Di-μ~2~-acetato-bis{μ~2~-1,1'-[propane-1,3-diylbis(nitrilomethylidyne)]di-2-naphtholato}tricobalt(II)
Yun-Peng Diao; Shan-Shan Huang; Hou-Li Zhang; Sa Deng; Ke-Xin Liu; Acta Crystallographica Section E 63 (2007) m1694–m1694; doi:10.1107/S160053680702497X

data_2213706
_publ_section_title
Di-\m~2~-acetato-bis{\m~2~-1,1'-[propane-1,3-diylbis(nitrilomethylidyne)]di-2-naphtholato}tricobalt(II)
_journal_coeditor_code           BT2376
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1694
_journal_page_last               m1694
_journal_paper_doi               10.1107/S160053680702497X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co3 (C25 H20 N2 O2)2 (C2 H3 O2)2]'
_chemical_formula_moiety         'C54 H46 Co3 N4 O8'
_chemical_formula_sum            'C54 H46 Co3 N4 O8'
_chemical_formula_weight         1055.74
_chemical_name_systematic
;
Di-\m~2~-acetato-bis{\m~2~-1,1'-[propane-1,3-diylbis(nitrilomethylidyne)]di-
2-naphtholato}tricobalt(II)
;
_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                 90.61(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.770(3)
_cell_length_b                   11.765(4)
_cell_length_c                   16.137(3)
_cell_measurement_reflns_used    2321
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.2
_cell_volume                     2234.4(10)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7988
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  0.7068
_exptl_absorpt_correction_T_min  0.6724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1086
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         3927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0348P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0834
_reflns_number_gt                2604
_reflns_number_total             3927
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2376.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213706
_cod_database_fobs_code          2213706