Pentafluorophenyl Silver: Structure and Bonding of Arene Solvates
Ibad, Muhammad Farooq; Schulz, Axel; Villinger, Alexander; Organometallics 34 (2015) 3893–; doi:10.1021/acs.organomet.5b00492

data_4087679
_publ_section_title
;
 Pentafluorophenyl Silver: Structure and Bonding of Arene Solvates
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3893
_journal_paper_doi               10.1021/acs.organomet.5b00492
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C24 Ag4 F20, 4(C9 H12)'
_chemical_formula_sum            'C60 H48 Ag4 F20'
_chemical_formula_weight         1580.46
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                86.3660(10)
_cell_angle_beta                 75.3710(10)
_cell_angle_gamma                67.5050(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5960(2)
_cell_length_b                   13.4778(2)
_cell_length_c                   20.1656(3)
_cell_measurement_reflns_used    9542
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      56.472
_cell_measurement_theta_min      5.973
_cell_volume                     2815.51(8)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            101569
_diffrn_reflns_theta_full        33.43
_diffrn_reflns_theta_max         33.43
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_T_max  0.8427
_exptl_absorpt_correction_T_min  0.7874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         21833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0272P)^2^+1.5215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                13125
_reflns_number_total             21833
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om5b00492_si_002.cif
_cod_data_source_block           is_fi122_2_AgC6F5_123MeC6H3
_cod_database_code               4087679