Bis{2-[2-(hydroxymethyl)phenyliminomethyl]phenolato}cobalt(III) nitrate monohydrate
Muto, Masahiro; Nakagawa, Natsumi; Koikawa, Masayuki; Tokii, Tadashi; Acta Crystallographica Section E 63 (2007) m64–m66; doi:10.1107/S1600536806050938

data_2211986
_publ_section_title
;
 Bis{2-[2-(hydroxymethyl)phenyliminomethyl]phenolato}cobalt(III)
 nitrate monohydrate
;
_journal_coeditor_code           YA2034
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m64
_journal_page_last               m66
_journal_paper_doi               10.1107/S1600536806050938
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C14 H12 N O2)2] N O3, H2 O'
_chemical_formula_moiety         'C28 H24 Co N2 O4 +, N O3 -, H2 O'
_chemical_formula_sum            'C28 H26 Co N3 O8'
_chemical_formula_weight         591.46
_chemical_name_systematic
;
Bis{2-[2-(hydroxymethyl)phenyliminomethyl]phenolato}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'
_cell_angle_alpha                115.68(2)
_cell_angle_beta                 97.30(2)
_cell_angle_gamma                106.18(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5409(18)
_cell_length_b                   12.257(3)
_cell_length_c                   13.477(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    303.1
_cell_measurement_theta_max      11.4
_cell_measurement_theta_min      10.2
_cell_volume                     1307.0(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1991)
;
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2006)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Version 1.076; Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-5S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6286
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        18.76
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.71
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             612.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.31
_refine_ls_extinction_coef       0.0079(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6009
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.04P)^2^+0.3547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.096
_reflns_number_gt                4269
_reflns_number_total             6009
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya2034.cif
_cod_data_source_block           I
_cod_database_code               2211986
_cod_database_fobs_code          2211986