Synthesis, Spectroelectrochemical Behavior, and Chiroptical Switching of Tris(β-diketonato) Complexes of Ruthenium(III), Chromium(III), and Cobalt(III)
Cortijo, Miguel; Viala, Christine; Reynaldo, Thibault; Favereau, Ludovic; Fabing, Isabelle; Srebro-Hooper, Monika; Autschbach, Jochen; Ratel-Ramond, Nicolas; Crassous, Jeanne; Bonvoisin, Jacques; Inorganic Chemistry  (2017) –; doi:10.1021/acs.inorgchem.6b03094

data_4345632
_publ_section_title
;
 Synthesis, Spectroelectrochemical Behavior, and Chiroptical Switching of
 Tris(\b-diketonato) Complexes of Ruthenium(III), Chromium(III), and
 Cobalt(III)
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.6b03094
_journal_year                    2017
_chemical_formula_sum            'C27 H45 Co O6'
_chemical_formula_weight         522.54
_chemical_name_systematic        Co(Buacac)3
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-03-31T08:53:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                83.375(2)
_cell_angle_beta                 76.528(2)
_cell_angle_gamma                77.644(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8936(4)
_cell_length_b                   12.0734(6)
_cell_length_c                   15.5768(7)
_cell_measurement_reflns_used    177
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.21
_cell_measurement_theta_min      2.68
_cell_volume                     1406.86(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'graphite monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45050
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.386
_diffrn_reflns_theta_min         1.347
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             560
_exptl_crystal_size_max          1.30
_exptl_crystal_size_mid          1.20
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         7053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0902P)^2^+1.0743P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1773
_reflns_number_gt                5481
_reflns_number_total             7053
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b03094_si_003.cif
_cod_data_source_block           Co(Buacac)3
_cod_database_code               4345632