Dichloridobis[2-(2-chloroethyl)-1,2,3,4-tetrahydropyrazino[1,2-<i>a</i>]benzimidazole-κ<i>N</i>]cobalt(II)
Zhang, Zhong; Zhao, Yao; Geng, Zhi-Rong; Wang, Zhi-Lin; Acta Crystallographica Section E 64 (2008) m942–m943; doi:10.1107/S1600536808018011

data_2218778
_publ_section_title
Dichloridobis[2-(2-chloroethyl)-1,2,3,4-tetrahydropyrazino[1,2-<i>a</i>]benzimidazole-\k<i>N</i>]cobalt(II)
_journal_coeditor_code           OM2235
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m942
_journal_page_last               m943
_journal_paper_doi               10.1107/S1600536808018011
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co Cl2 (C12 H14 Cl N3)2]'
_chemical_formula_moiety         'C24 H28 Cl4 Co N6'
_chemical_formula_sum            'C24 H28 Cl4 Co N6'
_chemical_formula_weight         601.25
_chemical_name_systematic
;
dichloridobis[2-(2-chloroethyl)-1,2,3,4-
tetrahydropyrazino[1,2-<i>a</i>]benzimidazole-\k<i>N</i>]cobalt(II)
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5706(8)
_cell_length_b                   9.5706(8)
_cell_length_c                   29.911(4)
_cell_measurement_reflns_used    835
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.91
_cell_measurement_theta_min      2.53
_cell_volume                     2739.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 1998) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            14573
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.798
_refine_ls_abs_structure_details 'Flack (1983), 1274 Friedel pairs'
_refine_ls_abs_structure_Flack   0.07(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2703
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0877P)^2^+1.82P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                2219
_reflns_number_total             2703
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2235.cif
_cod_data_source_block           I
_cod_database_code               2218778
_cod_database_fobs_code          2218778