Acetato(aqua){6,6'-dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}cobalt(III) methanol disolvate
Assey, Gervas; Butcher, Ray J.; Gultneh, Yilma; Acta Crystallographica Section E 68 (2012) m962–m963; doi:10.1107/S1600536812027687

data_2235526
_publ_section_title
;
 Acetato(aqua){6,6'-dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}cobalt(III)
 methanol disolvate
;
_journal_coeditor_code           JJ2140
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m962
_journal_page_last               m963
_journal_paper_doi               10.1107/S1600536812027687
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Co (C18 H18 N2 O4) (C2 H3 O2) (H2 O)], 2C H4 O'
_chemical_formula_moiety         'C20 H23 Co N2 O7, 2(C H4 O)'
_chemical_formula_sum            'C22 H31 Co N2 O9'
_chemical_formula_weight         526.42
_chemical_name_systematic
;
Acetato(aqua){6,6'-dimethoxy-2,2'-[ethane-1,2-
diylbis(nitrilomethanylylidene)]diphenolato}cobalt(III)
methanol disolvate
;
_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                 90.716(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6306(3)
_cell_length_b                   13.4129(5)
_cell_length_c                   17.9746(7)
_cell_measurement_reflns_used    8159
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      32.6375
_cell_measurement_theta_min      4.6148
_cell_volume                     2321.67(14)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_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      115(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with a Ruby (Gemini Mo) detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16513
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.73
_diffrn_reflns_theta_min         4.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         7669
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                5549
_reflns_number_total             7669
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jj2140.cif
_cod_data_source_block           I
_cod_original_cell_volume        2321.67(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235526
_cod_database_fobs_code          2235526