Azido(benzoylacetonato-κ^2^<i>O</i>,<i>O</i>')[1-phenyl-3-(2-pyridylmethylimino)but-1-en-1-olato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>]cobalt(III)
Datta, Amitabha; Sie, Ming-Han; Huang, Jui-Hsien; Lee, Hon Man; Acta Crystallographica Section E 66 (2010) m248–; doi:10.1107/S1600536810003338

data_2225346
_publ_section_title
Azido(benzoylacetonato-\k^2^<i>O</i>,<i>O</i>')[1-phenyl-3-(2-pyridylmethylimino)but-1-en-1-olato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>]cobalt(III)
_journal_coeditor_code           PV2252
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m248
_journal_paper_doi               10.1107/S1600536810003338
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C16 H15 N2 O) (C10 H9 O2) (N3)]'
_chemical_formula_moiety         'C26 H24 Co N5 O3'
_chemical_formula_sum            'C26 H24 Co N5 O3'
_chemical_formula_weight         513.43
_chemical_name_systematic
;Azido(benzoylacetonato-\k^2^<i>O</i>,<i>O</i>')[1-phenyl-3-(2-
pyridylmethylimino)but-1-en-1-olato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>]cobalt(III)
;
_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                 102.752(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.029(3)
_cell_length_b                   14.386(3)
_cell_length_c                   12.423(3)
_cell_measurement_reflns_used    715
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.8
_cell_measurement_theta_min      2.2
_cell_volume                     2445.4(9)
_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  'DIAMOND (Brandenburg, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1431
_diffrn_reflns_av_sigmaI/netI    0.1097
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29548
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.8087
_exptl_absorpt_correction_T_min  0.7088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.291
_refine_ls_extinction_coef       0.0029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5064
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.1596
_refine_ls_R_factor_gt           0.0559
_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^)+(0.0651P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                2004
_reflns_number_total             5064
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2252.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225346
_cod_database_fobs_code          2225346