Structure of Ag(CHPh3)(1-Me-CB11F11). Trigonal-Planar Ag(Arene)3+Cations, Polymeric {Ag(CHPh3)+}∞Triangular-Net Layers, and Partially Aligned Interstitial Carborane Anions in a Polar Crystal
Ivanov, Sergei V.; Miller, Susie M.; Anderson, Oren P.; Strauss, Steven H.; Crystal Growth & Design 4 (2004) 249–; doi:10.1021/cg034230b

data_4505337
_publ_section_title
;
 Structure of Ag(CHPh3)(1-Me-CB11F11). Trigonal-Planar Ag(Arene)3+Cations,
 Polymeric {Ag(CHPh3)+}\\infty Triangular-Net Layers, and Partially
 Aligned Interstitial Carborane Anions in a Polar Crystal
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              249
_journal_paper_doi               10.1021/cg034230b
_journal_volume                  4
_journal_year                    2004
_chemical_formula_sum            'C21 H19 Ag B11 F11'
_chemical_formula_weight         707.14
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6736(7)
_cell_length_b                   8.7163(3)
_cell_length_c                   14.5737(5)
_cell_measurement_temperature    161(2)
_cell_volume                     2753.17(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      161(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0711
_diffrn_reflns_av_sigmaI/netI    0.0956
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17003
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.9679
_exptl_absorpt_correction_T_min  0.7347
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.331
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_coef       0.00011(17)
_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   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6123
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0709
_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^)+(0.0230P)^2^+4.5595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                4021
_reflns_number_total             6123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg034230bsi20040109_053032.cif
_cod_data_source_block           shs38
_cod_database_code               4505337