Aquacyanido{6,6'-dimethoxy-2,2'-[1,2-phenylenebis(nitrilomethanylylidene)]diphenolato}cobalt(III) acetonitrile hemisolvate
Lin, Yang; Hou, Guang-Feng; Li, Guang-Ming; Yan, Peng-Fei; Acta Crystallographica Section E 68 (2012) m61–; doi:10.1107/S160053681105330X

data_2233325
_publ_section_title
;
 Aquacyanido{6,6'-dimethoxy-2,2'-[1,2-phenylenebis(nitrilomethanylylidene)]diphenolato}cobalt(III)
 acetonitrile hemisolvate
;
_journal_coeditor_code           XU5401
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m61
_journal_paper_doi               10.1107/S160053681105330X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (C22 H18 N2 O4) (C N) (H2 O)], 0.5C2 H3 N'
_chemical_formula_moiety         'C23 H20 Co N3 O5, 0.5(C2 H3 N)'
_chemical_formula_sum            'C24 H21.5 Co N3.5 O5'
_chemical_formula_weight         497.95
_chemical_name_systematic
;
Aquacyanido{6,6'-dimethoxy-2,2'-[1,2-
phenylenebis(nitrilomethanylylidene)]diphenolato}cobalt(III)
acetonitrile hemisolvate
;
_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           SHELXL-97
_cell_angle_alpha                112.10(3)
_cell_angle_beta                 102.30(3)
_cell_angle_gamma                97.85(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6487(17)
_cell_length_b                   11.689(2)
_cell_length_c                   12.229(2)
_cell_measurement_reflns_used    8343
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.16
_cell_volume                     1086.6(5)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scan'
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10646
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  0.8781
_exptl_absorpt_correction_T_min  0.8313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.888
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4911
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0494
_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^)+(0.1004P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                3570
_reflns_number_total             4911
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5401.cif
_cod_data_source_block           I
_cod_database_code               2233325
_cod_database_fobs_code          2233325