Tetrakis(3,5-diphenyl-4-amino-4<i>H</i>-1,2,4-triazole-κ<i>N</i>^1^)zinc(II) bis(perchlorate)
Yuan-Yuan Liu; Acta Crystallographica Section E 61 (2005) m1486–m1488; doi:10.1107/S1600536805020714

data_2206429
_publ_section_title
;Tetrakis(3,5-diphenyl-4-amino-4<i>H</i>-1,2,4-triazole-\k<i>N</i>^1^)zinc(II)
 bis(perchlorate)
;
_journal_coeditor_code           HB6215
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1486
_journal_page_last               m1488
_journal_paper_doi               10.1107/S1600536805020714
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (C14 H12 N4)4] (Cl O4)2'
_chemical_formula_moiety         'C56 H48 N16 Zn 2+ , 2Cl O4 -'
_chemical_formula_sum            'C56 H48 Cl2 N16 O8 Zn'
_chemical_formula_weight         1209.37
_chemical_name_systematic
;
Tetrakis(3,5-diphenyl-4-amino-4H-1,2,4-triazole-\kN^1^)zinc(II)
bis(perchlorate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.614(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.566(5)
_cell_length_b                   20.174(5)
_cell_length_c                   14.243(3)
_cell_measurement_reflns_used    1922
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.43
_cell_measurement_theta_min      2.27
_cell_volume                     5600(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0912
_diffrn_reflns_av_sigmaI/netI    0.1217
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29708
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_meas      1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.281
_refine_ls_extinction_coef       0.257(15)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         9901
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0302P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                5141
_reflns_number_total             9901
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6215.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206429
_cod_database_fobs_code          2206429