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_4312892
_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            'C58 H58 Ag2 F6 N14 O6'
_chemical_formula_weight         1376.92
_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                75.721(3)
_cell_angle_beta                 87.857(3)
_cell_angle_gamma                71.738(3)
_cell_formula_units_Z            1
_cell_length_a                   9.3390(12)
_cell_length_b                   10.2168(13)
_cell_length_c                   16.382(2)
_cell_measurement_temperature    294(2)
_cell_volume                     1437.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9924
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.8745
_exptl_absorpt_correction_T_min  0.8029
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.0010(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.823
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6546
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0516
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1534
_reflns_number_gt                3866
_reflns_number_total             6546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025934y_s1_2.cif
_cod_data_source_block           Ag
_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_original_cell_volume        1437.2(3)
_cod_database_code               4312892