Two Zn^II^-based MOFs constructed with biphenyl-2,2',5,5'-tetracarboxylic acid and flexible N-donor ligands: syntheses, structures and properties
Su, Feng; Yu, Jinyang; Zhou, Chengyong; Li, Shaodong; Ma, Pengyi; Zhang, Xuhui; Wang, Zhijun; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S205322962000604X

data_2022119
_publ_section_title
;
 Two Zn^II^-based MOFs constructed with biphenyl-2,2',5,5'-tetracarboxylic
 acid and flexible N-donor ligands: syntheses, structures and properties
;
_journal_coeditor_code           EF3007
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322962000604X
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac
'[Zn2 (C16 H6 O8) (C14 H14 N4)2], C3 H7 N O, 2H2 O'
_chemical_formula_moiety         'C44 H34 N8 O8 Zn2, C3 H7 N1 O1, 2(H2 O1)'
_chemical_formula_sum            'C47 H45 N9 O11 Zn2'
_chemical_formula_weight         1042.34
_chemical_name_systematic
;Poly[[(\m~4~-biphenyl-2,2',5,5'-tetracarboxylato)bis{[1,3-phenylenebis(methylene)]bis(1<i>H</i>-imidazole)}dizinc(II)]
dimethylformamide monosolvate dihydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 103.545(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3143(14)
_cell_length_b                   16.3192(19)
_cell_length_c                   23.367(3)
_cell_measurement_reflns_used    8069
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.73
_cell_measurement_theta_min      2.65
_cell_volume                     4565.2(9)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX3 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008),
DIAMOND (Brandenburg, 2005) and
PLATON (Spek, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Quest APEX III'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.482
_diffrn_reflns_theta_min         2.496
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4709
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0459P)^2^+5.6151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                2808
_reflns_number_total             4709
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ef3007sup1.cif
_cod_data_source_block           sf170323a-15_a_sq
_cod_original_cell_volume        4565.3(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2022119
_shelx_estimated_absorpt_t_min   0.718
_shelx_estimated_absorpt_t_max   0.732
_shelx_hkl_checksum              13666
_shelx_res_checksum              65461
_shelx_fab_checksum              1488
_cod_database_fobs_code 2022119