The effects of tripodal ligands on charge distribution in cobalt(III)-catecholate and cobalt(II)-semiquinonate compounds
Fan Yu; Bao Li; Inorganica Chimica Acta 392 (2012) 199–203; doi:10.1016/j.ica.2012.06.023

data_1512484
_publ_section_title
;
 The effects of tripodal ligands on charge distribution in
 cobalt(III)-catecholate and cobalt(II)-semiquinonate compounds
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              199
_journal_page_last               203
_journal_paper_doi               10.1016/j.ica.2012.06.023
_journal_volume                  392
_journal_year                    2012
_chemical_formula_moiety         'C32 H47 Co N7 O2, F6 P, 0.5(O2)'
_chemical_formula_sum            'C32 H47 Co F6 N7 O3 P'
_chemical_formula_weight         781.67
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.929(4)
_cell_angle_beta                 95.084(3)
_cell_angle_gamma                101.405(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6337(3)
_cell_length_b                   14.4703(5)
_cell_length_c                   14.8189(6)
_cell_measurement_reflns_used    8638
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.0236
_cell_measurement_theta_min      2.3372
_cell_volume                     1889.32(13)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14321
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.8950
_exptl_absorpt_correction_T_min  0.8482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block-like
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+0.5757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                5762
_reflns_number_total             7092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-199-203-2.cif
_cod_data_source_block           compound3
_cod_original_cell_volume        1889.32(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1512484