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_4316513
_publ_contact_author_address
;
 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         'C14 H26 Co O6'
_chemical_formula_sum            'C14 H26 Co O6'
_chemical_formula_weight         349.28
_chemical_name_systematic
;
 bis(2,4-Pentanedionato)-bis(ethanol -O)-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                74.439(9)
_cell_angle_beta                 81.489(11)
_cell_angle_gamma                76.869(10)
_cell_formula_units_Z            1
_cell_length_a                   5.312(3)
_cell_length_b                   8.875(5)
_cell_length_c                   9.479(5)
_cell_measurement_reflns_used    765
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.83
_cell_measurement_theta_min      2.43
_cell_volume                     417.4(4)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.878
_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  0.0298
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3412
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.05
_exptl_absorpt_correction_T_max  0.9494
_exptl_absorpt_correction_T_min  0.7436
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             185
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                1564
_reflns_number_total             1835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100963r_si_001_5.cif
_cod_data_source_block           4
_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_original_cell_volume        417.5(4)
_cod_database_code               4316513