Tris(2-{[2-(4-methoxyphenyl)ethyl]iminomethyl}phenolato-κ^2^<i>N</i>,<i>O</i>^1^)cobalt(III)
Ourari, Ali; Ouennoughi, Yasmina; Bouacida, Sofiane; Acta Crystallographica Section E 68 (2012) m803–m804; doi:10.1107/S1600536812023033

data_2234910
_publ_section_title
;
 Tris(2-{[2-(4-methoxyphenyl)ethyl]iminomethyl}phenolato-\k^2^<i>N</i>,<i>O</i>^1^)cobalt(III)
;
_journal_coeditor_code           BQ2360
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m803
_journal_page_last               m804
_journal_paper_doi               10.1107/S1600536812023033
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C16 H16 N O2)3]'
_chemical_formula_moiety         'C48 H48 Co N3 O6'
_chemical_formula_sum            'C48 H48 Co N3 O6'
_chemical_formula_weight         821.82
_chemical_name_systematic
;
Tris(2-{[2-(4-methoxyphenyl)ethyl]iminomethyl}phenolato-
\k^2^<i>N</i>,<i>O</i>^1^)cobalt(III)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.9798(5)
_cell_length_b                   19.2968(6)
_cell_length_c                   27.4387(9)
_cell_measurement_reflns_used    8141
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.47
_cell_volume                     8461.0(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg & Berndt, 2001)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39521
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2002)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.097
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         9652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+5.3662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                6226
_reflns_number_total             9652
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2360.cif
_cod_data_source_block           I
_cod_database_code               2234910
_cod_database_fobs_code          2234910