Di-μ~2~-acetato-diacetato-bis{μ~2~-3,3',5,5'-tetramethoxy-2,2-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}tricobalt(II,III) dichloromethane disolvate
Assey, Gervas E.; Butcher, Ray J.; Gultneh, Yilma; Acta Crystallographica Section E 67 (2011) m303–m304; doi:10.1107/S1600536811003783

data_2229430
_publ_section_title
;
 Di-\m~2~-acetato-diacetato-bis{\m~2~-3,3',5,5'-tetramethoxy-2,2-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}tricobalt(II,III)
 dichloromethane disolvate
;
_journal_coeditor_code           JJ2072
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m303
_journal_page_last               m304
_journal_paper_doi               10.1107/S1600536811003783
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co3 (C2 H3 O2)4 (C20 H22 N2 O6)2], 2C H2 Cl2'
_chemical_formula_moiety         'C48 H56 Co3 N4 O20, 2(C H2 Cl2)'
_chemical_formula_sum            'C50 H60 Cl4 Co3 N4 O20'
_chemical_formula_weight         1355.61
_chemical_name_systematic
;
Di-\m~2~-acetato-diacetato-bis{\m~2~-3,3',5,5'-tetramethoxy-2,2-[ethane-1,2-
diylbis(nitrilomethylidyne)]diphenolato}tricobalt(II,III) dichloromethane
disolvate
;
_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'
_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                 112.724(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.9235(9)
_cell_length_b                   13.4407(8)
_cell_length_c                   16.0019(11)
_cell_measurement_reflns_used    4463
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      73.9172
_cell_measurement_theta_min      4.4249
_cell_volume                     2762.2(3)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_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      110(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with a Ruby (Gemini Cu) detector
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10708
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         74.21
_diffrn_reflns_theta_min         4.45
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    9.447
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick needle'
_exptl_crystal_F_000             1394
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.109
_refine_diff_density_min         -1.664
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0832
_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^)+(0.1718P)^2^+2.5393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2331
_refine_ls_wR_factor_ref         0.2510
_reflns_number_gt                3777
_reflns_number_total             5306
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jj2072.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229430
_cod_database_fobs_code          2229430