[1,4-Bis(pyridyl-2-ylmethyl)-1,4-diazacycloheptane]chlorocobalt(II) perchlorate
Ya-Mei Guo; Miao Du; Shen-Tan Chen; Xian-He Bu; Acta Crystallographica Section E 58 (2002) m454–m456; doi:10.1107/S160053680201293X

data_2201683
_publ_section_title
;
 [1,4-Bis(pyridyl-2-ylmethyl)-1,4-diazacycloheptane]chlorocobalt(II)
 perchlorate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m454
_journal_page_last               m456
_journal_paper_doi               10.1107/S160053680201293X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Co Cl (C17 H22 N4)] (Cl O4)'
_chemical_formula_moiety         'C17 H22 Cl2 Co N4 O4'
_chemical_formula_sum            'C17 H22 Cl2 Co N4 O4'
_chemical_formula_weight         476.22
_chemical_name_systematic
; [1,4-Bis(pyridyl-2-ylmethyl)-1,4-diazacycloheptane]chlorocobalt(II)
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'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.731(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.286(4)
_cell_length_b                   7.300(2)
_cell_length_c                   22.573(7)
_cell_measurement_reflns_used    8012
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.67
_cell_volume                     2014.4(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XP (Bruker, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 46.68
_diffrn_measured_fraction_theta_max 25.01
_diffrn_measurement_device       'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8055
_diffrn_reflns_theta_full        46.68
_diffrn_reflns_theta_max         25.01
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  0.8028
_exptl_absorpt_correction_T_min  0.7245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'[SAINT (Bruker 1998) and SADABS (Sheldrick, 1997)]'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.514
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3555
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0188P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                1824
_reflns_number_total             3555
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            ww6033.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_cell_volume        2014.5(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201683
_cod_database_fobs_code          2201683