(2-Hydroxybenzoato-κ<i>O</i>^1^)[tris(1-methylbenzimidazol-2-ylmethyl-κ<i>N</i>^3^)amine-κ<i>N</i>]cobalt(II) perchlorate dimethylformamide sesquisolvate
Fan, Xuyang; Huang, Xingcai; Wang, Kaitong; Sun, Tao; Wu, Huilu; Acta Crystallographica Section E 64 (2008) m1455–; doi:10.1107/S1600536808033758

data_2219931
_publ_section_title
;(2-Hydroxybenzoato-\k<i>O</i>^1^)[tris(1-methylbenzimidazol-2-ylmethyl-\k<i>N</i>^3^)amine-\k<i>N</i>]cobalt(II)
 perchlorate dimethylformamide sesquisolvate
;
_journal_coeditor_code           LH2710
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1455
_journal_paper_doi               10.1107/S1600536808033758
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Co (C7 H5 O3) (C27 H27 N7)] Cl O4, 1.5C3 H7 N O'
_chemical_formula_moiety         'C34 H32 Co N7 O3 +, Cl O4 -, 1.5(C3 H7 N O)'
_chemical_formula_sum            'C38.5 H42.5 Cl Co N8.5 O8.5'
_chemical_formula_weight         854.69
_chemical_name_systematic
;
(2-Hydroxybenzoato-\kO^1^)[tris(1-methylbenzimidazol-2-ylmethyl-\kN^3^)amine-
\kN]cobalt(II) perchlorate dimethylformamide sesquisolvate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.9130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.7516(5)
_cell_length_b                   11.4051(2)
_cell_length_c                   25.0827(5)
_cell_measurement_reflns_used    8867
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     7738.1(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku/MSC, 2004)'
_computing_data_collection       'RAPID-AUTO (Rigaku/MSC, 2004)'
_computing_data_reduction        'RAPID-AUTO (Rigaku/MSC, 2004)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-Axis Spider'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            36824
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.8881
_exptl_absorpt_correction_T_min  0.8230
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3560
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.690
_refine_ls_extinction_coef       0.00040(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         8867
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.068P)^2^+9.5996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                6936
_reflns_number_total             8867
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2710.cif
_cod_data_source_block           I
_cod_original_cell_volume        7738.1(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C38.50 H42.50 Cl Co N8.50 O8.50'
_cod_database_code               2219931
_cod_database_fobs_code          2219931