#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:20:05 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180422 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/91/7209170.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_7209170
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         'C20 H12 Cd N6 O2'
_chemical_formula_sum            'C20 H12 Cd N6 O2'
_chemical_formula_weight         480.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 128.489(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.919(4)
_cell_length_b                   9.9766(16)
_cell_length_c                   17.701(3)
_cell_measurement_reflns_used    3216
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      2.01
_cell_volume                     3582.7(10)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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    0.0284
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8754
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  0.3086
_exptl_absorpt_correction_T_min  0.2599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0289
_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)+(0.0233P)²+6.0415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                2499
_reflns_number_total             3216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26720a.txt
_cod_data_source_block           3
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7209170
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C1 C 0.1691(2) 0.6935(5) 0.3808(4) 0.0854(15) Uani 1 1 d .
H1 H 0.1850 0.6114 0.3781 0.103 Uiso 1 1 calc R
C2 C 0.1990(3) 0.8107(7) 0.3827(5) 0.111(2) Uani 1 1 d .
H2 H 0.2340 0.8061 0.3808 0.134 Uiso 1 1 calc R
C3 C 0.1777(3) 0.9293(7) 0.3873(5) 0.112(2) Uani 1 1 d .
H3 H 0.1988 1.0073 0.3909 0.134 Uiso 1 1 calc R
C4 C 0.1241(3) 0.9365(5) 0.3867(3) 0.0764(14) Uani 1 1 d .
C5 C 0.0980(4) 1.0582(6) 0.3905(5) 0.108(2) Uani 1 1 d .
H5 H 0.1178 1.1386 0.3946 0.130 Uiso 1 1 calc R
C6 C 0.0456(3) 1.0604(5) 0.3885(4) 0.105(2) Uani 1 1 d .
H6 H 0.0288 1.1423 0.3891 0.126 Uiso 1 1 calc R
C7 C 0.0152(3) 0.9400(5) 0.3854(3) 0.0762(13) Uani 1 1 d .
C8 C -0.0389(3) 0.9349(6) 0.3849(5) 0.108(2) Uani 1 1 d .
H8 H -0.0580 1.0146 0.3837 0.130 Uiso 1 1 calc R
C9 C -0.0639(3) 0.8188(6) 0.3860(5) 0.1017(19) Uani 1 1 d .
H9 H -0.0997 0.8173 0.3862 0.122 Uiso 1 1 calc R
C10 C -0.0352(2) 0.6991(5) 0.3870(3) 0.0727(13) Uani 1 1 d .
H10 H -0.0521 0.6180 0.3888 0.087 Uiso 1 1 calc R
C11 C 0.03982(19) 0.8158(4) 0.3844(2) 0.0507(9) Uani 1 1 d .
C12 C 0.09574(19) 0.8144(4) 0.3848(2) 0.0508(9) Uani 1 1 d .
C13 C 0.16590(16) 0.4198(3) 0.5765(3) 0.0411(8) Uani 1 1 d .
C14 C 0.22635(15) 0.3787(3) 0.6739(2) 0.0369(7) Uani 1 1 d .
C15 C 0.23977(19) 0.4284(4) 0.7573(3) 0.0543(10) Uani 1 1 d .
H15 H 0.2093 0.4834 0.7535 0.065 Uiso 1 1 calc R
C16 C 0.2981(2) 0.3969(5) 0.8461(3) 0.0635(12) Uani 1 1 d .
H16 H 0.3066 0.4307 0.9018 0.076 Uiso 1 1 calc R
C17 C 0.34406(17) 0.3156(4) 0.8531(2) 0.0497(9) Uani 1 1 d .
H17 H 0.3830 0.2938 0.9134 0.060 Uiso 1 1 calc R
C18 C 0.33193(15) 0.2665(3) 0.7700(2) 0.0360(7) Uani 1 1 d .
C19 C 0.38154(15) 0.1904(3) 0.7736(2) 0.0347(7) Uani 1 1 d .
C20 C 0.27261(14) 0.2976(3) 0.6813(2) 0.0356(7) Uani 1 1 d .
H20 H 0.2637 0.2630 0.6255 0.043 Uiso 1 1 calc R
Cd1 Cd 0.069911(10) 0.50421(2) 0.395414(17) 0.03807(9) Uani 1 1 d .
N1 N 0.11854(16) 0.6951(3) 0.3826(2) 0.0533(8) Uani 1 1 d .
N2 N 0.01487(14) 0.6978(3) 0.3854(2) 0.0483(7) Uani 1 1 d .
N3 N 0.44433(13) 0.1726(3) 0.85092(19) 0.0410(7) Uani 1 1 d .
N4 N 0.47097(13) 0.1054(3) 0.8180(2) 0.0412(7) Uani 1 1 d .
N5 N 0.42593(13) 0.0839(3) 0.7248(2) 0.0456(7) Uani 1 1 d .
N6 N 0.36889(13) 0.1347(3) 0.6948(2) 0.0483(8) Uani 1 1 d .
O1 O 0.16086(14) 0.3858(4) 0.50526(19) 0.0811(10) Uani 1 1 d .
O2 O 0.12273(14) 0.4868(4) 0.5670(2) 0.0846(11) 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 C2 122.1(5) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
C3 C2 C1 120.2(5) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
C2 C3 C4 120.0(5) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C5 123.5(5) . .
C3 C4 C12 117.4(5) . .
C5 C4 C12 119.0(5) . .
C6 C5 C4 121.4(6) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C7 121.3(5) . .
C5 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
C8 C7 C11 115.6(5) . .
C8 C7 C6 124.3(5) . .
C11 C7 C6 120.2(5) . .
C9 C8 C7 121.8(5) . .
C9 C8 H8 119.1 . .
C7 C8 H8 119.1 . .
C8 C9 C10 118.7(5) . .
C8 C9 H9 120.6 . .
C10 C9 H9 120.6 . .
N2 C10 C9 122.1(5) . .
N2 C10 H10 118.9 . .
C9 C10 H10 118.9 . .
N2 C11 C7 123.1(4) . .
N2 C11 C12 118.7(3) . .
C7 C11 C12 118.2(4) . .
N1 C12 C4 122.3(4) . .
N1 C12 C11 117.8(3) . .
C4 C12 C11 119.9(4) . .
O2 C13 O1 120.3(3) . .
O2 C13 C14 121.5(3) . .
O1 C13 C14 118.2(3) . .
C15 C14 C20 118.8(3) . .
C15 C14 C13 121.3(3) . .
C20 C14 C13 119.7(3) . .
C16 C15 C14 120.3(3) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C15 C16 C17 120.7(3) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C16 C17 C18 119.8(3) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C20 C18 C17 118.7(3) . .
C20 C18 C19 119.5(3) . .
C17 C18 C19 121.7(3) . .
N3 C19 N6 111.4(3) . .
N3 C19 C18 126.3(3) . .
N6 C19 C18 122.2(3) . .
C14 C20 C18 121.6(3) . .
C14 C20 H20 119.2 . .
C18 C20 H20 119.2 . .
O1 Cd1 N4 116.57(12) . 8_455
O1 Cd1 N2 139.67(11) . .
N4 Cd1 N2 86.92(10) 8_455 .
O1 Cd1 N5 88.42(10) . 7_556
N4 Cd1 N5 86.86(9) 8_455 7_556
N2 Cd1 N5 127.25(10) . 7_556
O1 Cd1 N1 99.88(13) . .
N4 Cd1 N1 141.99(11) 8_455 .
N2 Cd1 N1 70.47(11) . .
N5 Cd1 N1 83.56(10) 7_556 .
O1 Cd1 O2 53.87(9) . .
N4 Cd1 O2 105.18(11) 8_455 .
N2 Cd1 O2 89.79(10) . .
N5 Cd1 O2 142.06(9) 7_556 .
N1 Cd1 O2 104.87(12) . .
C1 N1 C12 118.0(4) . .
C1 N1 Cd1 125.6(3) . .
C12 N1 Cd1 116.1(2) . .
C10 N2 C11 118.6(4) . .
C10 N2 Cd1 124.7(3) . .
C11 N2 Cd1 116.5(2) . .
N4 N3 C19 104.6(3) . .
N5 N4 N3 109.5(2) . .
N5 N4 Cd1 117.4(2) . 8_556
N3 N4 Cd1 132.1(2) . 8_556
N4 N5 N6 109.8(3) . .
N4 N5 Cd1 133.3(2) . 7_556
N6 N5 Cd1 116.5(2) . 7_556
N5 N6 C19 104.7(3) . .
C13 O1 Cd1 97.3(2) . .
C13 O2 Cd1 88.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.332(5) .
C1 C2 1.392(7) .
C1 H1 0.9300 .
C2 C3 1.329(8) .
C2 H2 0.9300 .
C3 C4 1.384(7) .
C3 H3 0.9300 .
C4 C5 1.412(8) .
C4 C12 1.412(6) .
C5 C6 1.337(9) .
C5 H5 0.9300 .
C6 C7 1.419(8) .
C6 H6 0.9300 .
C7 C8 1.396(8) .
C7 C11 1.400(6) .
C8 C9 1.334(8) .
C8 H8 0.9300 .
C9 C10 1.401(6) .
C9 H9 0.9300 .
C10 N2 1.316(5) .
C10 H10 0.9300 .
C11 N2 1.349(5) .
C11 C12 1.445(6) .
C12 N1 1.341(5) .
C13 O2 1.221(4) .
C13 O1 1.232(4) .
C13 C14 1.494(4) .
C14 C15 1.381(5) .
C14 C20 1.383(4) .
C15 C16 1.377(5) .
C15 H15 0.9300 .
C16 C17 1.381(5) .
C16 H16 0.9300 .
C17 C18 1.389(5) .
C17 H17 0.9300 .
C18 C20 1.385(4) .
C18 C19 1.460(4) .
C19 N3 1.334(4) .
C19 N6 1.338(4) .
C20 H20 0.9300 .
Cd1 O1 2.242(3) .
Cd1 N4 2.297(3) 8_455
Cd1 N2 2.341(3) .
Cd1 N5 2.366(3) 7_556
Cd1 N1 2.371(3) .
Cd1 O2 2.440(3) .
N3 N4 1.329(4) .
N4 N5 1.316(4) .
N4 Cd1 2.297(3) 8_556
N5 N6 1.322(4) .
N5 Cd1 2.366(3) 7_556
