#------------------------------------------------------------------------------
#$Date: 2015-08-08 04:07:29 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153096 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/08/7220818.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_7220818
loop_
_publ_author_name
'Dong, Ruo Ting'
'Ma, Zhao Ying'
'Chen, Li Xin'
'Huang, Lan Fen'
'Li, Qian Hong'
'Hu, Ming Yuan'
'Shen, Mo Yuan'
'Li, Chu Wen'
'Deng, Hong'
_publ_section_title
;
 Zinc and cadmium metal-directed coordination polymers: in situ flexible
 tetrazole ligand synthesis, structures, and properties
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5814
_journal_paper_doi               10.1039/C5CE00939A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C18 H20 Cd9 N30 O20, 1.828(H2 O)'
_chemical_formula_sum            'C18 H23.65 Cd9 N30 O21.83'
_chemical_formula_weight         2021.26
_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
_audit_update_record
;
2014-12-21 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                113.181(2)
_cell_angle_beta                 103.841(2)
_cell_angle_gamma                90.952(2)
_cell_formula_units_Z            1
_cell_length_a                   7.3781(13)
_cell_length_b                   13.574(2)
_cell_length_c                   13.578(2)
_cell_measurement_reflns_used    6315
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      1.64
_cell_volume                     1204.4(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6315
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    3.997
_exptl_absorpt_correction_T_max  0.450
_exptl_absorpt_correction_T_min  0.398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.079
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         4340
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0346
_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)+(0.0382P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                3478
_reflns_number_total             4340
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00939a2.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 7220813--7220819.cif.'
_cod_original_cell_volume        1204.4(4)
_cod_database_code               7220818
_audit_block_doi                 10.5517/cc13xqqg
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
C1 C 0.9589(9) 0.6176(5) 0.4117(5) 0.0206(15) Uani 1 1 d .
C2 C 0.8430(9) 0.7086(5) 0.4259(6) 0.0212(15) Uani 1 1 d .
H2A H 0.8065 0.7169 0.3563 0.025 Uiso 1 1 calc R
H2B H 0.9196 0.7747 0.4815 0.025 Uiso 1 1 calc R
C3 C 0.6669(10) 0.6939(5) 0.4604(6) 0.0222(15) Uani 1 1 d .
C4 C 0.6284(9) 0.4032(5) -0.1425(5) 0.0200(15) Uani 1 1 d .
C5 C 0.8012(9) 0.4346(5) -0.1666(6) 0.0223(15) Uani 1 1 d .
H5A H 0.7838 0.4002 -0.2464 0.027 Uiso 1 1 calc R
H5B H 0.9046 0.4052 -0.1327 0.027 Uiso 1 1 calc R
C6 C 0.8598(9) 0.5551(5) -0.1280(5) 0.0187(14) Uani 1 1 d .
C7 C 0.6468(9) -0.0155(5) -0.1860(5) 0.0183(14) Uani 1 1 d .
C8 C 0.8309(9) -0.0586(5) -0.1901(6) 0.0206(15) Uani 1 1 d .
H8A H 0.9294 0.0008 -0.1654 0.025 Uiso 1 1 calc R
H8B H 0.8258 -0.1063 -0.2662 0.025 Uiso 1 1 calc R
C9 C 0.8777(11) -0.1206(5) -0.1161(6) 0.0259(16) Uani 1 1 d .
N1 N 0.8980(7) 0.5139(4) 0.3514(4) 0.0190(12) Uani 1 1 d .
N2 N 1.0429(8) 0.4581(4) 0.3645(5) 0.0227(13) Uani 1 1 d .
N3 N 1.1890(8) 0.5275(4) 0.4319(4) 0.0212(12) Uani 1 1 d .
N4 N 1.1399(8) 0.6280(4) 0.4626(4) 0.0198(12) Uani 1 1 d .
N5 N 0.6146(8) 0.3349(4) -0.0959(5) 0.0225(13) Uani 1 1 d .
N6 N 0.4343(8) 0.3308(4) -0.0904(5) 0.0230(13) Uani 1 1 d .
N7 N 0.3417(8) 0.3931(5) -0.1320(5) 0.0257(14) Uani 1 1 d .
N8 N 0.4621(8) 0.4409(4) -0.1647(5) 0.0228(13) Uani 1 1 d .
N9 N 0.6266(7) 0.0822(4) -0.1171(4) 0.0191(12) Uani 1 1 d .
N10 N 0.4377(8) 0.0823(4) -0.1313(5) 0.0240(13) Uani 1 1 d .
N11 N 0.3483(8) -0.0108(4) -0.2056(5) 0.0277(14) Uani 1 1 d .
N12 N 0.4796(8) -0.0736(4) -0.2421(5) 0.0241(13) Uani 1 1 d .
N13 N 0.0146(8) 0.2087(5) -0.1154(5) 0.0263(14) Uani 1 1 d .
N14 N -0.0481(10) 0.1856(6) -0.2113(6) 0.0420(17) Uani 1 1 d .
N15 N -0.1151(17) 0.1665(9) -0.3012(7) 0.110(4) Uani 1 1 d .
O1 O 0.5731(7) 0.6010(4) 0.4115(4) 0.0247(11) Uani 1 1 d .
O2 O 0.6206(7) 0.7737(4) 0.5304(4) 0.0354(13) Uani 1 1 d D
O3 O 1.0299(6) 0.5856(4) -0.0960(4) 0.0305(12) Uani 1 1 d .
O4 O 0.7305(6) 0.6153(4) -0.1335(4) 0.0245(11) Uani 1 1 d .
O5 O 1.0288(7) -0.1624(4) -0.1150(4) 0.0297(12) Uani 1 1 d .
O6 O 0.7651(8) -0.1230(5) -0.0623(5) 0.0451(16) Uani 1 1 d .
O7 O 0.4972(6) 0.3589(3) 0.3394(4) 0.0205(10) Uani 1 1 d .
O8 O 0.6102(6) 0.2761(4) 0.1080(4) 0.0212(10) Uani 1 1 d .
O6W O 0.7635(10) 0.1143(5) 0.4710(5) 0.0529(18) Uani 1 1 d D
H6A H 0.779(15) 0.131(8) 0.538(3) 0.079 Uiso 1 1 d D
H6B H 0.728(11) 0.049(2) 0.441(7) 0.079 Uiso 1 1 d D
O7W O 0.8785(8) 0.2382(4) 0.3126(5) 0.0345(13) Uani 1 1 d D
H7A H 0.882(13) 0.201(6) 0.249(3) 0.052 Uiso 1 1 d D
H7B H 0.952(10) 0.292(4) 0.332(7) 0.052 Uiso 1 1 d D
O8W O 0.5801(14) 0.9045(8) 0.3867(10) 0.096(4) Uani 0.914(18) 1 d PD
H8WA H 0.464(4) 0.894(12) 0.358(12) 0.144 Uiso 0.914(18) 1 d PD
H8WB H 0.603(18) 0.870(11) 0.428(11) 0.144 Uiso 0.914(18) 1 d PD
Cd1 Cd 0.5000 0.5000 0.5000 0.02003(17) Uani 1 2 d S
Cd2 Cd 0.60071(7) 0.43771(4) 0.23774(4) 0.01938(13) Uani 1 1 d .
Cd3 Cd 0.63427(7) 0.23155(4) 0.39498(4) 0.02055(13) Uani 1 1 d .
Cd4 Cd 0.82032(7) 0.24499(4) 0.00416(4) 0.01854(13) Uani 1 1 d .
Cd5 Cd 0.31565(6) 0.22785(4) -0.01423(4) 0.01807(13) 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'
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
N1 C1 N4 108.9(6) . .
N1 C1 C2 126.2(6) . .
N4 C1 C2 124.8(6) . .
C1 C2 C3 114.0(5) . .
O2 C3 O1 124.7(6) . .
O2 C3 C2 118.6(6) . .
O1 C3 C2 116.7(6) . .
N5 C4 N8 110.2(6) . .
N5 C4 C5 125.3(6) . .
N8 C4 C5 124.5(6) . .
C4 C5 C6 117.2(5) . .
O3 C6 O4 125.5(6) . .
O3 C6 C5 116.6(6) . .
O4 C6 C5 117.9(6) . .
N9 C7 N12 110.4(6) . .
N9 C7 C8 124.6(6) . .
N12 C7 C8 124.6(6) . .
C7 C8 C9 111.0(5) . .
O6 C9 O5 126.6(6) . .
O6 C9 C8 117.0(6) . .
O5 C9 C8 116.4(6) . .
C1 N1 N2 107.8(6) . .
C1 N1 Cd2 127.7(4) . .
N2 N1 Cd2 124.5(4) . .
N3 N2 N1 107.6(5) . .
N2 N3 N4 109.4(5) . .
N2 N3 Cd1 130.4(4) . 1_655
N4 N3 Cd1 120.2(4) . 1_655
C1 N4 N3 106.3(5) . .
C1 N4 Cd3 136.2(4) . 2_766
N3 N4 Cd3 116.6(4) . 2_766
C4 N5 N6 104.8(5) . .
C4 N5 Cd4 139.1(5) . .
N6 N5 Cd4 115.1(4) . .
N7 N6 N5 110.9(5) . .
N7 N6 Cd5 126.1(4) . .
N5 N6 Cd5 123.0(4) . .
N6 N7 N8 107.5(5) . .
N7 N8 C4 106.6(5) . .
N7 N8 Cd2 126.3(4) . 2_665
C4 N8 Cd2 127.0(4) . 2_665
C7 N9 N10 105.0(5) . .
C7 N9 Cd4 137.5(4) . .
N10 N9 Cd4 117.4(4) . .
N11 N10 N9 110.5(5) . .
N11 N10 Cd5 128.2(4) . .
N9 N10 Cd5 120.8(4) . .
N10 N11 N12 107.1(5) . .
C7 N12 N11 107.1(5) . .
C7 N12 Cd3 136.4(4) . 2_655
N11 N12 Cd3 115.5(4) . 2_655
N14 N13 Cd5 130.5(5) . .
N14 N13 Cd4 121.1(5) . 1_455
Cd5 N13 Cd4 108.4(2) . 1_455
N15 N14 N13 176.4(10) . .
C3 O1 Cd1 124.4(4) . .
C3 O1 Cd2 129.8(4) . .
Cd1 O1 Cd2 94.99(16) . .
C3 O2 Cd3 124.7(5) . 2_666
C6 O3 Cd4 128.8(4) . 2_765
C6 O4 Cd5 127.0(4) . 2_665
C6 O4 Cd2 128.5(4) . 2_665
Cd5 O4 Cd2 96.37(16) 2_665 2_665
C9 O5 Cd4 130.1(4) . 2_755
C9 O6 Cd5 137.4(4) . 2_655
Cd1 O7 Cd2 103.81(17) . .
Cd1 O7 Cd3 104.36(17) . .
Cd2 O7 Cd3 126.92(19) . .
Cd2 O8 Cd4 122.9(2) . .
Cd2 O8 Cd5 105.39(17) . .
Cd4 O8 Cd5 106.76(18) . .
O7 Cd1 O7 180.0(2) . 2_666
O7 Cd1 O1 96.11(16) . 2_666
O7 Cd1 O1 83.89(16) 2_666 2_666
O7 Cd1 O1 83.89(16) . .
O7 Cd1 O1 96.11(16) 2_666 .
O1 Cd1 O1 179.999(1) 2_666 .
O7 Cd1 N3 86.75(18) . 2_766
O7 Cd1 N3 93.25(18) 2_666 2_766
O1 Cd1 N3 83.94(17) 2_666 2_766
O1 Cd1 N3 96.06(17) . 2_766
O7 Cd1 N3 93.25(18) . 1_455
O7 Cd1 N3 86.75(18) 2_666 1_455
O1 Cd1 N3 96.06(17) 2_666 1_455
O1 Cd1 N3 83.94(17) . 1_455
N3 Cd1 N3 180.000(1) 2_766 1_455
O8 Cd2 N8 111.36(18) . 2_665
O8 Cd2 O7 90.67(16) . .
N8 Cd2 O7 143.06(17) 2_665 .
O8 Cd2 N1 110.65(17) . .
N8 Cd2 N1 98.9(2) 2_665 .
O7 Cd2 N1 100.40(17) . .
O8 Cd2 O4 78.48(16) . 2_665
N8 Cd2 O4 76.10(18) 2_665 2_665
O7 Cd2 O4 80.04(16) . 2_665
N1 Cd2 O4 170.80(17) . 2_665
O8 Cd2 O1 167.36(15) . .
N8 Cd2 O1 80.26(18) 2_665 .
O7 Cd2 O1 76.78(15) . .
N1 Cd2 O1 70.94(16) . .
O4 Cd2 O1 100.39(15) 2_665 .
N12 Cd3 O7 102.98(18) 2_655 .
N12 Cd3 O6W 82.1(2) 2_655 .
O7 Cd3 O6W 173.1(2) . .
N12 Cd3 O2 93.98(19) 2_655 2_666
O7 Cd3 O2 87.22(16) . 2_666
O6W Cd3 O2 87.8(2) . 2_666
N12 Cd3 O7W 84.88(19) 2_655 .
O7 Cd3 O7W 90.30(18) . .
O6W Cd3 O7W 94.9(2) . .
O2 Cd3 O7W 177.0(2) 2_666 .
N12 Cd3 N4 157.98(19) 2_655 2_766
O7 Cd3 N4 88.39(17) . 2_766
O6W Cd3 N4 88.4(2) . 2_766
O2 Cd3 N4 105.50(18) 2_666 2_766
O7W Cd3 N4 76.15(18) . 2_766
O3 Cd4 O8 93.65(17) 2_765 .
O3 Cd4 O5 101.50(18) 2_765 2_755
O8 Cd4 O5 85.18(15) . 2_755
O3 Cd4 N13 89.0(2) 2_765 1_655
O8 Cd4 N13 175.24(18) . 1_655
O5 Cd4 N13 98.18(18) 2_755 1_655
O3 Cd4 N9 168.04(18) 2_765 .
O8 Cd4 N9 86.95(17) . .
O5 Cd4 N9 90.46(18) 2_755 .
N13 Cd4 N9 89.65(19) 1_655 .
O3 Cd4 N5 80.46(18) 2_765 .
O8 Cd4 N5 84.31(17) . .
O5 Cd4 N5 169.42(17) 2_755 .
N13 Cd4 N5 92.24(19) 1_655 .
N9 Cd4 N5 87.72(18) . .
O6 Cd5 N13 91.1(2) 2_655 .
O6 Cd5 O8 91.0(2) 2_655 .
N13 Cd5 O8 170.02(19) . .
O6 Cd5 N6 173.31(19) 2_655 .
N13 Cd5 N6 94.9(2) . .
O8 Cd5 N6 83.66(18) . .
O6 Cd5 N10 88.98(19) 2_655 .
N13 Cd5 N10 102.5(2) . .
O8 Cd5 N10 87.30(18) . .
N6 Cd5 N10 86.8(2) . .
O6 Cd5 O4 91.18(18) 2_655 2_665
N13 Cd5 O4 91.75(19) . 2_665
O8 Cd5 O4 78.44(15) . 2_665
N6 Cd5 O4 91.67(18) . 2_665
N10 Cd5 O4 165.73(18) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.323(8) .
C1 N4 1.325(9) .
C1 C2 1.490(9) .
C2 C3 1.518(9) .
C3 O2 1.245(8) .
C3 O1 1.266(8) .
C4 N5 1.326(8) .
C4 N8 1.350(8) .
C4 C5 1.486(9) .
C5 C6 1.527(9) .
C6 O3 1.231(8) .
C6 O4 1.274(7) .
C7 N9 1.324(8) .
C7 N12 1.330(9) .
C7 C8 1.493(9) .
C8 C9 1.532(8) .
C9 O6 1.239(8) .
C9 O5 1.260(8) .
N1 N2 1.339(7) .
N1 Cd2 2.304(5) .
N2 N3 1.305(8) .
N3 N4 1.345(7) .
N3 Cd1 2.354(5) 1_655
N4 Cd3 2.367(6) 2_766
N5 N6 1.351(8) .
N5 Cd4 2.454(5) .
N6 N7 1.308(7) .
N6 Cd5 2.306(5) .
N7 N8 1.342(7) .
N8 Cd2 2.238(5) 2_665
N9 N10 1.361(7) .
N9 Cd4 2.354(5) .
N10 N11 1.304(8) .
N10 Cd5 2.348(5) .
N11 N12 1.355(7) .
N12 Cd3 2.284(6) 2_655
N13 N14 1.181(8) .
N13 Cd5 2.265(6) .
N13 Cd4 2.332(6) 1_455
N14 N15 1.121(10) .
O1 Cd1 2.279(4) .
O1 Cd2 2.578(5) .
O2 Cd3 2.352(5) 2_666
O3 Cd4 2.250(5) 2_765
O4 Cd5 2.379(5) 2_665
O4 Cd2 2.445(5) 2_665
O5 Cd4 2.308(4) 2_755
O6 Cd5 2.211(5) 2_655
O7 Cd1 2.261(4) .
O7 Cd2 2.296(4) .
O7 Cd3 2.303(4) .
O8 Cd2 2.223(4) .
O8 Cd4 2.274(4) .
O8 Cd5 2.297(5) .
O6W Cd3 2.319(5) .
O7W Cd3 2.355(5) .
Cd1 O7 2.261(4) 2_666
Cd1 O1 2.279(4) 2_666
Cd1 N3 2.354(5) 2_766
Cd1 N3 2.354(5) 1_455
Cd2 N8 2.238(5) 2_665
Cd2 O4 2.445(5) 2_665
Cd3 N12 2.284(6) 2_655
Cd3 O2 2.352(5) 2_666
Cd3 N4 2.367(6) 2_766
Cd4 O3 2.250(5) 2_765
Cd4 O5 2.308(4) 2_755
Cd4 N13 2.332(6) 1_655
Cd5 O6 2.211(5) 2_655
Cd5 O4 2.379(5) 2_665
