A self-penetrated three-dimensional zinc(II) coordination framework based on 4,4',4''-(1,3,5-triazine-2,4,6-triyl)tribenzoic acid and 1,3-bis[(imidazol-1-yl)methyl]benzene ligands: synthesis, structure and properties
Wang, Saier; Bi, Rong; Liu, Jiadi; Shi, Ying; Wang, Kuaibing; Mao, Feifei; Wu, Hua; Acta Crystallographica Section C 76 (2020) 10–16; doi:10.1107/S2053229619015547

data_2021937
_publ_section_title
;
 A self-penetrated three-dimensional zinc(II) coordination framework based
 on 4,4',4''-(1,3,5-triazine-2,4,6-triyl)tribenzoic acid and
 1,3-bis[(imidazol-1-yl)methyl]benzene ligands: synthesis, structure and
 properties
;
_journal_coeditor_code           QF3030
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              10
_journal_page_last               16
_journal_paper_doi               10.1107/S2053229619015547
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac
'[Zn3 (C24 H12 N3 O6)2 (C14 H14 N4)3], 2C3 H7 N O, 3H2 O'
_chemical_formula_moiety         'C90 H66 N18 O12 Zn3, 2(C3 H7 N O), 3(H2 O)'
_chemical_formula_sum            'C96 H86 N20 O17 Zn3'
_chemical_formula_weight         1987.95
_chemical_name_systematic
;Poly[[tris{\m-1,3-bis[(imidazol-1-yl)methyl]benzene}bis[\m~3~-4,4',4''-(1,3,5-triazine-2,4,6-triyl)tribenzoato]trizinc(II)] dimethylformamide disolvate
trihydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 102.782(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.9080(11)
_cell_length_b                   8.4320(6)
_cell_length_c                   34.872(3)
_cell_measurement_reflns_used    13927
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      2.4
_cell_volume                     4848.4(6)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2015) and
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXTL (Bruker, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            32655
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.440
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       block
_exptl_crystal_F_000             2045
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.704
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.481(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1257
_refine_ls_number_reflns         13927
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0856P)^2^+5.4769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1616
_reflns_number_gt                12577
_reflns_number_total             13927
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qf3030sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2021937
_shelx_hkl_checksum              52521
_shelx_res_checksum              65724