Formation of Mono-, Bi-, Tri-, and Tetranuclear Ag(I) Complexes of C3-Symmetric Tripodal Benzimidazole Ligands
Cheng-Yong Su; Bei-Sheng Kang; Chen-Xia Du; Qing-Chuan Yang; Thomas C. W. Mak; Inorganic Chemistry 39 (2000) 4843–4849; doi:10.1021/ic991140g

data_4321486
_publ_section_title
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 Formation of Mono-, Bi-, Tri-, and Tetranuclear Ag(I) Complexes of
 C3-Symmetric Tripodal Benzimidazole Ligands
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4843
_journal_page_last               4849
_journal_paper_doi               10.1021/ic991140g
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C56 H56 Ag2 F6 N14 O7 S2'
_chemical_formula_weight         1431.01
_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
_cell_angle_alpha                70.69(3)
_cell_angle_beta                 67.27(3)
_cell_angle_gamma                71.76(3)
_cell_formula_units_Z            1
_cell_length_a                   11.629(2)
_cell_length_b                   12.226(2)
_cell_length_c                   13.236(3)
_cell_measurement_reflns_used    167
_cell_measurement_temperature    293(2)
_cell_volume                     1600.5(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       IP
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5109
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  1.182
_exptl_absorpt_correction_T_min  .882
_exptl_absorpt_correction_type   ABSCOR
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       prism
_exptl_crystal_F_000             726
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .27
_exptl_crystal_size_min          .21
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.0275(20)
_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_all   1.060
_refine_ls_goodness_of_fit_obs   1.078
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         5104
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.086
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_obs          0.0772
_refine_ls_shift/esd_max         0.158
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1586P)^2^+1.0660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2462
_refine_ls_wR_factor_obs         0.2338
_reflns_number_observed          4635
_reflns_number_total             5109
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991140g_2.cif
_cod_data_source_block           Compound2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1586P)^2^+1.0660P] 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^)+(0.1586P)^2^+1.0660P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1600.5(5)
_cod_database_code               4321486