Crystal structure of di-μ-hydroxido-κ^4^<i>O</i>:<i>O</i>-bis[bis(acetylacetonato-κ^2^<i>O</i>,<i>O</i>')cobalt(III)]
Richers, Casseday P.; Bertke, Jeffery A.; Rauchfuss, Thomas B.; Acta Crystallographica Section E 71 (2015) 983–985; doi:10.1107/S2056989015013663

data_2240977
_publ_contact_author
;
Jeffery A. Bertke
School of Chemical Sciences
University of Illinois at Urbana-Champaign
Urbana, Illinois  61801
USA
;
_publ_section_title
;
 Crystal structure of
 di-\m-hydroxido-\k^4^<i>O</i>:<i>O</i>-bis[bis(acetylacetonato-\k^2^<i>O</i>,<i>O</i>')cobalt(III)]
;
_journal_coeditor_code           WM5186
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              983
_journal_page_last               985
_journal_paper_doi               10.1107/S2056989015013663
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Co2 (C5 H7 O2)4 (O H)2]'
_chemical_formula_moiety         'C20 H30 Co2 O10'
_chemical_formula_sum            'C20 H30 Co2 O10'
_chemical_formula_weight         548.30
_chemical_name_systematic
Di-\m-hydroxido-\k^4^<i>O</i>:<i>O</i>-bis[bis(acetylacetonato-\k^2^<i>O</i>,<i>O</i>')cobalt(III)]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                100.786(8)
_cell_angle_beta                 106.708(8)
_cell_angle_gamma                99.492(9)
_cell_formula_units_Z            1
_cell_length_a                   7.8610(11)
_cell_length_b                   8.2481(11)
_cell_length_c                   9.8372(13)
_cell_measurement_reflns_used    3791
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.58
_cell_volume                     583.67(14)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008), CrystalMaker (CrystalMaker, 1994)
;
_computing_publication_material
;
<i>XCIF</i> (Bruker, 2013) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2013/4 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16164
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.328
_diffrn_reflns_theta_min         2.231
_exptl_absorpt_coefficient_mu    1.472
_exptl_absorpt_correction_T_max  0.94474
_exptl_absorpt_correction_T_min  0.77613
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2012)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.526
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+0.1984P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                2228
_reflns_number_total             2617
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5186sup1.cif
_cod_data_source_block           I
_cod_database_code               2240977
_cod_database_fobs_code          2240977
_shelx_estimated_absorpt_t_min   0.731
_shelx_estimated_absorpt_t_max   0.941
_shelx_hkl_checksum              71198
_shelx_res_checksum              6381
_shelxl_version_number           2014/6