[2-(2-{Bis[2-(1<i>H</i>-imidazol-2-ylmethyleneamino)ethyl]amino}ethyliminomethyl)imidazolido]cobalt(III) bis(tetrafluoridoborate) monohydrate
Atria, Ana María; Corsini, Gino; Talamilla, Arlyn; Garland, Maria Teresa; Baggio, Ricardo; Acta Crystallographica Section C 64 (2008) m387–m389; doi:10.1107/S0108270108033714

data_2016856
_publ_section_title
;[2-(2-{Bis[2-(1<i>H</i>-imidazol-2-ylmethyleneamino)ethyl]amino}ethyliminomethyl)imidazolido]cobalt(III)
 bis(tetrafluoridoborate) monohydrate
;
_journal_coeditor_code           FG3063
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m387
_journal_page_last               m389
_journal_paper_doi               10.1107/S0108270108033714
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C18 H23 N10)] (B F4)2, H2 O'
_chemical_formula_moiety         'C18 H23 Co N10 2+, 2(B F4 -), H2 O'
_chemical_formula_sum            'C18 H25 B2 Co F8 N10 O'
_chemical_formula_weight         630.03
_chemical_name_systematic
;
[2-(2-{Bis[2-(1H-imidazol-2-
ylmethyleneamino)ethyl]amino}ethyliminomethyl)imidazolido]cobalt(III)
bis(tetrafluoridoborate) monohydrate
;
_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'
_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                 93.843(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1704(9)
_cell_length_b                   18.2328(19)
_cell_length_c                   15.3594(15)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      2.06
_cell_volume                     2562.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008), PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_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  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21379
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-NT; Bruker, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.421
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0662
_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^)+(0.1166P)^2^+0.6005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.1942
_reflns_number_gt                3528
_reflns_number_total             5778
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3063.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2016856
_cod_database_fobs_code          2016856