Chloro[hydridotris(3-<i>tert</i>-butyl-5-methylpyrazolyl)borato]cobalt(II)
Gregory M. Ferrence; Adam D. Beitelman; Acta Crystallographica Section E 63 (2007) m153–m155; doi:10.1107/S1600536806048914

data_2211896
_publ_section_title
;
 Chloro[hydridotris(3-<i>tert</i>-butyl-5-methylpyrazolyl)borato]cobalt(II)
;
_journal_coeditor_code           NG2128
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m153
_journal_page_last               m155
_journal_paper_doi               10.1107/S1600536806048914
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C24 H40 B1 N6) Cl]'
_chemical_formula_moiety         'C24 H40 B1 Cl1 Co1 N6'
_chemical_formula_sum            'C24 H40 B Cl Co N6'
_chemical_formula_weight         517.81
_chemical_name_systematic
;
Chloro[hydridotris(3-tert-butyl-5-methylpyrazolyl)borato]cobalt(II)
;
_space_group_IT_number           40
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_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                   16.429(2)
_cell_length_b                   16.035(2)
_cell_length_c                   10.6255(14)
_cell_measurement_reflns_used    3253
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.977
_cell_measurement_theta_min      2.2995
_cell_volume                     2799.2(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6423
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         2.3
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.9372
_exptl_absorpt_correction_T_min  0.6601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.211
_refine_ls_abs_structure_details 'Flack (1983), 1228 Friedel pairs'
_refine_ls_abs_structure_Flack   0.004(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2791
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0311P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.07
_reflns_number_gt                2594
_reflns_number_total             2791
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2128.cif
_cod_data_source_block           I
_cod_original_cell_volume        2799.1(6)
_cod_database_code               2211896
_cod_database_fobs_code          2211896