A novel three-dimensional Zn^II^ coordination polymer with 1,3,5-tris(imidazol-1-ylmethyl)benzene and cyclohexane-1,3,5-tricarboxylate ligands
Zhong, Kai-Long; Acta Crystallographica Section C 70 (2014) 189–193; doi:10.1107/S2053229613034347

data_2019397
_publ_section_title
;
 A novel three-dimensional Zn^II^ coordination polymer with
 1,3,5-tris(imidazol-1-ylmethyl)benzene and
 cyclohexane-1,3,5-tricarboxylate ligands
;
_journal_coeditor_code           SK3520
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              189
_journal_page_last               193
_journal_paper_doi               10.1107/S2053229613034347
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Zn3 (C18 H18 N6)2 (C9 H9 O6)2] , 6H2 O'
_chemical_formula_moiety         'C54 H54 N12 O12 Zn3, 6(H2 O)'
_chemical_formula_sum            'C54 H66 N12 O18 Zn3'
_chemical_formula_weight         1367.30
_chemical_name_systematic
'Poly[[bis(\m~3~-cyclohexane-1,3,5-tricarboxylato)bis[\m~3~-1,3,5-tris(imidazol-1-ylmethyl)benzene]trizinc(II)] hexahydrate]'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.2440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.3826(8)
_cell_length_b                   18.3013(5)
_cell_length_c                   15.0344(5)
_cell_measurement_reflns_used    6396
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      27.37
_cell_measurement_theta_min      2.51
_cell_volume                     5907.0(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            21212
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.425
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7340
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0492P)^2^+2.9442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                5783
_reflns_number_total             7340
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3520sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        5906.9(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2019397
_cod_database_fobs_code          2019397