Structural, spectroscopic and redox properties of a mononuclear Co(II) thiolate complex‒the reactivity toward S-alkylation: an experimental and theoretical study.
Gennari, Marcello; Gerey, Bertrand; Hall, Nikita; Pécaut, Jacques; Vezin, Hervé; Collomb, Marie-Noëlle; Orio, Maylis; Duboc, Carole; Dalton transactions (Cambridge, England : 2003) 41 (2012) 12586–12594; doi:10.1039/c2dt31222k

data_7030271
_publ_section_title
;
 Structural, spectroscopic and redox properties of a mononuclear Co(II)
 thiolate complex--the reactivity toward S-alkylation: an experimental and
 theoretical study.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12586
_journal_page_last               12594
_journal_paper_doi               10.1039/c2dt31222k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C38 H30 Co N2 S2'
_chemical_formula_weight         637.69
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.832(4)
_cell_angle_beta                 76.838(4)
_cell_angle_gamma                85.366(4)
_cell_formula_units_Z            2
_cell_length_a                   9.0830(4)
_cell_length_b                   12.7159(7)
_cell_length_c                   13.1932(7)
_cell_measurement_reflns_used    2452
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.9305
_cell_measurement_theta_min      3.4049
_cell_volume                     1478.62(13)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
1 omega -8.00 86.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 17.0769 77.0000 120.0000 94

2 omega -7.00 31.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 17.0769 77.0000 -120.0000 38

3 omega -5.00 87.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 17.0769 77.0000 0.0000 92

4 omega -54.00 37.00 1.0000 25.0000
omega____ theta____ kappa____ phi______ frames
- 17.0769 -37.0000 -150.0000 91

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.1749
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9338
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.9719
_exptl_absorpt_correction_T_min  0.8578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'long plate'
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.632
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         5934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.632
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0346
_refine_ls_wR_factor_ref         0.0385
_reflns_number_gt                3112
_reflns_number_total             5934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31222k.txt
_cod_data_source_block           bg11
_cod_database_code               7030271