[1,5-Bis(1-methyl-1<i>H</i>-imidazol-2-ylmethyl-κ<i>N</i>^3^)-1,5-diazacyclooctane-<i>N</i>,<i>N</i>']chlorocobalt(II) perchlorate
Du, Miao; Shang, Zhi-Liang; Xu, Qiang; Zhang, Ruo-Hua; Leng, Xue-Bing; Bu, Xian-He; Acta Crystallographica Section C 56 (2000) 769–770; doi:10.1107/S0108270100004789

data_2011090
_publ_section_title
;[1,5-Bis(1-methyl-1<i>H</i>-imidazol-2-ylmethyl-\k<i>N</i>^3^)-1,5-diazacyclooctane-<i>N</i>,<i>N</i>']chlorocobalt(II)
 perchlorate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              769
_journal_page_last               770
_journal_paper_doi               10.1107/S0108270100004789
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Co Cl(C16 H26 N6 )]Cl O4'
_chemical_formula_moiety         'C16 H26 Cl Co N6 + , Cl O4 - '
_chemical_formula_sum            'C16 H26 Cl2 Co N6 O4'
_chemical_formula_weight         496.26
_chemical_name_systematic
; Chloro-(1,5-bis(N-1-methylimidazole-2-methyl)-1,5-diazacyclooctane)
cobalt(II) perchlorate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                78.612(3)
_cell_angle_beta                 84.519(2)
_cell_angle_gamma                77.170(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5865(9)
_cell_length_b                   11.8102(14)
_cell_length_c                   12.2307(15)
_cell_measurement_reflns_used    2632
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.7
_cell_volume                     1045.9(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART  (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXtL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_measurement_device       'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0483
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4361
_diffrn_reflns_theta_max         25.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 400
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.112
_exptl_absorpt_correction_T_max  .8083
_exptl_absorpt_correction_T_min  .7315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             514
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         .866
_refine_diff_density_min         -.733
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3638
_refine_ls_R_factor_gt           .0643
_refine_ls_shift/su_max          .012
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^] P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      Calc.
_refine_ls_wR_factor_ref         .1630
_reflns_number_gt                2856
_reflns_number_total             3638
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            da1118.cif
_cod_data_source_block           I
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2011090
_cod_database_fobs_code          2011090