(Naphthalene-2,3-diolato-κ^2^<i>O</i>,<i>O</i>')[tris(pyridin-2-ylmethyl)amine-κ^4^<i>N</i>]cobalt(III) tetraphenylborate acetone monosolvate hemihydrate
Yu, Fan; Acta Crystallographica Section E 68 (2012) m1248–; doi:10.1107/S1600536812035210

data_2236330
_publ_section_title
;
 (Naphthalene-2,3-diolato-\k^2^<i>O</i>,<i>O</i>')[tris(pyridin-2-ylmethyl)amine-\k^4^<i>N</i>]cobalt(III)
 tetraphenylborate acetone monosolvate hemihydrate
;
_journal_coeditor_code           HP2037
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1248
_journal_paper_doi               10.1107/S1600536812035210
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Co (C10 H6 O2) (C18 H18 N4)] (C24 H20 B), C3 H6 O, 0.5H2 O'
_chemical_formula_moiety
'C28 H24 Co1 N4 O2 + C24 H20 B -, C3 H6 O, 0.5H2 O'
_chemical_formula_sum            'C55 H51 B Co N4 O3.5'
_chemical_formula_weight         893.74
_chemical_name_systematic
;
(Naphthalene-2,3-diolato-\k^2^<i>O</i>,<i>O</i>')[tris(pyridin-2-
ylmethyl)amine-\k^4^<i>N</i>]cobalt(III) tetraphenylborate
acetone monosolvate hemihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.4490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2841(2)
_cell_length_b                   12.2151(2)
_cell_length_c                   21.7618(3)
_cell_measurement_reflns_used    8994
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.918
_cell_measurement_theta_min      0.903
_cell_volume                     4580.66(11)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Oxford Gemini S Ultra'
_diffrn_measurement_method       '\w scans'
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38795
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.275
_refine_diff_density_min         -0.684
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                6220
_reflns_number_total             8732
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hp2037.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C55 H51 B1 Co1 N4 O3.5'
_cod_database_code               2236330
_cod_database_fobs_code          2236330