#------------------------------------------------------------------------------
#$Date: 2016-02-20 17:35:30 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/21/2212147.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2212147
loop_
_publ_author_name
'Brayshaw, Simon K.'
'Molinos, Eduardo'
'Weller, Andrew S.'
_publ_section_title
catena-Poly[[(tetrafluoroborato-κF)silver(I)]-μ-triphenylphosphine-κ²P:C³]
_journal_coeditor_code           DN3031
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m302
_journal_page_last               m303
_journal_paper_doi               10.1107/S1600536806054511
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ag (B F4) (C18 H15 P)]'
_chemical_formula_moiety         'C18 H15 Ag B F4 P'
_chemical_formula_sum            'C18 H15 Ag B F4 P'
_chemical_formula_weight         456.95
_chemical_name_systematic
;
catena-Poly[[(tetrafluoroborato-\kF)silver(I)]-μ-triphenylphosphine-
κ²P:C³]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0093(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.06060(10)
_cell_length_b                   11.23790(10)
_cell_length_c                   12.92540(10)
_cell_measurement_reflns_used    38097
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.91
_cell_volume                     1751.85(3)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '652 1.0° images with φ and ω'
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31041
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         3.83
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_T_max  0.8025
_exptl_absorpt_correction_T_min  0.6777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.015
_refine_diff_density_min         -1.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         5109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0284
_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)+(0.0322P)²+1.6142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                4717
_reflns_number_total             5109
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn3031.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2212147
_cod_database_fobs_code          2212147
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Ag Ag 0.611584(13) -0.042004(13) 0.164743(11) 0.03024(6) Uani d . 1
P P 0.69044(3) 0.09718(4) 0.28367(3) 0.01861(8) Uani d . 1
C C1 0.82162(14) 0.16844(14) 0.25136(13) 0.0200(3) Uani d . 1
C C2 0.89562(14) 0.20668(15) 0.32828(13) 0.0229(3) Uani d . 1
H H2 0.8786 0.1939 0.3992 0.028 Uiso calc R 1
C C3 0.99410(15) 0.26337(15) 0.30070(15) 0.0266(3) Uani d . 1
H H3 1.0445 0.2889 0.3526 0.032 Uiso calc R 1
C C4 1.01831(16) 0.28241(17) 0.19599(17) 0.0316(4) Uani d . 1
H H4 1.0856 0.3204 0.1769 0.038 Uiso calc R 1
C C5 0.94475(18) 0.24616(16) 0.12056(16) 0.0316(4) Uani d . 1
H H5 0.9612 0.2603 0.0497 0.038 Uiso calc R 1
C C6 0.84627(16) 0.18891(15) 0.14766(14) 0.0253(3) Uani d . 1
H H6 0.7961 0.1639 0.0954 0.030 Uiso calc R 1
C C11 0.71924(14) 0.02228(14) 0.40527(13) 0.0209(3) Uani d . 1
C C12 0.64926(17) 0.03004(16) 0.49078(14) 0.0271(4) Uani d . 1
H H12 0.5866 0.0812 0.4889 0.032 Uiso calc R 1
C C13 0.6713(2) -0.03743(18) 0.57922(16) 0.0352(4) Uani d . 1
H H13 0.6234 -0.0320 0.6374 0.042 Uiso calc R 1
C C14 0.7621(2) -0.1117(2) 0.58266(18) 0.0431(5) Uani d . 1
H H14 0.7772 -0.1566 0.6433 0.052 Uiso calc R 1
C C15 0.8318(2) -0.1210(2) 0.49674(18) 0.0423(5) Uani d . 1
H H15 0.8940 -0.1728 0.4987 0.051 Uiso calc R 1
C C16 0.81032(17) -0.05452(17) 0.40873(16) 0.0307(4) Uani d . 1
H H16 0.8578 -0.0612 0.3504 0.037 Uiso calc R 1
C C21 0.60075(14) 0.22346(14) 0.31065(13) 0.0206(3) Uani d . 1
C C22 0.50795(16) 0.24133(16) 0.24879(16) 0.0290(4) Uani d . 1
H H22 0.4890 0.1843 0.1975 0.035 Uiso calc R 1
C C23 0.44245(17) 0.34282(19) 0.26175(19) 0.0368(4) Uani d . 1
H H23 0.3788 0.3545 0.2196 0.044 Uiso calc R 1
C C24 0.47023(17) 0.42631(18) 0.33594(18) 0.0344(4) Uani d . 1
H H24 0.4259 0.4955 0.3444 0.041 Uiso calc R 1
C C25 0.56295(16) 0.40925(16) 0.39822(15) 0.0294(4) Uani d . 1
H H25 0.5818 0.4669 0.4490 0.035 Uiso calc R 1
C C26 0.62809(15) 0.30801(15) 0.38628(13) 0.0231(3) Uani d . 1
H H26 0.6910 0.2962 0.4293 0.028 Uiso calc R 1
B B 0.66670(19) -0.0528(2) -0.08054(17) 0.0296(4) Uani d . 1
F F1 0.59061(13) -0.10780(13) -0.01281(10) 0.0465(3) Uani d . 1
F F2 0.72340(16) 0.03121(18) -0.02458(14) 0.0662(5) Uani d . 1
F F3 0.60793(12) -0.00064(12) -0.16008(10) 0.0379(3) Uani d . 1
F F4 0.73747(15) -0.13653(18) -0.11968(13) 0.0648(5) Uani d . 1
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Ag Ag -0.8971 1.1015 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P Ag F1 . . 148.19(4) y
P Ag C3 . 2_645 129.96(5) y
F1 Ag C3 . 2_645 81.56(6) y
C11 P C21 . . 108.03(8) ?
C11 P C1 . . 103.66(8) ?
C21 P C1 . . 102.57(7) ?
C11 P Ag . . 109.22(5) ?
C21 P Ag . . 113.41(6) ?
C1 P Ag . . 119.06(5) ?
C6 C1 C2 . . 119.71(15) ?
C6 C1 P . . 118.61(13) ?
C2 C1 P . . 121.63(12) ?
C3 C2 C1 . . 120.04(16) ?
C3 C2 H2 . . 120.0 ?
C1 C2 H2 . . 120.0 ?
C2 C3 C4 . . 119.63(18) ?
C2 C3 Ag . 2_655 85.52(11) ?
C4 C3 Ag . 2_655 98.12(12) ?
C2 C3 H3 . . 120.2 ?
C4 C3 H3 . . 120.2 ?
Ag C3 H3 2_655 . 86.4 ?
C5 C4 C3 . . 120.24(17) ?
C5 C4 H4 . . 119.9 ?
C3 C4 H4 . . 119.9 ?
C4 C5 C6 . . 120.39(17) ?
C4 C5 H5 . . 119.8 ?
C6 C5 H5 . . 119.8 ?
C1 C6 C5 . . 119.98(18) ?
C1 C6 H6 . . 120.0 ?
C5 C6 H6 . . 120.0 ?
C12 C11 C16 . . 119.30(16) ?
C12 C11 P . . 122.79(14) ?
C16 C11 P . . 117.64(13) ?
C11 C12 C13 . . 119.98(18) ?
C11 C12 H12 . . 120.0 ?
C13 C12 H12 . . 120.0 ?
C14 C13 C12 . . 120.43(19) ?
C14 C13 H13 . . 119.8 ?
C12 C13 H13 . . 119.8 ?
C13 C14 C15 . . 119.86(19) ?
C13 C14 H14 . . 120.1 ?
C15 C14 H14 . . 120.1 ?
C16 C15 C14 . . 120.0(2) ?
C16 C15 H15 . . 120.0 ?
C14 C15 H15 . . 120.0 ?
C15 C16 C11 . . 120.41(18) ?
C15 C16 H16 . . 119.8 ?
C11 C16 H16 . . 119.8 ?
C22 C21 C26 . . 119.49(16) ?
C22 C21 P . . 118.78(13) ?
C26 C21 P . . 121.51(13) ?
C21 C22 C23 . . 120.27(18) ?
C21 C22 H22 . . 119.9 ?
C23 C22 H22 . . 119.9 ?
C24 C23 C22 . . 120.00(19) ?
C24 C23 H23 . . 120.0 ?
C22 C23 H23 . . 120.0 ?
C23 C24 C25 . . 120.17(18) ?
C23 C24 H24 . . 119.9 ?
C25 C24 H24 . . 119.9 ?
C24 C25 C26 . . 120.16(18) ?
C24 C25 H25 . . 119.9 ?
C26 C25 H25 . . 119.9 ?
C25 C26 C21 . . 119.92(17) ?
C25 C26 H26 . . 120.0 ?
C21 C26 H26 . . 120.0 ?
F4 B F2 . . 110.9(2) ?
F4 B F3 . . 109.72(17) y
F2 B F3 . . 110.87(19) y
F4 B F1 . . 109.54(19) y
F2 B F1 . . 107.37(18) y
F3 B F1 . . 108.32(17) y
B F1 Ag . . 112.70(12) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag P . 2.3903(4) y
Ag F1 . 2.4242(13) y
Ag C3 2_645 2.5706(18) y
P C11 . 1.8163(17) ?
P C21 . 1.8182(17) ?
P C1 . 1.8219(17) ?
C1 C6 . 1.392(2) ?
C1 C2 . 1.403(2) ?
C2 C3 . 1.394(2) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.401(3) ?
C3 Ag 2_655 2.5706(18) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.380(3) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.396(3) ?
C5 H5 . 0.9500 ?
C6 H6 . 0.9500 ?
C11 C12 . 1.393(2) ?
C11 C16 . 1.398(2) ?
C12 C13 . 1.397(3) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.378(3) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.397(3) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.385(3) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C21 C22 . 1.390(2) ?
C21 C26 . 1.402(2) ?
C22 C23 . 1.398(3) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.383(3) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.391(3) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.391(2) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
B F4 . 1.367(3) y
B F2 . 1.372(3) y
B F3 . 1.380(2) y
B F1 . 1.411(3) y
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Ag F3 2.6912(14) 3_655 y
Ag F2 2.913(2) . y
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_publ_flag
Ag F1 B F2 -5.7(2) y
