α-Tris(2,4-pentanedionato-κ^2^<i>O</i>,<i>O</i>')cobalt(III) at 240, 210, 180, 150 and 110K
Chrzanowski, Lars S. von; Lutz, Martin; Spek, Anthony L.; Acta Crystallographica Section C 63 (2007) m283–m288; doi:10.1107/S0108270107022950

data_2016051
_publ_section_title
;
 \a-Tris(2,4-pentanedionato-\k^2^<i>O</i>,<i>O</i>')cobalt(III) at 240,
 210, 180, 150 and 110K
;
_journal_coeditor_code           GZ3091
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m283
_journal_page_last               m288
_journal_paper_doi               10.1107/S0108270107022950
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C5 H7 O2)3]'
_chemical_formula_moiety         'C15 H21 Co O6'
_chemical_formula_sum            'C15 H21 Co O6'
_chemical_formula_weight         356.25
_chemical_name_systematic
;
\a-Tris(pentane-2,4-dionato-\k^2^<i>O</i>,<i>O</i>')cobalt(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.430(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8094(7)
_cell_length_b                   7.4331(4)
_cell_length_c                   16.1484(9)
_cell_measurement_reflns_used    4640
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      2.76
_cell_volume                     1639.67(15)
_computing_cell_refinement       'PEAKREF (Schreurs, 2005)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
'EVALCCD (Duisenberg <i>et al.</i>,  2003) and SADABS (Sheldrick, 2002)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'manual editing of SHELXL97 (Sheldrick, 1997) output'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'coordinates taken from \a-Al(acac)~3~ (von Chrzanowski <i>et al.</i>,  2007)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '258 \f and 231 \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18651
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0368P)^2^+0.6573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                2578
_reflns_number_total             3762
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3091.cif
_cod_data_source_block           Ia
_cod_original_cell_volume        1639.66(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016051
_cod_database_fobs_code          2016051