#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/70/7207022.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_7207022
loop_
_publ_author_name
'Sun, Lin'
'Ma, Li'
'Cai, Jin-Biao'
'Liang, Li'
'Deng, Hong'
_publ_section_title
;
 Novel tetrazole-based metal--organic frameworks constructed from in situ
 synthesize bifunctional ligands: syntheses, structure and luminescent
 properties
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              890
_journal_paper_doi               10.1039/c1ce05829k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C13 H10 Cd N6 O2, H2 O'
_chemical_formula_sum            'C13 H12 Cd N6 O3'
_chemical_formula_weight         412.69
_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                 109.9530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.252(3)
_cell_length_b                   8.9154(11)
_cell_length_c                   14.8686(18)
_cell_measurement_temperature    296(2)
_cell_volume                     3021.9(6)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7575
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.327
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2725
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0433
_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)+(0.0714P)²+13.0727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                2189
_reflns_number_total             2729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05829k.txt
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7207022
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2063(3) 0.5878(8) -0.0601(5) 0.0524(16) Uani 1 1 d . . .
H1 H 0.2382 0.5327 -0.0632 0.063 Uiso 1 1 calc R . .
C2 C 0.1913(4) 0.7166(9) -0.1136(6) 0.073(2) Uani 1 1 d . . .
H2 H 0.2121 0.7485 -0.1523 0.087 Uiso 1 1 calc R . .
C3 C 0.1444(5) 0.7960(9) -0.1077(7) 0.087(3) Uani 1 1 d . . .
H3 H 0.1330 0.8845 -0.1422 0.105 Uiso 1 1 calc R . .
C4 C 0.1140(4) 0.7450(9) -0.0506(7) 0.073(2) Uani 1 1 d . . .
H4 H 0.0818 0.7982 -0.0469 0.088 Uiso 1 1 calc R . .
C5 C 0.1316(3) 0.6145(7) 0.0010(4) 0.0456(15) Uani 1 1 d . . .
C6 C 0.1000(3) 0.5498(8) 0.0608(4) 0.0473(15) Uani 1 1 d . . .
C7 C 0.0535(3) 0.6238(10) 0.0761(6) 0.065(2) Uani 1 1 d . . .
H7 H 0.0420 0.7185 0.0503 0.078 Uiso 1 1 calc R . .
C8 C 0.0246(4) 0.5544(14) 0.1302(7) 0.089(3) Uani 1 1 d . . .
H8 H -0.0060 0.6030 0.1425 0.106 Uiso 1 1 calc R . .
C9 C 0.0412(4) 0.4138(15) 0.1654(7) 0.096(3) Uani 1 1 d . . .
H9 H 0.0210 0.3630 0.1992 0.115 Uiso 1 1 calc R . .
C10 C 0.0883(4) 0.3496(12) 0.1496(6) 0.078(3) Uani 1 1 d . . .
H10 H 0.1009 0.2560 0.1765 0.094 Uiso 1 1 calc R . .
C11 C 0.1785(3) -0.0816(8) 0.2421(5) 0.0535(17) Uani 1 1 d . . .
C12 C 0.1448(3) -0.1868(8) 0.2766(5) 0.0548(18) Uani 1 1 d . . .
H12A H 0.1514 -0.2850 0.2540 0.066 Uiso 1 1 calc R . .
H12B H 0.1038 -0.1630 0.2436 0.066 Uiso 1 1 calc R . .
C13 C 0.1521(4) -0.2054(8) 0.3814(7) 0.067(2) Uani 1 1 d . . .
Cd1 Cd 0.202534(17) 0.31208(5) 0.08104(3) 0.03652(19) Uani 1 1 d . . .
N1 N 0.1778(2) 0.5376(5) -0.0043(3) 0.0409(11) Uani 1 1 d . . .
N2 N 0.1172(2) 0.4139(7) 0.0977(4) 0.0506(14) Uani 1 1 d . . .
N3 N 0.1582(3) 0.0193(7) 0.1747(4) 0.0611(16) Uani 1 1 d . . .
N4 N 0.2028(2) 0.0993(6) 0.1698(4) 0.0495(13) Uani 1 1 d . . .
N5 N 0.2521(2) 0.0490(7) 0.2416(4) 0.0553(15) Uani 1 1 d . . .
N6 N 0.2383(2) -0.0596(6) 0.2852(4) 0.0506(13) Uani 1 1 d . . .
O1 O 0.2023(3) -0.2043(5) 0.4349(4) 0.0640(14) Uani 1 1 d . . .
O2 O 0.1082(3) -0.2194(8) 0.4010(5) 0.090(2) Uani 1 1 d . . .
O1WA O 0.0111(7) 0.973(2) 0.342(3) 0.34(2) Uani 0.65(2) 1 d PU A 1
O1WB O 0.0326(10) 0.961(3) 0.530(3) 0.23(3) Uani 0.35(2) 1 d PU . 2
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 123.6(7) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C3 C2 C1 117.2(8) . .
C3 C2 H2 121.4 . .
C1 C2 H2 121.4 . .
C2 C3 C4 120.0(8) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C5 119.6(8) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
N1 C5 C4 120.4(7) . .
N1 C5 C6 116.9(5) . .
C4 C5 C6 122.7(6) . .
N2 C6 C7 121.4(7) . .
N2 C6 C5 116.6(5) . .
C7 C6 C5 122.0(7) . .
C8 C7 C6 118.9(9) . .
C8 C7 H7 120.5 . .
C6 C7 H7 120.5 . .
C9 C8 C7 119.5(8) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C8 C9 C10 118.2(9) . .
C8 C9 H9 120.9 . .
C10 C9 H9 120.9 . .
N2 C10 C9 123.6(9) . .
N2 C10 H10 118.2 . .
C9 C10 H10 118.2 . .
N3 C11 N6 108.5(6) . .
N3 C11 C12 127.3(7) . .
N6 C11 C12 123.8(6) . .
C11 C12 C13 123.6(6) . .
C11 C12 H12A 106.4 . .
C13 C12 H12A 106.4 . .
C11 C12 H12B 106.4 . .
C13 C12 H12B 106.4 . .
H12A C12 H12B 106.5 . .
O2 C13 O1 128.3(10) . .
O2 C13 C12 117.3(8) . .
O1 C13 C12 114.4(7) . .
N4 Cd1 N6 92.0(2) . 4
N4 Cd1 N1 164.59(18) . .
N6 Cd1 N1 90.60(18) 4 .
N4 Cd1 N2 95.05(19) . .
N6 Cd1 N2 91.6(2) 4 .
N1 Cd1 N2 69.69(18) . .
N4 Cd1 O1 100.92(18) . 6
N6 Cd1 O1 142.4(2) 4 6
N1 Cd1 O1 86.09(17) . 6
N2 Cd1 O1 121.75(19) . 6
N4 Cd1 O1 101.02(18) . 4
N6 Cd1 O1 77.31(19) 4 4
N1 Cd1 O1 94.37(17) . 4
N2 Cd1 O1 160.71(18) . 4
O1 Cd1 O1 65.6(2) 6 4
C1 N1 C5 119.3(6) . .
C1 N1 Cd1 122.4(4) . .
C5 N1 Cd1 118.2(4) . .
C6 N2 C10 118.2(6) . .
C6 N2 Cd1 118.1(4) . .
C10 N2 Cd1 123.3(5) . .
C11 N3 N4 108.2(6) . .
N3 N4 N5 107.0(5) . .
N3 N4 Cd1 129.3(4) . .
N5 N4 Cd1 122.8(4) . .
N6 N5 N4 109.4(5) . .
N5 N6 C11 106.8(5) . .
N5 N6 Cd1 128.2(4) . 4_545
C11 N6 Cd1 124.8(4) . 4_545
C13 O1 Cd1 106.6(5) . 6_556
C13 O1 Cd1 136.3(6) . 4_545
Cd1 O1 Cd1 114.4(2) 6_556 4_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.326(8) .
C1 C2 1.374(10) .
C1 H1 0.9300 .
C2 C3 1.368(13) .
C2 H2 0.9300 .
C3 C4 1.378(13) .
C3 H3 0.9300 .
C4 C5 1.378(10) .
C4 H4 0.9300 .
C5 N1 1.339(8) .
C5 C6 1.475(10) .
C6 N2 1.336(8) .
C6 C7 1.391(9) .
C7 C8 1.380(13) .
C7 H7 0.9300 .
C8 C9 1.365(14) .
C8 H8 0.9300 .
C9 C10 1.368(12) .
C9 H9 0.9300 .
C10 N2 1.337(9) .
C10 H10 0.9300 .
C11 N3 1.311(8) .
C11 N6 1.384(8) .
C11 C12 1.448(9) .
C12 C13 1.516(12) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 O2 1.201(9) .
C13 O1 1.208(10) .
Cd1 N4 2.310(5) .
Cd1 N6 2.319(5) 4
Cd1 N1 2.344(5) .
Cd1 N2 2.348(5) .
Cd1 O1 2.374(5) 6
Cd1 O1 2.402(6) 4
N3 N4 1.318(8) .
N4 N5 1.379(7) .
N5 N6 1.272(7) .
N6 Cd1 2.319(5) 4_545
O1 Cd1 2.374(5) 6_556
O1 Cd1 2.402(6) 4_545
O1WB O1WB 1.68(5) 5_576
