#------------------------------------------------------------------------------
#$Date: 2019-11-24 06:13:25 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236917 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/76/4087673.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4087673
loop_
_publ_author_name
'Ibad, Muhammad Farooq'
'Schulz, Axel'
'Villinger, Alexander'
_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         'C6 Ag F5'
_chemical_formula_sum            'C6 Ag F5'
_chemical_formula_weight         274.93
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                   9.8695(6)
_cell_length_b                   11.3999(7)
_cell_length_c                   5.6115(3)
_cell_measurement_reflns_used    2420
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      62.188
_cell_measurement_theta_min      5.460
_cell_volume                     631.36(6)
_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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5511
_diffrn_reflns_theta_full        32.47
_diffrn_reflns_theta_max         32.47
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    3.223
_exptl_absorpt_correction_T_max  0.9095
_exptl_absorpt_correction_T_min  0.6103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0176
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0188P)²+0.6357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0400
_refine_ls_wR_factor_ref         0.0438
_reflns_number_gt                513
_reflns_number_total             653
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om5b00492_si_002.cif
_cod_data_source_block           is_fi131_AgC6F5
_cod_database_code               4087673
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.0000 0.0000 0.0000 0.01509(8) Uani 1 4 d S
C1 C 0.0000 0.1481(3) 0.2500 0.0142(6) Uani 1 4 d S
C2 C 0.1188(3) 0.2147(2) 0.2500 0.0167(4) Uani 1 2 d S
C4 C 0.0000 0.3954(3) 0.2500 0.0227(8) Uani 1 4 d S
C3 C 0.1205(3) 0.3356(2) 0.2500 0.0215(5) Uani 1 2 d S
F1 F 0.24008(16) 0.16046(15) 0.2500 0.0252(4) Uani 1 2 d S
F2 F 0.2383(2) 0.39529(16) 0.2500 0.0355(5) Uani 1 2 d S
F3 F 0.0000 0.51358(19) 0.2500 0.0381(7) Uani 1 4 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.02105(13) 0.01354(12) 0.01067(12) -0.00188(10) 0.000 0.000
C1 0.0196(16) 0.0120(14) 0.0110(15) 0.000 0.000 0.000
C2 0.0208(11) 0.0176(11) 0.0117(10) 0.000 0.000 -0.0003(9)
C4 0.045(2) 0.0113(15) 0.0118(17) 0.000 0.000 0.000
C3 0.0314(13) 0.0202(12) 0.0130(11) 0.000 0.000 -0.0099(11)
F1 0.0171(8) 0.0323(9) 0.0261(9) 0.000 0.000 0.0016(7)
F2 0.0418(11) 0.0326(10) 0.0320(11) 0.000 0.000 -0.0230(8)
F3 0.075(2) 0.0126(12) 0.0268(14) 0.000 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Ag1 C1 180.00(11) 9 .
C1 Ag1 Ag1 50.28(6) 9 2_554
C1 Ag1 Ag1 129.72(6) . 2_554
C1 Ag1 Ag1 129.72(6) 9 2
C1 Ag1 Ag1 50.28(6) . 2
Ag1 Ag1 Ag1 180.0 2_554 2
C2 C1 C2 114.1(3) . 3
C2 C1 Ag1 114.71(9) . .
C2 C1 Ag1 114.71(9) 3 .
C2 C1 Ag1 114.71(9) . 2
C2 C1 Ag1 114.71(9) 3 2
Ag1 C1 Ag1 79.45(11) . 2
F1 C2 C3 116.6(2) . .
F1 C2 C1 119.8(2) . .
C3 C2 C1 123.6(2) . .
F3 C4 C3 119.84(17) . 3
F3 C4 C3 119.84(17) . .
C3 C4 C3 120.3(3) 3 .
F2 C3 C4 119.8(2) . .
F2 C3 C2 121.1(3) . .
C4 C3 C2 119.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C1 2.195(3) 9
Ag1 C1 2.195(3) .
Ag1 Ag1 2.80575(15) 2_554
Ag1 Ag1 2.80575(15) 2
C1 C2 1.396(3) .
C1 C2 1.396(3) 3
C1 Ag1 2.195(3) 2
C2 F1 1.348(3) .
C2 C3 1.378(3) .
C4 F3 1.347(4) .
C4 C3 1.371(3) 3
C4 C3 1.371(3) .
C3 F2 1.347(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C1 Ag1 C1 C2 0.000(13) 9 .
Ag1 Ag1 C1 C2 -67.52(14) 2_554 .
Ag1 Ag1 C1 C2 112.48(14) 2 .
C1 Ag1 C1 C2 0.0(2) 9 3
Ag1 Ag1 C1 C2 67.52(14) 2_554 3
Ag1 Ag1 C1 C2 -112.48(14) 2 3
C1 Ag1 C1 Ag1 0.00(10) 9 2
Ag1 Ag1 C1 Ag1 180.0 2_554 2
C2 C1 C2 F1 180.0 3 .
Ag1 C1 C2 F1 -44.71(10) . .
Ag1 C1 C2 F1 44.71(10) 2 .
C2 C1 C2 C3 0.0 3 .
Ag1 C1 C2 C3 135.29(10) . .
Ag1 C1 C2 C3 -135.29(10) 2 .
F3 C4 C3 F2 0.0 . .
C3 C4 C3 F2 180.0 3 .
F3 C4 C3 C2 180.0 . .
C3 C4 C3 C2 0.0 3 .
F1 C2 C3 F2 0.0 . .
C1 C2 C3 F2 180.0 . .
F1 C2 C3 C4 180.0 . .
C1 C2 C3 C4 0.0 . .
