A twofold interpenetrating two-dimensional zinc(II) coordination polymer: synthesis, crystal structure and physical properties
Chen, Ning-Ning; Zhang, Chen; Tao, Jian-Qing; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S205322962001058X

data_2022216
_publ_section_title
;
 A twofold interpenetrating two-dimensional zinc(II) coordination polymer:
 synthesis, crystal structure and physical properties
;
_journal_coeditor_code           QS3094
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322962001058X
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Zn (C12 H6 O4) (C14 H14 N4)], C3 H7 N O'
_chemical_formula_moiety         'C26 H20 N4 O4 Zn, C3 H7 N O'
_chemical_formula_sum            'C29 H27 N5 O5 Zn'
_chemical_formula_weight         590.95
_chemical_name_systematic
'Poly[[(\m-1,3-bis(2-methyl-1<i>H</i>-imidazol-1-yl)benzene-\k^2^<i>N</i>^3^:<i>N</i>^3^)(\m-naphthalene-2,6-dicarboxylato-\k^2^<i>O</i>^2^:<i>O</i>^6^)zinc(II)] dimethylformamide monosolvate]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                80.65(3)
_cell_angle_beta                 89.97(2)
_cell_angle_gamma                89.99(4)
_cell_formula_units_Z            4
_cell_length_a                   11.588(8)
_cell_length_b                   11.995(8)
_cell_length_c                   20.431(12)
_cell_measurement_reflns_used    9132
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.72
_cell_volume                     2802(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            138582
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.432
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.350
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         9807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+1.8560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                7872
_reflns_number_total             9807
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qs3094sup1.cif
_cod_data_source_block           I
_cod_database_code               2022216
_shelx_estimated_absorpt_t_min   0.830
_shelx_estimated_absorpt_t_max   0.844
_shelx_hkl_checksum              12025
_shelx_res_checksum              44605
_shelxl_version_number           2.014
_cod_database_fobs_code 2022216