Cd1 19.9(5) . .
O15 Cd1 N2 C3 111.9(4) . .
O15 Cd1 N2 C3 -141.2(4) 2_755 .
N2 Cd1 N2 C3 -42.0(4) 2_755 .
O4 Cd1 N2 C3 22.2(4) 2_755 .
O4 Cd1 N2 C3 -166.1(4) . .
O15 Cd1 N2 C1 -100.2(3) . .
O15 Cd1 N2 C1 6.7(5) 2_755 .
N2 Cd1 N2 C1 106.0(3) 2_755 .
O4 Cd1 N2 C1 170.2(3) 2_755 .
O4 Cd1 N2 C1 -18.2(3) . .
O5 C13 O4 Cd1 167.7(4) . .
C1 C13 O4 Cd1 -12.6(6) . .
O15 Cd1 O4 C13 117.4(4) . .
O15 Cd1 O4 C13 -152.6(4) 2_755 .
N2 Cd1 O4 C13 16.7(3) . .
N2 Cd1 O4 C13 -55.3(4) 2_755 .
O4 Cd1 O4 C13 162.4(4) 2_755 .
O12 C5 O9 Cd2 -20.7(7) . 4_556
C6 C5 O9 Cd2 161.0(3) . 4_556
O11 C12 O10 Cd2 171.7(4) . .
C2 C12 O10 Cd2 -8.1(6) . .
O9 Cd2 O10 C12 -173.7(4) 4_456 .
N1 Cd2 O10 C12 8.8(4) . .
O19 Cd2 O10 C12 -77.1(4) . .
O17 Cd2 O10 C12 121.6(8) . .
O16 Cd2 O10 C12 105.0(4) . .
