Poly[tetrachlorido{μ~4~-tetrakis[(imidazol-1-yl)methyl]methane-κ^4^<i>N</i>^3^:<i>N</i>^3'^:<i>N</i>^3''^:<i>N</i>^3'''^}dizinc(II)] exhibiting a three-dimensional diamond topology
Su, Jian; Yao, Liu-Di; Zhang, Jun; Wu, Jie-Ying; Tian, Yu-Peng; Acta Crystallographica Section C 70 (2014) 194–197; doi:10.1107/S2053229614000047

data_2019392
_publ_section_title
;
 Poly[tetrachlorido{\m~4~-tetrakis[(imidazol-1-yl)methyl]methane-\k^4^<i>N</i>^3^:<i>N</i>^3'^:<i>N</i>^3''^:<i>N</i>^3'''^}dizinc(II)]
 exhibiting a three-dimensional diamond topology
;
_journal_coeditor_code           WQ3052
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              194
_journal_page_last               197
_journal_paper_doi               10.1107/S2053229614000047
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Zn2 Cl4 (C17 H20 N8)]'
_chemical_formula_moiety         'C17 H20 Cl4 N8 Zn2'
_chemical_formula_sum            'C17 H20 Cl4 N8 Zn2'
_chemical_formula_weight         608.95
_chemical_name_systematic
Poly[tetrachlorido{\m~4~-tetrakis[(imidazol-1-yl)methyl]methane-\k^4^<i>N</i>^3^:<i>N</i>^3'^:<i>N</i>^3''^:<i>N</i>^3'''^}dizinc(II)]
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.119(3)
_cell_length_b                   15.119(3)
_cell_length_c                   10.368(4)
_cell_measurement_reflns_used    1539
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      20.991
_cell_measurement_theta_min      2.381
_cell_volume                     2370.0(11)
_computing_cell_refinement       'SMART (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6257
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    2.497
_exptl_absorpt_correction_T_max  0.6907
_exptl_absorpt_correction_T_min  0.6620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.339
_refine_ls_abs_structure_details 'Flack (1983), with 1037 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.015(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0011P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0436
_refine_ls_wR_factor_ref         0.0448
_reflns_number_gt                1791
_reflns_number_total             2209
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3052sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2369.9(13)
_cod_database_code               2019392
_cod_database_fobs_code          2019392