#------------------------------------------------------------------------------
#$Date: 2021-05-25 12:46:37 +0300 (Tue, 25 May 2021) $
#$Revision: 265484 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/28/1562850.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_1562850
loop_
_publ_author_name
'Liu, Dong-Sheng'
'Sui, Yan'
'Chen, Weng-Tong'
'Huang, Jian-Gen'
'Chen, Jian-Zhong'
'Huang, Chang-Cang'
_publ_section_title
;
 Two new Zn(II) and Cd(II) coordinastion polymers based on amino-tetrazole
 and phenylcarboxylate: Syntheses, topological structures and
 photoluminescent properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              161
_journal_page_last               167
_journal_paper_doi               10.1016/j.jssc.2012.06.011
_journal_volume                  196
_journal_year                    2012
_chemical_formula_moiety         'C15 H12 Cd3 N15 O6'
_chemical_formula_sum            'C15 H12 Cd3 N15 O6'
_chemical_formula_weight         835.60
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 95.978(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.754(3)
_cell_length_b                   9.034(3)
_cell_length_c                   27.203(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     2384.0(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            3934
_diffrn_reflns_theta_full        24.75
_diffrn_reflns_theta_max         24.75
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    2.720
_exptl_absorpt_correction_T_max  0.5989
_exptl_absorpt_correction_T_min  0.5496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'RAPID AUTO (Rigaku Corporation, 1998)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         3.800
_refine_diff_density_min         -4.528
_refine_diff_density_rms         0.539
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         3934
_refine_ls_number_restraints     576
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.1030
_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)+(0.1737P)²+236.1054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3209
_refine_ls_wR_factor_ref         0.3222
_reflns_number_gt                3635
_reflns_number_total             3934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-196-161.cif
_cod_data_source_block           P21c-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        2384.0(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1562850
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.35892(16) 0.57910(18) 0.17820(5) 0.0118(4) Uani 1 1 d . . .
Cd2 Cd 0.60847(17) 0.90882(17) 0.17719(5) 0.0116(4) Uani 1 1 d . . .
Cd3 Cd -0.01216(17) 0.79172(19) 0.15998(5) 0.0131(4) Uani 1 1 d . . .
O1 O 0.3923(16) 0.8124(17) 0.1469(6) 0.014(2) Uani 1 1 d U . .
O2 O 0.1847(16) 0.9183(17) 0.1522(5) 0.014(2) Uani 1 1 d U . .
O3 O 0.143(2) 1.101(2) -0.0963(7) 0.033(5) Uani 1 1 d U . .
O4 O 0.341(2) 0.987(2) -0.1061(7) 0.032(4) Uani 1 1 d U . .
O5 O 0.1235(17) 0.6086(19) 0.1288(6) 0.021(4) Uani 1 1 d U . .
O6 O 0.2930(18) 0.4999(19) 0.0961(6) 0.022(4) Uani 1 1 d U . .
N1 N 0.184(2) 0.578(2) 0.2356(7) 0.018(2) Uani 1 1 d U . .
N2 N 0.185(2) 0.477(2) 0.2700(7) 0.019(2) Uani 1 1 d U . .
N3 N 0.065(2) 0.649(2) 0.2318(7) 0.020(2) Uani 1 1 d U . .
N4 N 0.064(2) 0.488(2) 0.2894(7) 0.018(2) Uani 1 1 d U . .
N5 N -0.133(2) 0.640(3) 0.2763(8) 0.027(4) Uani 1 1 d U . .
H5A H -0.1721 0.5970 0.2993 0.033 Uiso 1 1 calc R . .
H5B H -0.1733 0.7110 0.2597 0.033 Uiso 1 1 calc R . .
N6 N 0.399(2) 0.334(2) 0.1996(7) 0.0186(19) Uani 1 1 d U . .
N7 N 0.448(2) 0.298(2) 0.2465(7) 0.0190(19) Uani 1 1 d U . .
N8 N 0.513(2) 0.175(2) 0.2459(7) 0.018(2) Uani 1 1 d U . .
N9 N 0.512(2) 0.126(2) 0.1990(7) 0.019(2) Uani 1 1 d U . .
N10 N 0.418(2) 0.213(2) 0.1205(8) 0.025(3) Uani 1 1 d U . .
H10A H 0.4464 0.1378 0.1051 0.030 Uiso 1 1 calc R . .
H10B H 0.3733 0.2827 0.1042 0.030 Uiso 1 1 calc R . .
N11 N 0.675(2) 0.673(2) 0.1593(7) 0.020(2) Uani 1 1 d U . .
N12 N 0.592(2) 0.564(2) 0.1613(7) 0.020(2) Uani 1 1 d U . .
N13 N 0.666(2) 0.435(2) 0.1583(8) 0.023(2) Uani 1 1 d U . .
N14 N 0.901(2) 0.386(3) 0.1590(8) 0.030(3) Uani 1 1 d U . .
H14A H 0.8880 0.2921 0.1613 0.037 Uiso 1 1 calc R . .
H14B H 0.9830 0.4199 0.1580 0.037 Uiso 1 1 calc R . .
N15 N 0.807(2) 0.624(2) 0.1559(8) 0.022(3) Uani 1 1 d U . .
C1 C 0.275(2) 0.914(3) 0.0733(8) 0.017(5) Uani 1 1 d U . .
C2 C 0.365(3) 0.850(3) 0.0439(9) 0.023(5) Uani 1 1 d U . .
H2 H 0.4331 0.7860 0.0579 0.028 Uiso 1 1 calc R . .
C3 C 0.356(3) 0.881(3) -0.0078(9) 0.025(5) Uani 1 1 d U . .
H3 H 0.4133 0.8335 -0.0281 0.030 Uiso 1 1 calc R . .
C4 C 0.260(3) 0.986(3) -0.0270(9) 0.022(5) Uani 1 1 d U . .
C5 C 0.164(3) 1.049(3) 0.0014(9) 0.026(6) Uani 1 1 d U . .
H5 H 0.0943 1.1115 -0.0125 0.031 Uiso 1 1 calc R . .
C6 C 0.177(3) 1.014(3) 0.0522(10) 0.032(6) Uani 1 1 d U . .
H6 H 0.1184 1.0599 0.0724 0.038 Uiso 1 1 calc R . .
C7 C 0.287(2) 0.881(2) 0.1272(8) 0.010(4) Uani 1 1 d U . .
C8 C 0.246(3) 1.027(3) -0.0810(10) 0.027(6) Uani 1 1 d U . .
C9 C -0.007(2) 0.595(3) 0.2663(8) 0.017(5) Uani 1 1 d U . .
C10 C 0.171(2) 0.544(2) 0.0915(8) 0.013(4) Uani 1 1 d U . .
C11 C 0.081(3) 0.524(3) 0.0442(8) 0.018(5) Uani 1 1 d U . .
C12 C 0.140(3) 0.463(3) 0.0033(10) 0.034(7) Uani 1 1 d U . .
H12 H 0.2335 0.4409 0.0051 0.041 Uiso 1 1 calc R . .
C13 C -0.051(3) 0.562(3) 0.0406(10) 0.027(6) Uani 1 1 d U . .
H13 H -0.0868 0.6055 0.0675 0.032 Uiso 1 1 calc R . .
C14 C 0.446(2) 0.224(3) 0.1721(9) 0.019(5) Uani 1 1 d U . .
C15 C 0.799(3) 0.475(3) 0.1571(11) 0.032(6) Uani 1 1 d U . .
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
N6 Cd1 O1 160.2(7) . .
N6 Cd1 N12 81.7(7) . .
O1 Cd1 N12 78.7(6) . .
N6 Cd1 O6 88.3(6) . .
O1 Cd1 O6 87.8(6) . .
N12 Cd1 O6 88.4(7) . .
N6 Cd1 N1 86.9(7) . .
O1 Cd1 N1 112.0(6) . .
N12 Cd1 N1 151.3(7) . .
O6 Cd1 N1 117.7(6) . .
N6 Cd1 N8 94.0(7) . 2_655
O1 Cd1 N8 84.8(6) . 2_655
N12 Cd1 N8 76.7(7) . 2_655
O6 Cd1 N8 164.4(7) . 2_655
N1 Cd1 N8 77.9(7) . 2_655
N6 Cd1 O5 110.5(6) . .
O1 Cd1 O5 82.2(6) . .
N12 Cd1 O5 137.2(6) . .
O6 Cd1 O5 52.7(6) . .
N1 Cd1 O5 71.6(6) . .
N8 Cd1 O5 139.1(6) 2_655 .
O4 Cd2 N9 89.8(7) 3_675 1_565
O4 Cd2 N11 96.7(7) 3_675 .
N9 Cd2 N11 170.8(7) 1_565 .
O4 Cd2 O1 97.1(6) 3_675 .
N9 Cd2 O1 91.7(6) 1_565 .
N11 Cd2 O1 81.0(6) . .
O4 Cd2 N7 179.5(7) 3_675 2_655
N9 Cd2 N7 89.8(7) 1_565 2_655
N11 Cd2 N7 83.7(7) . 2_655
O1 Cd2 N7 82.6(6) . 2_655
O4 Cd2 N2 99.2(7) 3_675 2_655
N9 Cd2 N2 88.1(7) 1_565 2_655
N11 Cd2 N2 97.3(7) . 2_655
O1 Cd2 N2 163.7(6) . 2_655
N7 Cd2 N2 81.1(7) 2_655 2_655
O3 Cd3 O2 97.4(7) 3_575 .
O3 Cd3 N15 82.9(7) 3_575 1_455
O2 Cd3 N15 166.9(7) . 1_455
O3 Cd3 O5 108.8(6) 3_575 .
O2 Cd3 O5 78.8(6) . .
N15 Cd3 O5 88.6(7) 1_455 .
O3 Cd3 N4 89.3(7) 3_575 2
O2 Cd3 N4 84.8(6) . 2
N15 Cd3 N4 108.3(7) 1_455 2
O5 Cd3 N4 156.9(6) . 2
O3 Cd3 N3 163.8(7) 3_575 .
O2 Cd3 N3 98.7(6) . .
N15 Cd3 N3 82.0(7) 1_455 .
O5 Cd3 N3 76.8(7) . .
N4 Cd3 N3 89.9(7) 2 .
C7 O1 Cd1 117.5(13) . .
C7 O1 Cd2 128.7(13) . .
Cd1 O1 Cd2 111.4(7) . .
C7 O2 Cd3 128.2(13) . .
C8 O3 Cd3 149.4(19) . 3_575
C8 O4 Cd2 125.7(17) . 3_675
C10 O5 Cd3 149.9(15) . .
C10 O5 Cd1 89.5(13) . .
Cd3 O5 Cd1 113.3(6) . .
C10 O6 Cd1 99.1(14) . .
N2 N1 N3 109.8(19) . .
N2 N1 Cd1 120.3(15) . .
N3 N1 Cd1 128.4(14) . .
N1 N2 N4 106.4(19) . .
N1 N2 Cd2 123.3(15) . 2_645
N4 N2 Cd2 119.6(13) . 2_645
N1 N3 C9 107.3(19) . .
N1 N3 Cd3 121.6(15) . .
C9 N3 Cd3 129.0(17) . .
C9 N4 N2 107.9(19) . .
C9 N4 Cd3 135.0(17) . 2_545
N2 N4 Cd3 115.4(14) . 2_545
C9 N5 H5A 120.0 . .
C9 N5 H5B 120.0 . .
H5A N5 H5B 120.0 . .
N7 N6 C14 103.3(19) . .
N7 N6 Cd1 120.4(15) . .
C14 N6 Cd1 128.6(15) . .
N8 N7 N6 109.2(19) . .
N8 N7 Cd2 121.9(14) . 2_645
N6 N7 Cd2 127.9(15) . 2_645
N7 N8 N9 110.1(19) . .
N7 N8 Cd1 120.3(14) . 2_645
N9 N8 Cd1 129.1(15) . 2_645
C14 N9 N8 105(2) . .
C14 N9 Cd2 130.0(16) . 1_545
N8 N9 Cd2 124.5(15) . 1_545
C14 N10 H10A 120.0 . .
C14 N10 H10B 120.0 . .
H10A N10 H10B 120.0 . .
N12 N11 N15 111(2) . .
N12 N11 Cd2 120.6(16) . .
N15 N11 Cd2 126.7(15) . .
N11 N12 N13 108.0(19) . .
N11 N12 Cd1 126.3(16) . .
N13 N12 Cd1 125.2(15) . .
C15 N13 N12 107(2) . .
C15 N14 H14A 120.0 . .
C15 N14 H14B 120.0 . .
H14A N14 H14B 120.0 . .
C15 N15 N11 105(2) . .
C15 N15 Cd3 134.3(19) . 1_655
N11 N15 Cd3 120.2(15) . 1_655
C2 C1 C6 119(2) . .
C2 C1 C7 120(2) . .
C6 C1 C7 121(2) . .
C1 C2 C3 121(2) . .
C1 C2 H2 119.6 . .
C3 C2 H2 119.5 . .
C4 C3 C2 118(2) . .
C4 C3 H3 121.0 . .
C2 C3 H3 121.0 . .
C5 C4 C3 122(2) . .
C5 C4 C8 116(2) . .
C3 C4 C8 121(2) . .
C4 C5 C6 117(2) . .
C4 C5 H5 121.6 . .
C6 C5 H5 121.6 . .
C1 C6 C5 122(3) . .
C1 C6 H6 118.8 . .
C5 C6 H6 118.8 . .
O1 C7 O2 122.3(19) . .
O1 C7 C1 119.0(18) . .
O2 C7 C1 118.6(18) . .
O3 C8 O4 126(3) . .
O3 C8 C4 117(2) . .
O4 C8 C4 117(2) . .
N4 C9 N3 108(2) . .
N4 C9 N5 125(2) . .
N3 C9 N5 127(2) . .
O6 C10 O5 119(2) . .
O6 C10 C11 121(2) . .
O5 C10 C11 121(2) . .
C13 C11 C12 121(2) . .
C13 C11 C10 121(2) . .
C12 C11 C10 119(2) . .
C11 C12 C13 118(3) . 3_565
C11 C12 H12 121.2 . .
C13 C12 H12 121.2 3_565 .
C11 C13 C12 122(3) . 3_565
C11 C13 H13 119.2 . .
C12 C13 H13 119.2 3_565 .
N9 C14 N6 112(2) . .
N9 C14 N10 124(2) . .
N6 C14 N10 124(2) . .
N14 C15 N13 126(3) . .
N14 C15 N15 125(3) . .
N13 C15 N15 109(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N6 2.31(2) .
Cd1 O1 2.310(15) .
Cd1 N12 2.37(2) .
Cd1 O6 2.370(16) .
Cd1 N1 2.43(2) .
Cd1 N8 2.46(2) 2_655
Cd1 O5 2.551(16) .
Cd2 O4 2.253(19) 3_675
Cd2 N9 2.28(2) 1_565
Cd2 N11 2.30(2) .
Cd2 O1 2.350(15) .
Cd2 N7 2.42(2) 2_655
Cd2 N2 2.43(2) 2_655
Cd3 O3 2.259(18) 3_575
Cd3 O2 2.264(15) .
Cd3 N15 2.32(2) 1_455
Cd3 O5 2.332(17) .
Cd3 N4 2.333(19) 2
Cd3 N3 2.40(2) .
O1 C7 1.27(3) .
O2 C7 1.31(3) .
O3 C8 1.24(3) .
O3 Cd3 2.259(18) 3_575
O4 C8 1.26(3) .
O4 Cd2 2.253(18) 3_675
O5 C10 1.29(3) .
O6 C10 1.25(3) .
N1 N2 1.31(3) .
N1 N3 1.31(3) .
N2 N4 1.35(3) .
N2 Cd2 2.43(2) 2_645
N3 C9 1.32(3) .
N4 C9 1.31(3) .
N4 Cd3 2.333(19) 2_545
N5 C9 1.34(3) .
N5 H5A 0.8600 .
N5 H5B 0.8600 .
N6 N7 1.36(3) .
N6 C14 1.36(3) .
N7 N8 1.28(3) .
N7 Cd2 2.42(2) 2_645
N8 N9 1.35(3) .
N8 Cd1 2.46(2) 2_645
N9 C14 1.28(3) .
N9 Cd2 2.28(2) 1_545
N10 C14 1.40(3) .
N10 H10A 0.8600 .
N10 H10B 0.8600 .
N11 N12 1.27(3) .
N11 N15 1.37(3) .
N12 N13 1.38(3) .
N13 C15 1.35(4) .
N14 C15 1.28(4) .
N14 H14A 0.8600 .
N14 H14B 0.8600 .
N15 C15 1.35(4) .
N15 Cd3 2.32(2) 1_655
C1 C2 1.37(4) .
C1 C6 1.40(4) .
C1 C7 1.49(3) .
C2 C3 1.43(3) .
C2 H2 0.9300 .
C3 C4 1.40(4) .
C3 H3 0.9300 .
C4 C5 1.40(4) .
C4 C8 1.51(4) .
C5 C6 1.41(4) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C10 C11 1.49(3) .
C11 C13 1.33(4) .
C11 C12 1.41(4) .
C12 C13 1.42(4) 3_565
C12 H12 0.9300 .
C13 C12 1.42(4) 3_565
C13 H13 0.9300 .
