A Two-Step Valence Tautomeric Transition in a Dinuclear Cobalt Complex
Kerwyn G. Alley; Giordano Poneti; Jade B. Aitken; Rosalie K. Hocking; Boujemaa Moubaraki; Keith S. Murray; Brendan F. Abrahams; Hugh H. Harris; Lorenzo Sorace; Colette Boskovic; Inorganic Chemistry 51 (2012) 3944–3946; doi:10.1021/ic3002527

data_4328860
_publ_contact_author_address
'School of Chemistry, The University of Melbourne, Victoria, 3010, Australia'
_publ_contact_author_email       c.boskovic@unimelb.edu.au
_publ_contact_author_fax         0061393475180
_publ_contact_author_name        'Dr. Colette Boskovic'
_publ_contact_author_phone       0061383444971
_publ_section_title
;
 A Two-Step Valence Tautomeric Transition in a Dinuclear Cobalt Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3944
_journal_page_last               3946
_journal_paper_doi               10.1021/ic3002527
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C77 H76 Co2 F12 N12 O4 P2'
_chemical_formula_weight         1641.30
_chemical_name_systematic
;
 ?
;
_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                86.927(12)
_cell_angle_beta                 79.811(16)
_cell_angle_gamma                67.788(17)
_cell_formula_units_Z            2
_cell_length_a                   14.400(3)
_cell_length_b                   14.6132(19)
_cell_length_c                   20.424(3)
_cell_measurement_reflns_used    2280
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      51.4080
_cell_measurement_theta_min      3.2643
_cell_volume                     3915.7(12)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.0711
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type
'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_sigmaI/netI    0.1283
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13371
_diffrn_reflns_theta_full        51.47
_diffrn_reflns_theta_max         51.47
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    4.451
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.397
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         8234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.0887
_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^)+(0.1516P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2296
_refine_ls_wR_factor_ref         0.2884
_reflns_number_gt                4626
_reflns_number_total             8234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3002527_si_001_1.cif
_cod_data_source_block           compound1b
_cod_original_cell_volume        3915.9(12)
_cod_database_code               4328860