Tetrakis(1-methylimidazole-<i>N</i>^3^)zinc(II) Diperchlorate
Chen, X.-M.; Huang, X.-C.; Xu, Z.-T.; Huang, X.-Y.; Acta Crystallographica Section C 52 (1996) 2482–2484; doi:10.1107/S0108270196007706

data_2005555
_publ_contact_author
;
      Prof. Chen, Xiao-Ming
      Department of Chemistry
      Zhongshan University
      Guangzhou, 510275
      P. R. China
;
_publ_section_title
;
 Tetrakis(1-methylimidazole-<i>N</i>^3^)zinc(II) Diperchlorate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2482
_journal_page_last               2484
_journal_paper_doi               10.1107/S0108270196007706
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Zn (C4 H6 N2)4] (Cl O4)2'
_chemical_formula_moiety         '[C~16~H~24~N~4~Zn](ClO~4~)~2~'
_chemical_formula_sum            'C16 H24 Cl2 N8 O8 Zn'
_chemical_formula_weight         592.70
_chemical_name_systematic
;
tetrakis(N-methylimdazole)zinc(II) perchlorate
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.616(3)
_cell_length_b                   18.616(3)
_cell_length_c                   7.4480(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      8
_cell_volume                     2581.1(7)
_computing_cell_refinement       'Enraf-Nonius CAD4 SDP (Frenz, 1978)'
_computing_data_collection       'Enraf-Nonius CAD4 SDP (Frenz, 1978)'
_computing_data_reduction
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2752
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0.020
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.214
_exptl_absorpt_correction_T_max  0.9956
_exptl_absorpt_correction_T_min  0.6327
_exptl_absorpt_correction_type
'semi-empirical (NRCVAX; Gabe, Le Page, Charland, Lee & White, 1989)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.300
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.38(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.112
_refine_ls_goodness_of_fit_obs   1.153
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         726
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.324
_refine_ls_restrained_S_obs      1.387
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_obs          0.0534
_refine_ls_shift/esd_max         0.161
_refine_ls_shift/esd_mean        0.069
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0999P)^2^+0.3587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1509
_refine_ls_wR_factor_obs         0.1454
_reflns_number_observed          639
_reflns_number_total             727
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1031.cif
_cod_data_source_block           znmi
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0999P)^2^+0.3587P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0999P)^2^+0.3587P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005555