#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:44:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179153 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/14/4311456.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_4311456
loop_
_publ_author_name
'Alexandra L. Pickering'
'De-Liang Long'
'Leroy Cronin'
_publ_section_title
;
 Coordination Networks through the Dimensions: From Discrete Clusters to
 1D, 2D, and 3D Silver(I) Coordination Polymers with Rigid Aliphatic Amino
 Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4953
_journal_page_last               4961
_journal_paper_doi               10.1021/ic049786i
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         '(C6 H9 Ag1 N3 +), (F6 P1 -)'
_chemical_formula_sum            'C6 H15 Ag F6 N3 P'
_chemical_formula_weight         382.05
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                104.974(2)
_cell_angle_beta                 100.175(3)
_cell_angle_gamma                98.015(2)
_cell_formula_units_Z            2
_cell_length_a                   6.7103(3)
_cell_length_b                   9.2963(4)
_cell_length_c                   9.9428(3)
_cell_measurement_reflns_used    5160
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.5
_cell_volume                     578.48(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 19'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11790
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.942
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
   P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.51
_refine_diff_density_rms         0.08
_refine_ls_extinction_coef       0.0068(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0223
_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/[σ²(Fo²)+(0.0242P)²+0.3916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0527
_reflns_number_gt                2109
_reflns_number_total             2288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049786isi20040503_095156_5.cif
_cod_data_source_block           Compound5
_cod_database_code               4311456
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag 0.15717(3) 0.25714(2) 0.34608(2) 0.02106(9) Uani 1 1 d . . .
N1 N 0.2316(3) 0.2640(3) 0.1345(2) 0.0224(5) Uani 1 1 d . . .
H1A H 0.1730 0.1696 0.0721 0.027 Uiso 1 1 calc R . .
H1B H 0.1577 0.3307 0.1047 0.027 Uiso 1 1 calc R . .
N2 N 0.8164(3) 0.1484(3) 0.3463(2) 0.0187(4) Uani 1 1 d . . .
H2B H 0.823(4) 0.144(3) 0.437(3) 0.022 Uiso 1 1 d . . .
H2C H 0.780(4) 0.064(3) 0.289(3) 0.022 Uiso 1 1 d . . .
N3 N 0.6948(4) 0.6682(2) 0.4137(2) 0.0196(4) Uani 1 1 d . . .
H3B H 0.783(5) 0.690(3) 0.377(3) 0.024 Uiso 1 1 d . . .
H3C H 0.606(5) 0.724(3) 0.399(3) 0.024 Uiso 1 1 d . . .
C1 C 0.4414(4) 0.3021(3) 0.1060(3) 0.0202(5) Uani 1 1 d . . .
H1 H 0.4252 0.2839 0.0007 0.024 Uiso 1 1 calc R . .
C2 C 0.5837(4) 0.2007(3) 0.1526(2) 0.0195(5) Uani 1 1 d . . .
H2A H 0.5102 0.0937 0.1140 0.023 Uiso 1 1 calc R . .
H2B H 0.7062 0.2109 0.1105 0.023 Uiso 1 1 calc R . .
C3 C 0.6559(3) 0.2373(3) 0.3135(2) 0.0166(5) Uani 1 1 d . . .
H3 H 0.5360 0.2093 0.3550 0.020 Uiso 1 1 calc R . .
C4 C 0.7473(4) 0.4063(3) 0.3802(3) 0.0169(5) Uani 1 1 d . . .
H4A H 0.7845 0.4283 0.4854 0.020 Uiso 1 1 calc R . .
H4B H 0.8753 0.4313 0.3475 0.020 Uiso 1 1 calc R . .
C5 C 0.5987(4) 0.5063(3) 0.3418(2) 0.0165(5) Uani 1 1 d . . .
H5 H 0.4723 0.4821 0.3783 0.020 Uiso 1 1 calc R . .
C6 C 0.5343(4) 0.4705(3) 0.1793(2) 0.0203(5) Uani 1 1 d . . .
H6A H 0.6565 0.4996 0.1420 0.024 Uiso 1 1 calc R . .
H6B H 0.4317 0.5320 0.1554 0.024 Uiso 1 1 calc R . .
P P 0.17247(10) -0.18198(8) 0.22356(7) 0.02065(15) Uani 1 1 d . . .
F1 F 0.1341(3) -0.32370(18) 0.08467(16) 0.0340(4) Uani 1 1 d . . .
F2 F 0.1950(3) -0.2933(2) 0.32255(17) 0.0374(4) Uani 1 1 d . . .
F3 F 0.4149(2) -0.1580(2) 0.23144(19) 0.0378(4) Uani 1 1 d . . .
F4 F 0.1483(2) -0.07095(18) 0.12525(17) 0.0307(4) Uani 1 1 d . . .
F5 F -0.0711(3) -0.2050(2) 0.2153(2) 0.0423(4) Uani 1 1 d . . .
F6 F 0.2101(3) -0.04100(19) 0.36372(17) 0.0417(5) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
_geom_angle_publ_flag
N1 Ag N3 141.10(8) . 2_666 ?
N1 Ag N2 118.09(8) . 1_455 ?
N3 Ag N2 100.77(8) 2_666 1_455 ?
C1 N1 Ag 126.84(15) . . ?
C3 N2 Ag 115.58(15) . 1_655 ?
C5 N3 Ag 119.25(15) . 2_666 ?
N1 C1 C2 111.5(2) . . ?
N1 C1 C6 110.1(2) . . ?
C2 C1 C6 111.4(2) . . ?
C3 C2 C1 113.9(2) . . ?
N2 C3 C2 109.3(2) . . ?
N2 C3 C4 108.95(19) . . ?
C2 C3 C4 110.7(2) . . ?
C5 C4 C3 112.48(19) . . ?
N3 C5 C4 109.55(19) . . ?
N3 C5 C6 113.0(2) . . ?
C4 C5 C6 109.8(2) . . ?
C5 C6 C1 112.4(2) . . ?
F3 P F1 90.17(10) . . ?
F3 P F4 90.45(9) . . ?
F1 P F4 90.21(9) . . ?
F3 P F6 90.07(10) . . ?
F1 P F6 179.42(10) . . ?
F4 P F6 90.32(9) . . ?
F3 P F5 179.59(11) . . ?
F1 P F5 89.97(10) . . ?
F4 P F5 89.16(9) . . ?
F6 P F5 89.80(11) . . ?
F3 P F2 89.98(10) . . ?
F1 P F2 89.93(9) . . ?
F4 P F2 179.55(10) . . ?
F6 P F2 89.54(9) . . ?
F5 P F2 90.41(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag N1 2.261(2) . ?
Ag N3 2.299(2) 2_666 ?
Ag N2 2.368(2) 1_455 ?
N1 C1 1.497(3) . ?
N2 C3 1.488(3) . ?
N2 Ag 2.368(2) 1_655 ?
N3 C5 1.484(3) . ?
N3 Ag 2.299(2) 2_666 ?
C1 C2 1.528(3) . ?
C1 C6 1.532(4) . ?
C2 C3 1.519(3) . ?
C3 C4 1.527(3) . ?
C4 C5 1.521(3) . ?
C5 C6 1.531(3) . ?
P F3 1.5960(17) . ?
P F1 1.5964(17) . ?
P F4 1.5998(16) . ?
P F6 1.6009(17) . ?
P F5 1.6031(17) . ?
P F2 1.6061(16) . ?
