Tris[2-ethoxy-6-(methyliminomethyl)phenolato-κ^2^<i>N</i>,<i>O</i>^1^]cobalt(III) monohydrate
Huang, Yin Dan; Zhang, Shu-Hua; Qin, Jiang Ke; Chen, Fu Li; Acta Crystallographica Section E 66 (2010) m1399–; doi:10.1107/S1600536810040043

data_2227249
_publ_section_title
;
 Tris[2-ethoxy-6-(methyliminomethyl)phenolato-\k^2^<i>N</i>,<i>O</i>^1^]cobalt(III)
 monohydrate
;
_journal_coeditor_code           BT5367
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1399
_journal_paper_doi               10.1107/S1600536810040043
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C10 H12 N O2)3], H2 O'
_chemical_formula_moiety         'C30 H36 Co N3 O6, H2 O'
_chemical_formula_sum            'C30 H38 Co N3 O7'
_chemical_formula_weight         611.56
_chemical_name_systematic
;
Tris[2-ethoxy-6-(methyliminomethyl)phenolato-
\k^2^<i>N</i>,<i>O</i>^1^]cobalt(III) monohydrate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.857(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.022(5)
_cell_length_b                   16.969(6)
_cell_length_c                   14.233(5)
_cell_measurement_reflns_used    7434
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.79
_cell_volume                     2994.1(18)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21931
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5317
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0481P)^2^+0.9938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                3929
_reflns_number_total             5317
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5367.cif
_cod_data_source_block           I
_cod_original_cell_volume        2994.1(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2227249
_cod_database_fobs_code          2227249