Carboxylate and Alkyl Carbonate Coordination at the Hydrophobic Binding Site of Redox-Active Dicobalt Amine Thiophenolate Complexes
Berthold Kersting; Gunther Steinfeld; Inorganic Chemistry 41 (2002) 1140–1150; doi:10.1021/ic011004n

data_4317652
_publ_contact_author_address
; Institut fuer Anorganische und Analytische Chemie
   Universit\"at Freiburg, Albertstr. 21
   79104 Freiburg
   Germany
;
_publ_contact_author_email       kerstber@sun2.ruf.uni-freiburg.de
_publ_contact_author_fax         '+49/(0)761/203 5987'
_publ_contact_author_name        'Dr Berthold Kersting'
_publ_contact_author_phone       '+49/(0)761/203 6129'
_publ_section_title
;
 Carboxylate and Alkyl Carbonate Coordination at the Hydrophobic Binding
 Site of Redox-Active Dicobalt Amine Thiophenolate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1140
_journal_page_last               1150
_journal_paper_doi               10.1021/ic011004n
_journal_volume                  41
_journal_year                    2002
_chemical_compound_source
;
  Crystals were grown by slow evaporation of a solution
  of the complex in acetonitrile
;
_chemical_formula_sum            'C49 H80 Cl3 Co2 N7 O17 S2'
_chemical_formula_weight         1327.53
_chemical_melting_point          ?
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.003(3)
_cell_length_b                   23.209(5)
_cell_length_c                   37.134(7)
_cell_measurement_temperature    210(2)
_cell_volume                     13792(5)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP3 (FARRUGIA)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_measurement_device       'BRUKER SMART'
_diffrn_measurement_method       'Procedure hemisphere in SMART'
_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  0.5099
_diffrn_reflns_av_sigmaI/netI    1.0124
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            85015
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             5568
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.721
_refine_ls_goodness_of_fit_obs   1.568
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         16861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.728
_refine_ls_restrained_S_obs      1.568
_refine_ls_R_factor_all          0.4162
_refine_ls_R_factor_obs          0.0913
_refine_ls_shift/esd_max         0.989
_refine_ls_shift/esd_mean        0.038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1143P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3322
_refine_ls_wR_factor_obs         0.2421
_reflns_number_observed          2431
_reflns_number_total             16862
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic011004n_6.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not determined' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not determined' was changed to
'?' - the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1143P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1143P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        13792.1(47)
_cod_database_code               4317652