(Î·5-Cyclopentadienyl)(Îº3 -hydrotris(pyrazolyl)borate)cobalt(ii)â€”the first high-spin cobalt organometallic complexElectronic supplementary information (ESI) available: full characterisation data for all compounds. See http://www.rsc.org/suppdata/cc/b1/b105661c/
Brunker, Tim J.; Barlow, Stephen; Oâ€™Hare, Dermot; Chemical Communications  (2001) 2052–; doi:10.1039/b105661c

data_7114865
_publ_section_title
;
 (\^I&#x00B7;5-Cyclopentadienyl)(\^I&#x00BA;3
 -hydrotris(pyrazolyl)borate)cobalt(ii)\^a&#x20AC;&#x201D;the first
 high-spin cobalt organometallic complexElectronic supplementary
 information (ESI) available: full characterisation data for all
 compounds. See http://www.rsc.org/suppdata/cc/b1/b105661c/
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              2052
_journal_paper_doi               10.1039/b105661c
_journal_year                    2001
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C14 H15 B1 Co1 N6'
_chemical_formula_structural     'C15 H15 N6 B1 CO1'
_chemical_formula_sum            'C14 H15 B Co N6'
_chemical_formula_weight         337.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2n 2ac'
_symmetry_space_group_name_H-M   'P c m n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2001-03-02T15:35:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1066(3)
_cell_length_b                   10.3543(3)
_cell_length_c                   17.9336(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     1505.31(9)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3120
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         5.16
_exptl_absorpt_coefficient_mu    1.144
_exptl_crystal_colour            yellow/green
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0083(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+0.9335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                1516
_reflns_number_total             1791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105661c.txt
_cod_data_source_block           tjb396
_cod_original_formula_sum        'C14 H15 B1 Co1 N6'
_cod_database_code               7114865