{6,6'-Diethoxy-2,2'-[2,2-dimethylpropane-1,3-diylbis(nitrilomethylidyne)]diphenolato}(2-ethoxy-6-formylphenolato)cobalt(III)–ethanol–water (1/1/1)
Kia, Reza; Kargar, Hadi; Zare, Karim; Khan, Islam Ullah; Acta Crystallographica Section E 66 (2010) m366–m367; doi:10.1107/S1600536810007622

data_2225603
_publ_section_title
;
 {6,6'-Diethoxy-2,2'-[2,2-dimethylpropane-1,3-diylbis(nitrilomethylidyne)]diphenolato}(2-ethoxy-6-formylphenolato)cobalt(III)--ethanol--water
 (1/1/1)
;
_journal_coeditor_code           JH2132
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m366
_journal_page_last               m367
_journal_paper_doi               10.1107/S1600536810007622
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Co (C23 H28 N2 O4) (C9 H9 O3)], C2 H6 O, H2 O'
_chemical_formula_moiety         'C32 H37 Co N2 O7, C2 H6 O, H2 O'
_chemical_formula_sum            'C34 H45 Co N2 O9'
_chemical_formula_weight         684.65
_chemical_name_systematic
'{6,6'-Diethoxy-2,2'-[2,2-dimethylpropane-1,3-diylbis(nitrilomethylidyne)]diphenolato}(2-ethoxy-6-formylphenolato)cobalt(III)--ethanol--water (1/1/1)'
_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                 106.491(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2827(17)
_cell_length_b                   14.0158(17)
_cell_length_c                   19.602(2)
_cell_measurement_reflns_used    6054
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.78
_cell_measurement_theta_min      2.61
_cell_volume                     3499.1(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w 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  0.1151
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            69893
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.9228
_exptl_absorpt_correction_T_min  0.8037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6159
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0534P)^2^+2.3725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                3652
_reflns_number_total             6159
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2132.cif
_cod_data_source_block           I
_cod_original_cell_volume        3499.1(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225603
_cod_database_fobs_code          2225603