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_4321485
_publ_section_title
;
 Formation of Mono-, Bi-, Tri-, and Tetranuclear Ag(I) Complexes of
 C3-Symmetric Tripodal Benzimidazole Ligands
;
_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            'C34 H39.5 Ag F3 N7 O3.25 S'
_chemical_formula_weight         795.16
_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                118.440(10)
_cell_angle_beta                 92.97(2)
_cell_angle_gamma                93.93(2)
_cell_formula_units_Z            2
_cell_length_a                   10.869(5)
_cell_length_b                   14.314(2)
_cell_length_c                   14.428(2)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.860
_cell_measurement_theta_min      9.810
_cell_volume                     1960.0(10)
_computing_data_collection       Xscans
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.1011
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8542
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.61
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       Block
_exptl_crystal_F_000             817
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.030
_refine_ls_goodness_of_fit_obs   1.123
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         7307
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.085
_refine_ls_restrained_S_obs      1.123
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_obs          0.0734
_refine_ls_shift/esd_max         0.135
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1073P)^2^+0.1066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2224
_refine_ls_wR_factor_obs         0.1741
_reflns_number_observed          4273
_reflns_number_total             7319
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991140g_1.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1073P)^2^+0.1066P] 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^)+(0.1073P)^2^+0.1066P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C34 H39.50 Ag F3 N7 O3.25 S'
_cod_database_code               4321485