Four metal‒organic frameworks based on the 5-(1H-tetrazol-5-yl)isophthalic acid ligand: luminescence and magnetic properties
Gao, Wei; Li, Peng; Liu, Feng; Zhang, Xiu-Mei; Liu, Jie-Ping; CrystEngComm 18 (2016) 1523–; doi:10.1039/C5CE02096D

data_7223970
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0892P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_platon_squeeze_void_probe_radius 1.20
_shelx_estimated_absorpt_t_min   0.099
_shelx_estimated_absorpt_t_max   0.179
_shelx_res_checksum              4001