#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:20:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180422 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/91/7209172.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_7209172
loop_
_publ_author_name
'Liang, Li'
'Yang, Chengfeng'
'Ma, Yingzhao'
'Deng, Hong'
_publ_section_title
;
 In situ hydrothermal syntheses of five new cadmium(ii) coordination
 polymers based on 3-(1H-tetrazol-5-yl)benzoate ligand
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              365
_journal_paper_doi               10.1039/c2ce26720a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C16 H10 Cd N8 O4'
_chemical_formula_sum            'C16 H10 Cd N8 O4'
_chemical_formula_weight         490.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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            4
_cell_length_a                   18.220(3)
_cell_length_b                   13.269(2)
_cell_length_c                   6.8783(11)
_cell_measurement_reflns_used    2958
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      1.90
_cell_volume                     1662.9(5)
_computing_cell_refinement       'Apex2 (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        'Apex2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL 6.12'
_computing_publication_material  'SHELXTL 6.12'
_computing_structure_refinement  'SHELXTL 6.12'
_computing_structure_solution    'SHELXTL 6.12 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8231
_diffrn_reflns_theta_full        25.18
_diffrn_reflns_theta_max         25.18
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_T_max  0.8220
_exptl_absorpt_correction_T_min  0.7726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platy
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2958
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0240P)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         0.0603
_reflns_number_gt                2582
_reflns_number_total             2958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26720a.txt
_cod_data_source_block           5
_cod_database_code               7209172
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'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 0.5593(2) 0.2251(3) 0.1993(7) 0.0268(11) Uani 1 1 d .
C2 C 0.5972(2) 0.1332(3) 0.1208(7) 0.0256(10) Uani 1 1 d .
C3 C 0.5584(2) 0.0554(4) 0.0346(8) 0.0363(13) Uani 1 1 d .
H3 H 0.5074 0.0576 0.0315 0.044 Uiso 1 1 calc R
C4 C 0.5951(3) -0.0260(4) -0.0471(9) 0.0421(14) Uani 1 1 d .
H4 H 0.5687 -0.0783 -0.1040 0.051 Uiso 1 1 calc R
C5 C 0.6702(2) -0.0292(4) -0.0439(7) 0.0324(12) Uani 1 1 d .
H5 H 0.6946 -0.0838 -0.0987 0.039 Uiso 1 1 calc R
C6 C 0.7104(2) 0.0484(3) 0.0403(7) 0.0237(10) Uani 1 1 d .
C7 C 0.6733(2) 0.1287(4) 0.1227(7) 0.0256(10) Uani 1 1 d .
H7 H 0.6998 0.1805 0.1803 0.031 Uiso 1 1 calc R
C8 C 0.7910(2) 0.0440(3) 0.0375(7) 0.0224(10) Uani 1 1 d .
C9 C 0.4245(2) 0.3089(3) 0.6407(7) 0.0255(11) Uani 1 1 d .
C10 C 0.3418(2) 0.2231(3) 0.8182(7) 0.0218(11) Uani 1 1 d .
C11 C 0.3082(2) 0.1622(3) 0.9537(7) 0.0260(11) Uani 1 1 d .
H11 H 0.3327 0.1347 1.0598 0.031 Uiso 1 1 calc R
C12 C 0.2342(2) 0.1458(3) 0.9167(6) 0.0247(11) Uani 1 1 d .
C13 C 0.1975(2) 0.1878(3) 0.7598(8) 0.0237(11) Uani 1 1 d .
C14 C 0.2319(2) 0.2480(3) 0.6233(7) 0.0262(10) Uani 1 1 d .
H14 H 0.2073 0.2758 0.5177 0.031 Uiso 1 1 calc R
C15 C 0.3052(2) 0.2635(4) 0.6562(7) 0.0264(11) Uani 1 1 d .
C16 C 0.1173(2) 0.0944(3) 0.9281(7) 0.0248(11) Uani 1 1 d .
Cd1 Cd 0.508597(12) 0.417590(19) 0.28985(9) 0.02153(9) Uani 1 1 d .
N1 N 0.41488(15) 0.2533(2) 0.8014(8) 0.0272(8) Uani 1 1 d .
H1 H 0.4490 0.2383 0.8827 0.033 Uiso 1 1 calc R
N2 N 0.35813(17) 0.3157(3) 0.5506(6) 0.0268(9) Uani 1 1 d .
H2 H 0.3501 0.3476 0.4439 0.032 Uiso 1 1 calc R
N3 N 0.18364(18) 0.0880(3) 1.0160(6) 0.0255(9) Uani 1 1 d .
H3A H 0.1929 0.0531 1.1186 0.031 Uiso 1 1 calc R
N4 N 0.12486(16) 0.1556(2) 0.7718(8) 0.0246(8) Uani 1 1 d .
H4A H 0.0903 0.1720 0.6926 0.030 Uiso 1 1 calc R
N5 N 0.82898(18) -0.0007(3) -0.1046(5) 0.0236(9) Uani 1 1 d .
N6 N 0.89940(18) 0.0084(3) -0.0541(5) 0.0239(9) Uani 1 1 d .
N7 N 0.90353(18) 0.0589(3) 0.1110(5) 0.0219(8) Uani 1 1 d .
N8 N 0.83613(18) 0.0826(3) 0.1723(5) 0.0239(9) Uani 1 1 d .
O1 O 0.49263(15) 0.2398(2) 0.1542(5) 0.0363(8) Uani 1 1 d .
O2 O 0.59551(13) 0.2860(2) 0.2981(7) 0.0339(7) Uani 1 1 d .
O3 O 0.48290(15) 0.3484(2) 0.5867(5) 0.0322(8) Uani 1 1 d .
O4 O 0.05955(16) 0.0518(2) 0.9810(5) 0.0292(8) 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'
Cd Cd -0.8075 1.2024 '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'
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
O2 C1 O1 122.8(4) . .
O2 C1 C2 118.6(4) . .
O1 C1 C2 118.5(4) . .
C3 C2 C7 118.7(4) . .
C3 C2 C1 121.7(4) . .
C7 C2 C1 119.4(4) . .
C2 C3 C4 120.5(4) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C5 C4 C3 119.9(5) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C6 120.7(5) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C7 C6 C5 118.9(4) . .
C7 C6 C8 121.6(4) . .
C5 C6 C8 119.4(4) . .
C6 C7 C2 121.2(4) . .
C6 C7 H7 119.4 . .
C2 C7 H7 119.4 . .
N5 C8 N8 111.0(4) . .
N5 C8 C6 123.0(4) . .
N8 C8 C6 126.0(4) . .
O3 C9 N1 126.2(4) . .
O3 C9 N2 126.6(4) . .
N1 C9 N2 107.2(4) . .
C11 C10 N1 130.5(4) . .
C11 C10 C15 123.3(4) . .
N1 C10 C15 106.2(4) . .
C10 C11 C12 113.6(4) . .
C10 C11 H11 123.2 . .
C12 C11 H11 123.2 . .
N3 C12 C13 106.6(4) . .
N3 C12 C11 130.2(4) . .
C13 C12 C11 123.2(4) . .
C14 C13 C12 122.8(4) . .
C14 C13 N4 130.4(5) . .
C12 C13 N4 106.8(4) . .
C15 C14 C13 114.6(4) . .
C15 C14 H14 122.7 . .
C13 C14 H14 122.7 . .
C14 C15 N2 131.6(4) . .
C14 C15 C10 122.5(4) . .
N2 C15 C10 105.9(4) . .
O4 C16 N3 126.5(4) . .
O4 C16 N4 126.0(4) . .
N3 C16 N4 107.5(4) . .
O3 Cd1 N7 111.23(11) . 4_455
O3 Cd1 N6 86.76(12) . 3_655
N7 Cd1 N6 141.01(12) 4_455 3_655
O3 Cd1 O4 162.91(11) . 4_554
N7 Cd1 O4 79.73(12) 4_455 4_554
N6 Cd1 O4 92.45(12) 3_655 4_554
O3 Cd1 O2 79.56(14) . .
N7 Cd1 O2 132.32(13) 4_455 .
N6 Cd1 O2 83.60(12) 3_655 .
O4 Cd1 O2 83.38(13) 4_554 .
O3 Cd1 O4 73.67(11) . 3_554
N7 Cd1 O4 76.97(11) 4_455 3_554
N6 Cd1 O4 75.53(11) 3_655 3_554
O4 Cd1 O4 122.64(7) 4_554 3_554
O2 Cd1 O4 146.68(14) . 3_554
O3 Cd1 O1 86.11(12) . .
N7 Cd1 O1 80.49(11) 4_455 .
N6 Cd1 O1 136.81(11) 3_655 .
O4 Cd1 O1 82.80(11) 4_554 .
O2 Cd1 O1 53.22(10) . .
O4 Cd1 O1 141.42(10) 3_554 .
C9 N1 C10 110.5(4) . .
C9 N1 H1 124.7 . .
C10 N1 H1 124.7 . .
C9 N2 C15 110.2(4) . .
C9 N2 H2 124.9 . .
C15 N2 H2 124.9 . .
C16 N3 C12 109.9(4) . .
C16 N3 H3A 125.0 . .
C12 N3 H3A 125.0 . .
C16 N4 C13 109.1(4) . .
C16 N4 H4A 125.5 . .
C13 N4 H4A 125.5 . .
N6 N5 C8 105.5(3) . .
N7 N6 N5 108.9(3) . .
N7 N6 Cd1 128.2(3) . 3_644
N5 N6 Cd1 121.7(3) . 3_644
N6 N7 N8 109.8(3) . .
N6 N7 Cd1 125.2(3) . 4
N8 N7 Cd1 124.4(3) . 4
N7 N8 C8 104.8(3) . .
C1 O1 Cd1 86.7(3) . .
C1 O2 Cd1 96.4(3) . .
C9 O3 Cd1 127.7(3) . .
C16 O4 Cd1 121.1(3) . 4_456
C16 O4 Cd1 125.4(3) . 3_545
Cd1 O4 Cd1 113.31(11) 4_456 3_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.246(5) .
C1 O1 1.268(5) .
C1 C2 1.502(6) .
C2 C3 1.385(6) .
C2 C7 1.388(6) .
C3 C4 1.389(7) .
C3 H3 0.9300 .
C4 C5 1.370(6) .
C4 H4 0.9300 .
C5 C6 1.389(6) .
C5 H5 0.9300 .
C6 C7 1.383(6) .
C6 C8 1.471(6) .
C7 H7 0.9300 .
C8 N5 1.336(5) .
C8 N8 1.341(6) .
C9 O3 1.243(5) .
C9 N1 1.340(6) .
C9 N2 1.362(5) .
C10 C11 1.377(6) .
C10 N1 1.395(4) .
C10 C15 1.405(6) .
C11 C12 1.388(6) .
C11 H11 0.9300 .
C12 N3 1.380(5) .
C12 C13 1.388(6) .
C13 C14 1.383(6) .
C13 N4 1.393(4) .
C14 C15 1.369(6) .
C14 H14 0.9300 .
C15 N2 1.392(5) .
C16 O4 1.248(5) .
C16 N3 1.354(6) .
C16 N4 1.355(6) .
Cd1 O3 2.287(3) .
Cd1 N7 2.297(4) 4_455
Cd1 N6 2.327(4) 3_655
Cd1 O4 2.354(3) 4_554
Cd1 O2 2.358(2) .
Cd1 O4 2.538(3) 3_554
Cd1 O1 2.554(3) .
N1 H1 0.8600 .
N2 H2 0.8600 .
N3 H3A 0.8600 .
N4 H4A 0.8600 .
N5 N6 1.335(5) .
N6 N7 1.321(5) .
N6 Cd1 2.327(4) 3_644
N7 N8 1.336(5) .
N7 Cd1 2.297(4) 4
O4 Cd1 2.354(3) 4_456
O4 Cd1 2.538(3) 3_545
