Synthesis, structure, and magnetic and catalytic properties of metal frameworks with 2,2'-dinitro-4,4'-biphenyldicarboxylate and imidazole-containing tripodal ligands.
Li, Yu-Ling; Zhao, Dan; Zhao, Yue; Wang, Peng; Wang, Huai-Wei; Sun, Wei-Yin; Dalton transactions (Cambridge, England : 2003) 45 (2016) 8816–8823; doi:10.1039/c6dt00568c

data_7039065
_publ_section_title
;
 Synthesis, structure, and magnetic and catalytic properties of metal
 frameworks with 2,2'-dinitro-4,4'-biphenyldicarboxylate and
 imidazole-containing tripodal ligands.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8816
_journal_page_last               8823
_journal_paper_doi               10.1039/c6dt00568c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C29 H20 Cd N8 O9, C3H7NO, H2O'
_chemical_formula_sum            'C32 H29 Cd N9 O11'
_chemical_formula_weight         828.04
_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
;
2016-03-20 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                86.182(5)
_cell_angle_beta                 82.757(5)
_cell_angle_gamma                73.610(5)
_cell_formula_units_Z            2
_cell_length_a                   8.377(5)
_cell_length_b                   13.546(5)
_cell_length_c                   16.303(5)
_cell_measurement_reflns_used    8471
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.52
_cell_volume                     1759.7(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0123
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11913
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_min         1.260
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       platelet
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+1.0017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7355
_reflns_number_total             7993
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00568c2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7039062--7039065.cif.'
_cod_database_code               7039065
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.840
_shelx_estimated_absorpt_t_max   0.862
_shelx_res_checksum              84524