Bis(2-{[2-(2-hydroxybenzylamino)ethyl]aminomethyl}phenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>^1^)cobalt(III) nitrate monohydrate
Sow, Mouhamadou Moustapha; Diouf, Ousmane; Thiam, Ibrahima Elhadj; Gaye, Mohamed; Retailleau, Pascal; Acta Crystallographica Section E 68 (2012) m121–m122; doi:10.1107/S1600536811055851

data_2233363
_publ_section_title
;
 Bis(2-{[2-(2-hydroxybenzylamino)ethyl]aminomethyl}phenolato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>^1^)cobalt(III)
 nitrate monohydrate
;
_journal_coeditor_code           BH2406
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m121
_journal_page_last               m122
_journal_paper_doi               10.1107/S1600536811055851
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C16 H19 N2 O2)2] N O3, H2 O'
_chemical_formula_moiety         'C32 H38 Co N4 O4 +, N O3 -, H2 O'
_chemical_formula_sum            'C32 H40 Co N5 O8'
_chemical_formula_weight         681.62
_chemical_name_systematic
;
Bis(2-{[2-(2-hydroxybenzylamino)ethyl]aminomethyl}phenolato-
\k^3^<i>N</i>,<i>N</i>',<i>O</i>^1^)cobalt(III) nitrate monohydrate
;
_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           SHELXL97
_cell_angle_alpha                106.680(2)
_cell_angle_beta                 99.950(3)
_cell_angle_gamma                109.720(2)
_cell_formula_units_Z            1
_cell_length_a                   8.989(3)
_cell_length_b                   9.032(3)
_cell_length_c                   10.621(4)
_cell_measurement_reflns_used    2525
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      0.407
_cell_volume                     742.0(4)
_computing_cell_refinement
'COLLECT (Nonius, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection
'COLLECT (Nonius, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor 1997)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and CRYSTALBUILDER (Welter, 2006)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16124
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'parallelepipedic stick'
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.481
_refine_ls_extinction_coef       0.058(9)
_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   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2689
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0583P)^2^+0.3846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                2303
_reflns_number_total             2694
_reflns_threshold_expression     I>2\sigma(I)
_cod_data_source_file            bh2406.cif
_cod_data_source_block           I
_cod_database_code               2233363
_cod_database_fobs_code          2233363