Tris(3-methyl-2,4-pentanedionato-<i>O</i>,<i>O</i>')cobalt(III)
Abrahams, Brendan F.; Hoskins, Bernard F.; McFadyen, David W.; Perrin, Leah C.; Acta Crystallographica Section C 54 (1998) 1807–1809; doi:10.1107/S0108270198008592

data_2007911
_publ_section_title
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 Tris(3-methyl-2,4-pentanedionato-<i>O</i>,<i>O</i>')cobalt(III)
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1807
_journal_page_last               1809
_journal_paper_doi               10.1107/S0108270198008592
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Co (C6 H9 O2)3], 1.65H2 O1'
_chemical_formula_sum            'C18 H29.3 Co O7.65'
_chemical_formula_weight         428.07
_chemical_name_common            tris(methylacetylacetonato)cobalt(III)
_chemical_name_systematic
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Tris(O,O'-4-methyl-2,4-pentanedionato)cobalt(III)
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_space_group_IT_number           218
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.4760(10)
_cell_length_b                   16.4760(10)
_cell_length_c                   16.4760(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.6
_cell_measurement_theta_min      16.5
_cell_volume                     4472.6(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROCESS_DATA (Gable et al., 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            5398
_diffrn_reflns_theta_max         74.95
_diffrn_reflns_theta_min         3.79
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.325
_exptl_absorpt_correction_T_max  0.259
_exptl_absorpt_correction_T_min  0.095
_exptl_absorpt_correction_type
'analytical, indexed crystal faces (SHELX76; Sheldrick, 1976)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1804
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.264
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.138
_refine_ls_goodness_of_fit_obs   1.212
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_restrained_S_obs      1.212
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0915P)^2^+0.9998P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.158
_refine_ls_wR_factor_obs         0.143
_reflns_number_observed          771
_reflns_number_total             1008
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            da1026.cif
_cod_data_source_block           abs93
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0915P)^2^+0.9998P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0915P)^2^+0.9998P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2007911