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_4087682
_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, 2(C9 H12)'
_chemical_formula_sum            'C42 H24 Ag4 F20'
_chemical_formula_weight         1340.09
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 108.9760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6679(3)
_cell_length_b                   27.0754(8)
_cell_length_c                   13.9051(4)
_cell_measurement_reflns_used    9301
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      69.889
_cell_measurement_theta_min      5.739
_cell_volume                     4154.1(2)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            92570
_diffrn_reflns_theta_full        35.11
_diffrn_reflns_theta_max         35.11
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.981
_exptl_absorpt_correction_T_max  0.6928
_exptl_absorpt_correction_T_min  0.5047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         18314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0105P)^2^+7.2438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                15236
_reflns_number_total             18314
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om5b00492_si_002.cif
_cod_data_source_block           is_fi126_AgC6F5_135MeC6H3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4087682