Cocrystal of (2-guanidinobenzimidazole-κ^2^<i>N</i>,<i>N</i>')[hydridotris(3,5-methylphenylpyrazolyl)borato-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']cobalt(II) perchlorate and (2-guanidinobenzimidazolato-κ^2^<i>N</i>,<i>N</i>')[hydridotris(3,5-methylphenylpyrazolyl)borato-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']cobalt(II) methanol solvate monohydrate
He, Hong-Shan; Acta Crystallographica Section E 63 (2007) m1573–m1575; doi:10.1107/S1600536807020752

data_2213897
_publ_section_title
;Cocrystal of
 (2-guanidinobenzimidazole-\k^2^<i>N</i>,<i>N</i>')[hydridotris(3,5-methylphenylpyrazolyl)borato-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']cobalt(II)
 perchlorate and
 (2-guanidinobenzimidazolato-\k^2^<i>N</i>,<i>N</i>')[hydridotris(3,5-methylphenylpyrazolyl)borato-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']cobalt(II)
 methanol solvate monohydrate
;
_journal_coeditor_code           LX2001
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1573
_journal_page_last               m1575
_journal_paper_doi               10.1107/S1600536807020752
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
;
{[Co (C8 H9 N5) (C30 H28 B N6)] Cl O4} ,
[Co (C8 H9 N5) (C30 H27 B N6)] , C H4 O , H2 O
;
_chemical_formula_moiety
'C38 H37 B Co N11 + , Cl O4 - , C38 H36 B Co N11 , C H4 O , O H2'
_chemical_formula_sum            'C77 H79 B2 Cl Co2 N22 O6'
_chemical_formula_weight         1583.55
_chemical_name_systematic
;
{(2-guanidinobenzimidazole-\k^2^<i>N</i>,<i>N</i>')[hydridotris(3,5-
methylphenylpyrazolyl)borato-\k^3^N,N',N'']}cobalt(II)
perchlorate--{(2-guanidinobenzimidazolato-\k^2^N,N')[hydridotris(3,5-
methylphenylpyrazolyl)borato-\k^3^N,N',N'']cobalt(II)} methanol solvate
monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                106.31(3)
_cell_angle_beta                 99.30(3)
_cell_angle_gamma                103.14(3)
_cell_formula_units_Z            2
_cell_length_a                   12.208(2)
_cell_length_b                   17.727(4)
_cell_length_c                   20.295(4)
_cell_measurement_reflns_used    20452
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      1.83
_cell_volume                     3983.7(18)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker 1K 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  0.0812
_diffrn_reflns_av_sigmaI/netI    0.0878
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56246
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.9039
_exptl_absorpt_correction_T_min  0.8606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.624
_refine_ls_extinction_coef       0.0017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         14765
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0617
_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^)+(0.0911P)^2^+2.0877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1975
_reflns_number_gt                7850
_reflns_number_total             14765
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2001.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_sg_symbol_Hall     -p_1
_cod_database_code               2213897
_cod_database_fobs_code          2213897