Crystal structure of catena-aqua(bis(1,3,5-tris(1-imidazolyl)benzene))zinc(II) perchlorate, [Zn(C15H12N6)2(H2O)](ClO4)2
Yi-Fang Deng; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 331–; doi:

data_8102694
_publ_section_title
;
 Crystal structure of
 catena-aqua(bis(1,3,5-tris(1-imidazolyl)benzene))zinc(II) perchlorate,
 [Zn(C15H12N6)2(H2O)](ClO4)2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              331
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C30 H26 Cl2 N12 O9 Zn'
_chemical_formula_weight         834.90
_chemical_name_systematic
; 
atena-poly[[(bis(1,3,5-tris(1-imidazolyl)benzene))zinc(II) 
monohydrate]bis(perchlorate)], [Zn(C~15~H~12~N~6~)~2~(H~2~O)]~n~.2(ClO~4~) 
;
_space_group_IT_number           120
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 -2c'
_symmetry_space_group_name_H-M   'I -4 c 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.2333(9)
_cell_length_b                   21.2333(9)
_cell_length_c                   15.1649(13)
_cell_measurement_reflns_used    3726
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      2.53
_cell_volume                     6837.1(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17919
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.8631
_exptl_absorpt_correction_T_min  0.7771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs,bruker(2000)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0920P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1505
_reflns_number_gt                2899
_reflns_number_total             3377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2963.cff
_cod_data_source_block           a
_cod_database_code               8102694