{6,6'-Dimethoxy-2,2'-[naphthalene-2,3-diylbis(nitrilomethylidyne)]diphenolato}thiocyanatocobalt(III) diethyl ether dichloromethane solvate
Yu, Zhong; Kuroda-Sowa, Takayoshi; Nabei, Atsuhiro; Maekawa, Masahiko; Okubo, Takashi; Acta Crystallographica Section E 65 (2009) m257–m258; doi:10.1107/S1600536809000841

data_2221115
_publ_section_title
;{6,6'-Dimethoxy-2,2'-[naphthalene-2,3-diylbis(nitrilomethylidyne)]diphenolato}thiocyanatocobalt(III)
 diethyl ether dichloromethane solvate
;
_journal_coeditor_code           IS2372
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m257
_journal_page_last               m258
_journal_paper_doi               10.1107/S1600536809000841
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Co (C26 H20 N2 O4) (N C S)], C4 H10 O, C H2 Cl2'
_chemical_formula_moiety         'C27 H20 Co N3 O4 S, C4 H10 O, C H2 Cl2'
_chemical_formula_sum            'C32 H32 Cl2 Co N3 O5 S'
_chemical_formula_weight         700.52
_chemical_name_systematic
;
{6,6'-Dimethoxy-2,2'-[naphthalene-2,3-
diylbis(nitrilomethylidyne)]diphenolato}thiocyanatocobalt(III) diethyl ether
dichloromethane solvate
;
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.462(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.1935(9)
_cell_length_b                   13.3640(11)
_cell_length_c                   25.910(3)
_cell_measurement_reflns_used    8164
_cell_measurement_temperature    120.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3180.4(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2007)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2007'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24340
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1448.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7241
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0406P)^2^+5.4074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                6234
_reflns_number_total             7241
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            is2372.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C32 H32 Cl2 Co N3 O5 S '
_cod_database_code               2221115
_cod_database_fobs_code          2221115