Bis[1-(1-adamantyliminomethyl)-2-naphtholato-κ^2^<i>N</i>,<i>O</i>]cobalt(II)
Franco, Jimmy U.; Olmstead, Marilyn M.; Hammons, Justin C.; Acta Crystallographica Section E 64 (2008) m1223–; doi:10.1107/S1600536808027475

data_2219581
_publ_section_title
Bis[1-(1-adamantyliminomethyl)-2-naphtholato-\k^2^<i>N</i>,<i>O</i>]cobalt(II)
_journal_coeditor_code           GK2163
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1223
_journal_paper_doi               10.1107/S1600536808027475
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C21 H22 N O)2]'
_chemical_formula_moiety         'C42 H44 Co N2 O2'
_chemical_formula_sum            'C42 H44 Co N2 O2'
_chemical_formula_weight         667.72
_chemical_name_systematic
;
Bis[1-(1-adamantyliminomethyl)-2-naphtholato-
\k^2^<i>N</i>,<i>O</i>]cobalt(II)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.938(2)
_cell_angle_beta                 71.219(2)
_cell_angle_gamma                68.473(2)
_cell_formula_units_Z            4
_cell_length_a                   13.9055(5)
_cell_length_b                   14.3576(5)
_cell_length_c                   19.5899(6)
_cell_measurement_reflns_used    5583
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.82
_cell_volume                     3330.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42959
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         15246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+1.0354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                11999
_reflns_number_total             15246
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2163.cif
_cod_data_source_block           I
_cod_database_code               2219581
_cod_database_fobs_code          2219581