#------------------------------------------------------------------------------
#$Date: 2016-03-05 11:13:57 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177764 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/39/7223970.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_7223970
loop_
_publ_author_name
'Gao, Wei'
'Li, Peng'
'Liu, Feng'
'Zhang, Xiu-Mei'
'Liu, Jie-Ping'
_publ_section_title
;
 Four metal--organic frameworks based on the
 5-(1H-tetrazol-5-yl)isophthalic acid ligand: luminescence and magnetic
 properties
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1523
_journal_paper_doi               10.1039/C5CE02096D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C12 H16 Cd2 N5 O8.5'
_chemical_formula_weight         591.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-01-09 deposited with the CCDC.
2016-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.694(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4622(9)
_cell_length_b                   7.1870(6)
_cell_length_c                   13.4544(12)
_cell_measurement_reflns_used    921
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.9460
_cell_measurement_theta_min      3.5590
_cell_volume                     933.34(14)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3248
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.212
_diffrn_reflns_theta_min         3.561
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    18.758
_exptl_absorpt_correction_T_max  0.1784
_exptl_absorpt_correction_T_min  0.0985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.911
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1858
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0892P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1811
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1266
_reflns_number_total             1858
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce02096d2.cif
_cod_data_source_block           t
_cod_depositor_comments
'Adding full bibliography for 7223969--7223972.cif.'
_cod_original_formula_sum        'C12 H16 Cd2 N5 O8.50'
_cod_database_code               7223970
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_platon_squeeze_void_probe_radius 1.20
_shelx_estimated_absorpt_t_min   0.099
_shelx_estimated_absorpt_t_max   0.179
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.85630(9) 0.2500 0.72512(7) 0.0445(5) Uani 1 2 d S T P . .
Cd2 Cd 1.0000 0.0000 1.0000 0.0516(5) Uani 1 2 d S U P . .
N1 N 0.1355(9) 0.0964(17) 0.2606(6) 0.046(2) Uani 1 1 d . U . . .
N2 N 0.0964(9) 0.1572(17) 0.1618(6) 0.060(4) Uani 1 1 d . . . . .
O1 O 0.6350(10) 0.2500 0.6226(9) 0.060(4) Uani 1 2 d S T P . .
O2 O 0.6056(11) 0.2500 0.7767(9) 0.077(5) Uani 1 2 d S T P . .
O3 O 0.1143(14) 0.2500 0.7627(9) 0.084(6) Uani 1 2 d S T P . .
O4 O -0.0564(12) 0.2500 0.6015(9) 0.073(5) Uani 1 2 d S T P . .
O5 O 0.9025(12) 0.2500 0.9024(8) 0.054(3) Uani 1 2 d S T P . .
O6 O 0.8025(10) -0.0342(19) 1.0423(8) 0.088(4) Uani 1 1 d . . . . .
O8 O 0.562(4) 0.342(6) 0.948(3) 0.078(14) Uani 0.25 1 d . . P A -1
C1 C 0.5640(12) 0.2500 0.6791(11) 0.035(4) Uani 1 2 d S T P . .
C2 C 0.4078(13) 0.2500 0.6145(11) 0.037(4) Uani 1 2 d S T P . .
C3 C 0.3594(13) 0.2500 0.5052(10) 0.033(4) Uani 1 2 d S T P . .
H3 H 0.4215 0.2500 0.4710 0.039 Uiso 1 2 calc R U P . .
C4 C 0.2143(14) 0.2500 0.4427(11) 0.036(4) Uani 1 2 d S T P . .
C5 C 0.1264(15) 0.2500 0.4930(11) 0.065(7) Uani 1 2 d S T P . .
H5 H 0.0313 0.2500 0.4535 0.079 Uiso 1 2 calc R U P . .
C6 C 0.1796(15) 0.2500 0.6080(11) 0.035(3) Uani 1 2 d S TU P . .
C7 C 0.3142(15) 0.2500 0.6678(10) 0.041(4) Uani 1 2 d S T P . .
H7 H 0.3464 0.2500 0.7426 0.049 Uiso 1 2 calc R U P . .
C8 C 0.0711(17) 0.2500 0.6590(12) 0.061(6) Uani 1 2 d S T P . .
C9 C 0.1639(14) 0.2500 0.3226(11) 0.044(4) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O4 Cd1 O1 99.9(4) 1_655 .
O4 Cd1 O5 145.8(4) 1_655 .
O1 Cd1 O5 114.3(4) . .
O4 Cd1 N1 92.66(19) 1_655 2_656
O1 Cd1 N1 92.6(2) . 2_656
O5 Cd1 N1 86.06(17) . 2_656
O4 Cd1 N1 92.66(18) 1_655 3_656
O1 Cd1 N1 92.6(2) . 3_656
O5 Cd1 N1 86.06(17) . 3_656
N1 Cd1 N1 171.8(3) 2_656 3_656
O4 Cd1 O3 55.2(4) 1_655 1_655
O1 Cd1 O3 155.0(4) . 1_655
O5 Cd1 O3 90.7(4) . 1_655
N1 Cd1 O3 89.0(2) 2_656 1_655
N1 Cd1 O3 89.0(2) 3_656 1_655
O4 Cd1 C8 27.0(4) 1_655 1_655
O1 Cd1 C8 126.9(4) . 1_655
O5 Cd1 C8 118.8(4) . 1_655
N1 Cd1 C8 91.0(2) 2_656 1_655
N1 Cd1 C8 91.0(2) 3_656 1_655
O3 Cd1 C8 28.1(4) 1_655 1_655
O5 Cd2 O5 180.0 . 3_757
O5 Cd2 N2 84.5(4) . 3_656
O5 Cd2 N2 95.5(4) 3_757 3_656
O5 Cd2 N2 95.5(4) . 1_656
O5 Cd2 N2 84.5(4) 3_757 1_656
N2 Cd2 N2 180.0 3_656 1_656
O5 Cd2 O6 91.0(4) . 3_757
O5 Cd2 O6 89.0(4) 3_757 3_757
N2 Cd2 O6 85.9(4) 3_656 3_757
N2 Cd2 O6 94.1(4) 1_656 3_757
O5 Cd2 O6 89.0(4) . .
O5 Cd2 O6 91.0(4) 3_757 .
N2 Cd2 O6 94.1(4) 3_656 .
N2 Cd2 O6 85.9(4) 1_656 .
O6 Cd2 O6 180.0 3_757 .
N2 N1 C9 105.3(11) . .
N2 N1 Cd1 113.6(8) . 3_656
C9 N1 Cd1 141.0(7) . 3_656
N1 N2 N2 109.5(7) . 4_565
N1 N2 Cd2 130.3(9) . 1_454
N2 N2 Cd2 119.3(3) 4_565 1_454
C1 O1 Cd1 110.3(8) . .
C8 O3 Cd1 83.3(10) . 1_455
C8 O4 Cd1 100.8(10) . 1_455
Cd2 O5 Cd2 107.6(4) 2_757 .
Cd2 O5 Cd1 119.3(3) 2_757 .
Cd2 O5 Cd1 119.3(3) . .
O2 C1 O1 127.5(12) . .
O2 C1 C2 118.4(13) . .
O1 C1 C2 114.2(12) . .
C3 C2 C7 120.4(12) . .
C3 C2 C1 119.1(14) . .
C7 C2 C1 120.5(12) . .
C2 C3 C4 120.4(13) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C5 C4 C3 119.1(12) . .
C5 C4 C9 121.6(12) . .
C3 C4 C9 119.3(12) . .
C4 C5 C6 119.5(13) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C7 C6 C5 122.4(12) . .
C7 C6 C8 121.6(12) . .
C5 C6 C8 116.0(13) . .
C6 C7 C2 118.2(12) . .
C6 C7 H7 120.9 . .
C2 C7 H7 120.9 . .
O4 C8 O3 120.8(15) . .
O4 C8 C6 121.0(13) . .
O3 C8 C6 118.2(14) . .
O4 C8 Cd1 52.2(8) . 1_455
O3 C8 Cd1 68.6(9) . 1_455
C6 C8 Cd1 173.2(11) . 1_455
N1 C9 N1 110.2(13) 4_565 .
N1 C9 C4 124.9(6) 4_565 .
N1 C9 C4 124.9(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.185(11) 1_655
Cd1 O1 2.191(9) .
Cd1 O5 2.243(10) .
Cd1 N1 2.496(13) 2_656
Cd1 N1 2.496(13) 3_656
Cd1 O3 2.547(13) 1_655
Cd1 C8 2.717(16) 1_655
Cd2 O5 2.227(6) .
Cd2 O5 2.227(6) 3_757
Cd2 N2 2.311(9) 3_656
Cd2 N2 2.311(9) 1_656
Cd2 O6 2.358(10) 3_757
Cd2 O6 2.358(10) .
N1 N2 1.306(11) .
N1 C9 1.346(13) .
N1 Cd1 2.496(12) 3_656
N2 N2 1.33(3) 4_565
N2 Cd2 2.311(9) 1_454
O1 C1 1.252(18) .
O2 C1 1.212(18) .
O3 C8 1.289(18) .
O3 Cd1 2.547(13) 1_455
O4 C8 1.26(2) .
O4 Cd1 2.185(11) 1_455
O5 Cd2 2.227(6) 2_757
C1 C2 1.527(16) .
C2 C3 1.358(17) .
C2 C7 1.42(2) .
C3 C4 1.424(17) .
C3 H3 0.9300 .
C4 C5 1.34(2) .
C4 C9 1.493(18) .
C5 C6 1.428(18) .
C5 H5 0.9300 .
C6 C7 1.32(2) .
C6 C8 1.537(19) .
C7 H7 0.9300 .
C8 Cd1 2.717(16) 1_455
C9 N1 1.346(13) 4_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C9 N1 N2 N2 -1.8(10) . 4_565
Cd1 N1 N2 N2 -179.3(3) 3_656 4_565
C9 N1 N2 Cd2 -170.7(8) . 1_454
Cd1 N1 N2 Cd2 11.8(11) 3_656 1_454
Cd1 O1 C1 O2 0.000(6) . .
Cd1 O1 C1 C2 180.000 . .
O2 C1 C2 C3 180.000 . .
O1 C1 C2 C3 0.000(5) . .
O2 C1 C2 C7 0.000(6) . .
O1 C1 C2 C7 180.000 . .
C7 C2 C3 C4 0.000(5) . .
C1 C2 C3 C4 180.000 . .
C2 C3 C4 C5 0.000(5) . .
C2 C3 C4 C9 180.000(4) . .
C3 C4 C5 C6 0.000(5) . .
C9 C4 C5 C6 180.000 . .
C4 C5 C6 C7 0.000(6) . .
C4 C5 C6 C8 180.000 . .
C5 C6 C7 C2 0.000(6) . .
C8 C6 C7 C2 180.000 . .
C3 C2 C7 C6 0.000(7) . .
C1 C2 C7 C6 180.000 . .
Cd1 O4 C8 O3 0.000(6) 1_455 .
Cd1 O4 C8 C6 180.000 1_455 .
Cd1 O3 C8 O4 0.000(5) 1_455 .
Cd1 O3 C8 C6 180.000 1_455 .
C7 C6 C8 O4 180.000 . .
C5 C6 C8 O4 0.000(7) . .
C7 C6 C8 O3 0.000(7) . .
C5 C6 C8 O3 180.000 . .
N2 N1 C9 N1 3.0(16) . 4_565
Cd1 N1 C9 N1 179.4(3) 3_656 4_565
N2 N1 C9 C4 -179.3(12) . .
Cd1 N1 C9 C4 -3(2) 3_656 .
C5 C4 C9 N1 88.7(13) . 4_565
C3 C4 C9 N1 -91.3(13) . 4_565
C5 C4 C9 N1 -88.7(13) . .
C3 C4 C9 N1 91.3(13) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.626 0.249 0.265 113 44 ' '
2 0.374 0.749 0.735 113 44 ' '
