Bis[2-(2-aminoethyl)-1<i>H</i>-benzimidazole-κ^2^<i>N</i>^2^,<i>N</i>^3^]zinc(II) bis(perchlorate)
Jine Zhang; Yanping Li; Fangjun Huo; Zhigang Zhang; Acta Crystallographica Section E 64 (2008) m182–m182; doi:10.1107/S160053680706610X

data_2217060
_publ_section_title
;Bis[2-(2-aminoethyl)-1<i>H</i>-benzimidazole-\k^2^<i>N</i>^2^,<i>N</i>^3^]zinc(II)
 bis(perchlorate)
;
_journal_coeditor_code           GG2058
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m182
_journal_page_last               m182
_journal_paper_doi               10.1107/S160053680706610X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn (C9 H11 N3)2] (Cl O4)2'
_chemical_formula_moiety         'C18 H22 N6 Zn 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C18 H22 Cl2 N6 O8 Zn'
_chemical_formula_weight         586.69
_chemical_name_systematic
;Bis[2-(2-aminoethyl)-1H-benzimidazole-\k^2^N^2^,N^3^]zinc(II)
 bis(perchlorate)
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.322(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.150(3)
_cell_length_b                   15.343(4)
_cell_length_c                   14.156(4)
_cell_measurement_reflns_used    1957
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.863
_cell_measurement_theta_min      2.261
_cell_volume                     2417.7(11)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5777
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2131
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1191P)^2^+1.6906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
_refine_ls_wR_factor_ref         0.1838
_reflns_number_gt                1880
_reflns_number_total             2131
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2058.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_cell_volume        2417.7(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2217060
_cod_database_fobs_code          2217060