Formation of Racemate and Mesocate Complexes from an Achiral Tripodal Ligand Containing Three Benzimidazole Groups
Yue-Peng Cai; Cheng-Yong Su; Chun-Long Chen; Yue-Ming Li; Bei-Sheng Kang; Albert S. C. Chan; Wolfgang Kaim; Inorganic Chemistry 42 (2003) 163–168; doi:10.1021/ic025934y

data_4312891
_publ_section_title
;
 Formation of Racemate and Mesocate Complexes from an Achiral Tripodal
 Ligand Containing Three Benzimidazole Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              163
_journal_page_last               168
_journal_paper_doi               10.1021/ic025934y
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C55 H62 Cl2 Mn N14 O11'
_chemical_formula_weight         1221.03
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.930(7)
_cell_angle_beta                 88.063(7)
_cell_angle_gamma                89.706(7)
_cell_formula_units_Z            2
_cell_length_a                   9.471(4)
_cell_length_b                   16.884(7)
_cell_length_c                   19.906(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3111(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker Smart CCD'
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17328
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         5.12
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1274
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment
'hydrogen atoms of water molecules were not added'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         12445
_refine_ls_number_restraints     231
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2482
_refine_ls_wR_factor_ref         0.2836
_reflns_number_gt                6892
_reflns_number_total             12445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025934y_s1_1.cif
_cod_data_source_block           Mn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4312891