A fourfold interpenetrating diamond-like three-dimensional zinc(II) coordination polymer: synthesis, crystal structure and physical properties
Chen, Hui-Ru; Acta Crystallographica Section C 75 (2019) 504–507; doi:10.1107/S2053229619004303

data_2021564
_publ_section_title
;
 A fourfold interpenetrating diamond-like three-dimensional zinc(II)
 coordination polymer: synthesis, crystal structure and physical
 properties
;
_journal_coeditor_code           YO3061
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              504
_journal_page_last               507
_journal_paper_doi               10.1107/S2053229619004303
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Zn (C6 H2 O5) (C20 H18 N4 O)], 1.76H2 O'
_chemical_formula_moiety         'C26 H20 N4 O6 Zn, 1.76(H2 O)'
_chemical_formula_sum            'C26 H23.52 N4 O7.76 Zn'
_chemical_formula_weight         581.56
_chemical_name_systematic
;Poly[[{\m~2~-bis[4-(2-methyl-1<i>H</i>-imidazol-1-yl)phenyl]
ether-\k^2^<i>N</i>^3^:<i>N</i>^3'^}(\m~2~-furan-2,5-dicarboxylato-\k^2^<i>O</i>^2^:<i>O</i>^5^)zinc(II)] 1.76-hydrate]
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 92.13(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.622(5)
_cell_length_b                   12.346(6)
_cell_length_c                   18.669(9)
_cell_measurement_reflns_used    9602
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.85
_cell_volume                     2677(2)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
DIAMOND (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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0296
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            75815
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.750
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       block
_exptl_crystal_F_000             1198
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0432P)^2^+1.3019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                4694
_reflns_number_total             5259
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yo3061sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2021564.cif.'
_cod_database_code               2021564
_cod_database_fobs_code          2021564
_shelx_estimated_absorpt_t_min   0.822
_shelx_estimated_absorpt_t_max   0.837
_shelx_hkl_checksum              55186
_shelx_res_checksum              85247
_shelxl_version_number           2.014