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_2007912
_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]'
_chemical_formula_sum            'C18 H27 Co O6'
_chemical_formula_weight         398.34
_chemical_name_common            tris(methylacetylacetonate)cobalt(III)
_chemical_name_systematic
;
tris(3-methyl-2,4-pentandionato)cobalt(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                108.076(6)
_cell_angle_beta                 90.971(6)
_cell_angle_gamma                96.484(7)
_cell_formula_units_Z            4
_cell_length_a                   8.0403(6)
_cell_length_b                   15.1514(11)
_cell_length_c                   16.4575(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.8
_cell_measurement_theta_min      7.7
_cell_volume                     1890.9(2)
_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 CAD4F diffractometer'
_diffrn_measurement_method       \w:2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.1039
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            7920
_diffrn_reflns_theta_max         69.90
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.374
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_T_min  0.335
_exptl_absorpt_correction_type
'analytical, indexed crystal faces (SHELX76; Sheldrick, 1976)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.726
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_obs   1.169
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         7153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.169
_refine_ls_R_factor_all          0.170
_refine_ls_R_factor_obs          0.083
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1080P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.239
_refine_ls_wR_factor_obs         0.185
_reflns_number_observed          3522
_reflns_number_total             7156
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            da1026.cif
_cod_data_source_block           triabs93
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1080P)^2^] 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^)+(0.1080P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007912