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_7223972
_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            'C18 H38 Mn3 N8 O24'
_chemical_formula_weight         915.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_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                78.884(4)
_cell_angle_beta                 77.512(3)
_cell_angle_gamma                78.615(4)
_cell_formula_units_Z            1
_cell_length_a                   7.3088(8)
_cell_length_b                   10.1375(10)
_cell_length_c                   12.0815(14)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.89
_cell_volume                     846.18(16)
_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 0.976
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_laue_measured_fraction_full 0.976
_diffrn_reflns_laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13197
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         2.893
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  0.8887
_exptl_absorpt_correction_T_min  0.7131
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_description       block
_exptl_crystal_F_000             469
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3230
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0705
_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^)+(0.0451P)^2^+11.9023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1956
_refine_ls_wR_factor_ref         0.1982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2960
_reflns_number_total             3230
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce02096d2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7223969--7223972.cif.'
_cod_database_code               7223972
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.713
_shelx_estimated_absorpt_t_max   0.889
_exptl_absorpt_special_details   sadabs
_shelx_res_checksum              87903