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_4328861
_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            'C70 H96 Cl4 Co3 N8 O11'
_chemical_formula_weight         1544.14
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.334(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.2344(8)
_cell_length_b                   13.0215(5)
_cell_length_c                   27.8716(10)
_cell_measurement_reflns_used    8545
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      51.0994
_cell_measurement_theta_min      2.6458
_cell_volume                     7337.6(5)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26701
_diffrn_reflns_theta_full        51.16
_diffrn_reflns_theta_max         51.16
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    7.135
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.305
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
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 blue'
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             3236
_exptl_crystal_size_max          0.392
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.018
_platon_squeeze_details
;
;
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         7859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0763P)^2^+3.6361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                5657
_reflns_number_total             7859
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3002527_si_001_2.cif
_cod_data_source_block           compound3b
_cod_database_code               4328861