(2-Acetylphenolato)(2-{1-[2-(morpholin-4-yl)ethylimino]ethyl}phenolato)(thiocyanato-κ<i>N</i>)cobalt(III)
Wang, Chen-Yi; Acta Crystallographica Section E 67 (2011) m1008–; doi:10.1107/S1600536811025116

data_2230684
_publ_section_title
;
 (2-Acetylphenolato)(2-{1-[2-(morpholin-4-yl)ethylimino]ethyl}phenolato)(thiocyanato-\k<i>N</i>)cobalt(III)
;
_journal_coeditor_code           HB5932
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1008
_journal_paper_doi               10.1107/S1600536811025116
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C14 H19 N2 O2) (C8 H7 O2) (N C S)]'
_chemical_formula_moiety         'C23 H26 Co N3 O4 S'
_chemical_formula_sum            'C23 H26 Co N3 O4 S'
_chemical_formula_weight         499.46
_chemical_name_systematic
;
(2-Acetylphenolato)(2-{1-[2-(morpholin-4-
yl)ethylimino]ethyl}phenolato)(thiocyanato-\k<i>N</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                 102.687(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.145(2)
_cell_length_b                   15.801(2)
_cell_length_c                   17.702(3)
_cell_measurement_reflns_used    2215
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.53
_cell_measurement_theta_min      2.51
_cell_volume                     2222.6(7)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13159
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+0.1364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                2764
_reflns_number_total             4588
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5932.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230684
_cod_database_fobs_code          2230684