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_7039064
_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         'C79 H46 N19 O28 Zn3,4??C5H11NO??'
_chemical_formula_sum            'C109 H90 N23 O32 Zn3'
_chemical_formula_weight         2430.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 90.6390(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1150(12)
_cell_length_b                   25.7510(16)
_cell_length_c                   35.5880(13)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.64
_cell_measurement_theta_min      2.19
_cell_volume                     11101.8(14)
_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      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0344
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            45963
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         0.976
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       platelet
_exptl_crystal_F_000             5004
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.190
_platon_squeeze_details
;
In order to subtract the contribution from the disordered solvent molecules,
the SQUEEZE command was applied.
SQUEEZE removed four DEF per formula unit. This valueis calculated based upon volume/count_electrons analysis.
See ref. Bi, Y. F.; Wang, X. T.; Liao, W. P.; Wang, X. F.; Wang, X. W.;
Zhang, H. J.; Gao, S. J. Am. Chem. Soc. 2009, 131, 11650.
;
_refine_diff_density_max         1.135
_refine_diff_density_min         -1.871
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         19461
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1289P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.1986
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13425
_reflns_number_total             19461
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00568c2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7039062--7039065.cif.'
_cod_database_code               7039064
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.832
_shelx_estimated_absorpt_t_max   0.873
_shelx_res_checksum              16396