Ligand and Metal Based Multielectron Redox Chemistry of Cobalt Supported by Tetradentate Schiff Bases.
Andrez, Julie; Guidal, Valentin; Scopelliti, Rosario; Pécaut, Jacques; Gambarelli, Serge; Mazzanti, Marinella; Journal of the American Chemical Society 139 (2017) 8628–8638; doi:10.1021/jacs.7b03604

data_4126216
_publ_section_title
;
 Ligand and Metal Based Multielectron Redox Chemistry of Cobalt Supported
 by Tetradentate Schiff Bases.
;
_journal_issue                   25
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8628
_journal_page_last               8638
_journal_paper_doi               10.1021/jacs.7b03604
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C26 H26 Co K N2 O5'
_chemical_formula_weight         544.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 99.971(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0057(3)
_cell_length_b                   15.1594(3)
_cell_length_c                   12.1103(2)
_cell_measurement_reflns_used    6947
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.9880
_cell_measurement_theta_min      4.0180
_cell_volume                     2351.59(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics
;
Mercury 3.1 New software for searching the Cambridge Structural Database 
and visualizing crystal structures (I.J. Bruno, J.C. Cole, P.R. Edgington, 
M. Kessler, C.F. Macrae, P. McCabe, J. Pearson, R. Taylor, 
Acta Cryst., 2002, B58, 389-397)
;
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement
;
OLEX2: a complete structure solution, refinement and analysis program 
(O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and 
H. Puschmann. J. Appl. Cryst. 2009, 42, 339-34).
;
_computing_structure_solution
;
SUPERFLIP program (Palatinus, L. & Chapuis, G. J. Appl. Cryst., 2007,
 40, 786-790)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -96.00  -18.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.2801  -57.0000  150.0000 78

  2 omega  -97.00   -4.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.2801  -77.0000    0.0000 93

  3 omega  -90.00    2.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.2801  -77.0000   90.0000 92

  4 omega  -57.00   39.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -27.2801   77.0000 -150.0000 96

  5 omega   32.00   72.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       25.5614 -179.0000   60.0000 40

  6 omega  -47.00   51.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       25.5614  -37.0000   30.0000 98

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28218
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.505
_diffrn_reflns_theta_min         3.416
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.369
_exptl_absorpt_correction_T_min  0.227
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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            'lustrous black'
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.601
_exptl_crystal_size_mid          0.442
_exptl_crystal_size_min          0.315
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+1.0326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5669
_reflns_number_total             7171
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b03604_si_002.cif
_cod_data_source_block           vg46
_cod_depositor_comments
'Adding full bibliography for 4126214--4126217.cif.'
_cod_original_cell_volume        2351.59(9)
_cod_database_code               4126216
_shelx_estimated_absorpt_t_min   0.599
_shelx_estimated_absorpt_t_max   0.754
_shelxl_version_number           2013-4
_shelx_res_checksum              6355
_shelx_hkl_checksum              73145