Monomeric Square-Planar Cobalt(II) Acetylacetonate: Mystery or Mistake?
Volodimir D. Vreshch; Jen-Hsien Yang; Haitao Zhang; Alexander S. Filatov; Evgeny V. Dikarev; Inorganic Chemistry 49 (2010) 8430–8434; doi:10.1021/ic100963r

data_4316510
_publ_contact_author_address
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 Department of Chemistry
 University at Albany, SUNY
 1400 Washington Avenue
 Albany, NY 12222
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_publ_contact_author_email       dikarev@albany.edu
_publ_contact_author_fax         (518)4423462
_publ_contact_author_name        'Evgeny V. Dikarev'
_publ_contact_author_phone       (518)4424401
_publ_section_title
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 Monomeric Square-Planar Cobalt(II) Acetylacetonate: Mystery or Mistake?
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8430
_journal_page_last               8434
_journal_paper_doi               10.1021/ic100963r
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C40 H56 Co4 O16'
_chemical_formula_sum            'C40 H56 Co4 O16'
_chemical_formula_weight         1028.57
_chemical_name_systematic
;
 (2,4-Pentanedionato) cobalt(ii)
;
_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
_cell_angle_alpha                87.018(2)
_cell_angle_beta                 89.937(2)
_cell_angle_gamma                81.686(2)
_cell_formula_units_Z            1
_cell_length_a                   8.4866(8)
_cell_length_b                   10.1743(10)
_cell_length_c                   13.5665(13)
_cell_measurement_reflns_used    5220
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.43
_cell_volume                     1157.50(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.30\% \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.035
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9539
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_T_max  0.9168
_exptl_absorpt_correction_T_min  0.8203
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.27
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.0377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.095
_reflns_number_gt                3921
_reflns_number_total             4949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100963r_si_001_2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316510