Isomeric Distribution and Catalyzed Isomerization of Cobalt(III) Complexes with Pentadentate Macrocyclic Ligands. Importance of Hydrogen Bonding
Aullón, Gabriel; Bernhardt, Paul V.; Bozoglián, Fernando; Font-Bardía, Mercè; Macpherson, Brendan P.; Martínez, Manuel; Rodríguez, Carlos; Solans, Xavier; Inorganic Chemistry 45 (2006) 8551–8562; doi:10.1021/ic060720s

data_4332704
_publ_section_title
;
 Isomeric Distribution and Catalyzed Isomerization of Cobalt(III)
 Complexes with Pentadentate Macrocyclic Ligands. Importance of Hydrogen
 Bonding
;
_journal_issue                   21
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8551
_journal_page_last               8562
_journal_paper_doi               10.1021/ic060720s
_journal_volume                  45
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C11 H25 Cl Co N3 S2, Cl O4, Cl'
_chemical_formula_sum            'C11 H25 Cl3 Co N3 O4 S2'
_chemical_formula_weight         492.74
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2006-04-18T14:25:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 113.948(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.004(1)
_cell_length_b                   17.321(2)
_cell_length_c                   17.171(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.147
_cell_measurement_theta_min      11.565
_cell_measurement_wavelength     0.71073
_cell_volume                     3806.5(7)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.008821
_diffrn_orient_matrix_UB_12      0.033913
_diffrn_orient_matrix_UB_13      -0.043749
_diffrn_orient_matrix_UB_21      -0.001389
_diffrn_orient_matrix_UB_22      -0.046475
_diffrn_orient_matrix_UB_23      -0.034957
_diffrn_orient_matrix_UB_31      -0.07762
_diffrn_orient_matrix_UB_32      0.004667
_diffrn_orient_matrix_UB_33      -0.030415
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.063
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6987
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.75
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        -2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_T_max  0.8481
_exptl_absorpt_correction_T_min  0.7134
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
        Number of psi-scan sets used was   4
        Theta correction was applied.
        Averaged transmission function was used.
        No Fourier smoothing was applied.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.72
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         6687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+1.3234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                4073
_reflns_number_total             6687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060720ssup1.cif
_cod_data_source_block           1864bm42
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4332704