A novel (CF3SO3−)6 cluster with multiple F · · · F interactions: crystal structure of a self-assembled trinuclear Ag(I) complex with the tripodal ligand tris(2-benzimidazolylmethyl)amine
Su, Cheng-Yong; Kang, Bei-Sheng; Wang, Qi-Guang; Mak, Thomas C. W.; Journal of the Chemical Society, Dalton Transactions  (2000) 1831–; doi:10.1039/b002411m

data_7009639
_publ_section_title
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 A novel (CF3SO3&#x2212;)6 cluster with multiple
 F&#x200A;&#x200A;&#x00B7;&#x2005;&#x00B7;&#x2005;&#x00B7;&#x200A;&#x200A;F
 interactions: crystal structure of a self-assembled trinuclear Ag(I)
 complex with the tripodal ligand tris(2-benzimidazolylmethyl)amine
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1831
_journal_paper_doi               10.1039/b002411m
_journal_year                    2000
_chemical_formula_sum            'C51 H42 Ag3 F9 N14 O9 S3'
_chemical_formula_weight         1585.78
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   15.7580(10)
_cell_length_b                   15.7580(10)
_cell_length_c                   40.459(4)
_cell_measurement_reflns_used    CCD
_cell_measurement_temperature    293(2)
_cell_volume                     8700.6(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9159
_diffrn_reflns_theta_full        25.53
_diffrn_reflns_theta_max         25.53
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_T_max  1.119
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   ABSCOR
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4728
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.00072(7)
_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   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3465
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0861P)^2^+12.6307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                3238
_reflns_number_total             3465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b002411m.txt
_cod_data_source_block           scy1
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7009639