#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/01/7210192.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_7210192
loop_
_publ_author_name
'Ainscough, Eric W.'
'Brodie, Andrew M.'
'Davidson, Ross J.'
'Jameson, Geoffrey B.'
'Otter, Carl A.'
_publ_section_title
;
 Flexible pyridyloxy-substituted cyclotetraphosphazene platforms linked by
 silver(i)
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              4379
_journal_paper_doi               10.1039/c3ce40395e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         '2(C21 H16 Ag F3 N6 O7 P2 S), 2(C2), 0.5(O2)'
_chemical_formula_sum            'C46 H32 Ag2 F6 N12 O15 P4 S2'
_chemical_formula_weight         1510.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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                110.32(3)
_cell_angle_beta                 91.58(3)
_cell_angle_gamma                92.00(3)
_cell_formula_units_Z            1
_cell_length_a                   8.8370(18)
_cell_length_b                   12.822(3)
_cell_length_c                   13.162(3)
_cell_measurement_temperature    200(2)
_cell_volume                     1396.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0877
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24098
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.733145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5114
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0301P)²+1.2154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                4964
_reflns_number_total             5114
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40395e.txt
_cod_data_source_block           ag2otf2n
_cod_original_cell_volume        1396.4(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C46 H32 Ag2 F6 N12 O15 P4 S2 '
_cod_database_code               7210192
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_group
Ag1 Ag 1.105597(16) 0.261324(11) 0.787552(12) 0.01536(7) Uani 1 1 d . .
N31 N 0.84808(19) 0.20351(14) 0.71560(15) 0.0151(4) Uani 1 1 d . .
C31 C 0.7398(2) 0.26162(15) 0.77340(17) 0.0125(4) Uani 1 1 d . .
O3 O 0.79695(15) 0.36049(11) 0.84997(12) 0.0135(3) Uani 1 1 d . .
N2 N 0.62223(19) 0.40699(13) 1.00930(14) 0.0125(3) Uani 1 1 d . .
C32 C 0.5871(2) 0.22877(17) 0.76008(18) 0.0155(4) Uani 1 1 d . .
C33 C 0.5464(2) 0.12829(17) 0.67836(19) 0.0179(4) Uani 1 1 d . .
C34 C 0.6572(3) 0.06683(17) 0.61534(19) 0.0208(5) Uani 1 1 d . .
C35 C 0.8064(3) 0.10686(17) 0.63618(18) 0.0193(5) Uani 1 1 d . .
O9A O 1.011(2) 0.4842(13) 0.4884(19) 0.063(3) Uani 0.235(5) 1 d PDU 1
P2 P 0.69968(6) 0.45533(4) 0.92931(4) 0.01018(11) Uani 1 1 d . .
P1 P 0.44008(6) 0.55176(4) 0.87401(4) 0.01067(12) Uani 1 1 d . .
S1 S 0.87682(6) 0.04297(4) 0.29899(4) 0.01545(12) Uani 1 1 d . .
N21 N 0.6363(2) 0.73279(16) 0.77725(16) 0.0205(4) Uani 1 1 d . .
C21 C 0.5430(2) 0.73540(16) 0.85358(18) 0.0140(4) Uani 1 1 d . .
C22 C 0.5423(3) 0.81590(18) 0.95531(19) 0.0221(5) Uani 1 1 d . .
H22 H 0.4709 0.8131 1.0051 0.027 Uiso 1 1 calc R .
C24 C 0.7549(3) 0.9013(2) 0.9025(2) 0.0308(6) Uani 1 1 d . .
H24 H 0.8303 0.9576 0.9172 0.037 Uiso 1 1 calc R .
C25 C 0.7431(3) 0.8166(2) 0.8031(2) 0.0261(5) Uani 1 1 d . .
H25 H 0.8122 0.8174 0.7512 0.031 Uiso 1 1 calc R .
C23 C 0.6529(3) 0.90108(19) 0.9799(2) 0.0308(6) Uani 1 1 d . .
H23 H 0.6583 0.9573 1.0475 0.037 Uiso 1 1 calc R .
N41 N 0.9423(2) 0.71343(14) 1.03904(14) 0.0138(4) Uani 1 1 d . .
C41 C 0.9139(2) 0.61611(16) 0.96083(17) 0.0125(4) Uani 1 1 d . .
C42 C 0.9658(2) 0.58771(17) 0.85739(18) 0.0183(4) Uani 1 1 d . .
H42 H 0.9419 0.5182 0.8052 0.022 Uiso 1 1 calc R .
C43 C 1.0546(3) 0.66663(18) 0.83428(19) 0.0195(5) Uani 1 1 d . .
H43 H 1.0920 0.6512 0.7655 0.023 Uiso 1 1 calc R .
C44 C 1.0876(3) 0.76921(18) 0.9146(2) 0.0204(5) Uani 1 1 d . .
H44 H 1.1481 0.8232 0.9008 0.025 Uiso 1 1 calc R .
C45 C 1.0293(3) 0.78950(17) 1.01479(19) 0.0196(5) Uani 1 1 d . .
H45 H 1.0507 0.8586 1.0683 0.024 Uiso 1 1 calc R .
O10 O 0.91230(19) 0.02448(13) 0.18838(14) 0.0266(4) Uani 1 1 d . .
O11 O 0.98271(19) 0.11547(13) 0.37964(15) 0.0295(4) Uani 1 1 d . .
O12 O 0.82454(18) -0.05593(12) 0.31966(14) 0.0228(4) Uani 1 1 d . .
C1 C 0.7056(3) 0.12305(18) 0.31598(19) 0.0196(5) Uani 1 1 d . .
F3 F 0.73345(17) 0.22115(11) 0.30424(13) 0.0302(3) Uani 1 1 d . .
F2 F 0.65026(18) 0.14282(12) 0.41359(12) 0.0331(3) Uani 1 1 d . .
F1 F 0.59564(16) 0.06868(12) 0.24331(13) 0.0320(3) Uani 1 1 d . .
O2 O 0.43171(16) 0.64742(11) 0.82411(12) 0.0136(3) Uani 1 1 d . .
O4 O 0.83245(16) 0.54093(11) 0.99549(12) 0.0135(3) Uani 1 1 d . .
N1 N 0.60323(19) 0.50516(13) 0.85641(14) 0.0131(4) Uani 1 1 d . .
O1 O 0.31609(16) 0.46359(11) 0.79827(12) 0.0139(3) Uani 1 1 d . .
N11 N 0.2404(2) 0.30446(14) 0.66566(15) 0.0147(4) Uani 1 1 d . .
C11 C 0.3291(2) 0.39635(16) 0.69137(17) 0.0137(4) Uani 1 1 d . .
C14 C 0.3245(3) 0.25363(19) 0.48508(19) 0.0239(5) Uani 1 1 d . .
H14 H 0.3202 0.2037 0.4141 0.029 Uiso 1 1 calc R .
C12 C 0.4211(3) 0.42342(18) 0.62022(19) 0.0223(5) Uani 1 1 d . .
H12 H 0.4822 0.4885 0.6424 0.027 Uiso 1 1 calc R .
C13 C 0.4185(3) 0.3496(2) 0.5146(2) 0.0269(5) Uani 1 1 d . .
H13 H 0.4789 0.3641 0.4638 0.032 Uiso 1 1 calc R .
H32 H 0.5152 0.2720 0.8039 0.032 Uiso 1 1 d R .
C15 C 0.2386(3) 0.23358(18) 0.56165(18) 0.0196(5) Uani 1 1 d . .
H15 H 0.1767 0.1689 0.5416 0.024 Uiso 1 1 calc R .
H33 H 0.4455 0.1025 0.6661 0.024 Uiso 1 1 d R .
H34 H 0.6318 -0.0003 0.5598 0.024 Uiso 1 1 d R .
H35 H 0.8809 0.0655 0.5937 0.024 Uiso 1 1 d R .
C92A C 0.8554(9) 0.4689(6) 0.5318(8) 0.058(2) Uani 0.471(9) 1 d PDU 1
C91A C 0.8722(10) 0.3789(6) 0.5769(6) 0.042(2) Uani 0.471(9) 1 d PDU 1
O9B O 0.9429(11) 0.5026(8) 0.4530(9) 0.044(2) Uani 0.265(5) 1 d PDU 2
C92B C 0.9539(8) 0.4233(6) 0.5140(7) 0.060(2) Uani 0.529(9) 1 d PDU 2
C91B C 0.8203(12) 0.4145(9) 0.5693(8) 0.074(3) Uani 0.529(9) 1 d PDU 2
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N11 Ag1 N41 150.14(7) 1_655 2_767
N11 Ag1 N31 109.72(7) 1_655 .
N41 Ag1 N31 96.29(7) 2_767 .
N11 Ag1 O12 84.92(6) 1_655 2_756
N41 Ag1 O12 111.81(6) 2_767 2_756
N31 Ag1 O12 86.51(6) . 2_756
C31 N31 C35 117.45(18) . .
C31 N31 Ag1 115.92(13) . .
C35 N31 Ag1 125.26(14) . .
N31 C31 O3 111.73(17) . .
N31 C31 C32 124.77(18) . .
O3 C31 C32 123.50(18) . .
O3 C31 Ag1 70.43(10) . .
C32 C31 Ag1 163.29(14) . .
C31 O3 P2 126.03(13) . .
C31 O3 Ag1 84.34(11) . .
P2 O3 Ag1 149.08(8) . .
P2 N2 P1 139.42(11) . 2_667
C31 C32 C33 116.92(19) . .
C31 C32 H32 121.5 . .
C33 C32 H32 121.6 . .
C34 C33 C32 119.5(2) . .
C34 C33 H33 120.2 . .
C32 C33 H33 120.3 . .
C33 C34 C35 118.87(19) . .
C33 C34 H34 120.6 . .
C35 C34 H34 120.5 . .
N31 C35 C34 122.5(2) . .
N31 C35 H35 118.7 . .
C34 C35 H35 118.8 . .
O9A O9A C92A 100(4) 2_766 2_766
O9A O9A C92A 63(4) 2_766 .
C92A O9A C92A 162.6(11) 2_766 .
N2 P2 N1 120.95(9) . .
N2 P2 O4 107.54(9) . .
N1 P2 O4 111.19(9) . .
N2 P2 O3 108.03(9) . .
N1 P2 O3 107.10(9) . .
O4 P2 O3 99.97(8) . .
N2 P1 N1 119.41(10) 2_667 .
N2 P1 O2 109.72(9) 2_667 .
N1 P1 O2 107.84(9) . .
N2 P1 O1 106.54(9) 2_667 .
N1 P1 O1 111.15(9) . .
O2 P1 O1 100.55(8) . .
O10 S1 O11 115.50(11) . .
O10 S1 O12 114.69(10) . .
O11 S1 O12 114.98(11) . .
O10 S1 C1 102.99(11) . .
O11 S1 C1 103.62(10) . .
O12 S1 C1 102.54(10) . .
C21 N21 C25 115.8(2) . .
N21 C21 C22 126.3(2) . .
N21 C21 O2 114.61(18) . .
C22 C21 O2 119.0(2) . .
C21 C22 C23 116.8(2) . .
C21 C22 H22 121.6 . .
C23 C22 H22 121.6 . .
C25 C24 C23 118.9(2) . .
C25 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
N21 C25 C24 123.2(2) . .
N21 C25 H25 118.4 . .
C24 C25 H25 118.4 . .
C24 C23 C22 119.0(2) . .
C24 C23 H23 120.5 . .
C22 C23 H23 120.5 . .
C41 N41 C45 116.92(19) . .
C41 N41 Ag1 121.55(14) . 2_767
C45 N41 Ag1 120.13(14) . 2_767
N41 C41 C42 124.84(19) . .
N41 C41 O4 112.69(18) . .
C42 C41 O4 122.36(18) . .
C42 C41 Ag1 160.01(15) . 2_767
O4 C41 Ag1 75.68(11) . 2_767
C41 C42 C43 117.3(2) . .
C41 C42 H42 121.3 . .
C43 C42 H42 121.3 . .
C42 C43 C44 119.4(2) . .
C42 C43 H43 120.3 . .
C44 C43 H43 120.3 . .
C45 C44 C43 118.7(2) . .
C45 C44 H44 120.6 . .
C43 C44 H44 120.6 . .
N41 C45 C44 122.8(2) . .
C44 C45 Ag1 158.57(15) . 2_767
N41 C45 H45 118.6 . .
C44 C45 H45 118.6 . .
Ag1 C45 H45 81.4 2_767 .
S1 O12 Ag1 126.45(10) . 2_756
F2 C1 F3 107.66(18) . .
F2 C1 F1 106.88(19) . .
F3 C1 F1 107.51(19) . .
F2 C1 S1 111.59(16) . .
F3 C1 S1 111.39(16) . .
F1 C1 S1 111.57(15) . .
C21 O2 P1 120.37(13) . .
C41 O4 P2 126.62(13) . .
C41 O4 Ag1 78.66(10) . 2_767
P2 O4 Ag1 140.68(8) . 2_767
P1 N1 P2 128.91(12) . .
C11 O1 P1 127.23(14) . .
C11 O1 Ag1 79.31(11) . 1_455
P1 O1 Ag1 142.68(8) . 1_455
C11 N11 C15 117.31(19) . .
C11 N11 Ag1 122.56(14) . 1_455
C15 N11 Ag1 120.07(14) . 1_455
N11 C11 C12 124.62(19) . .
N11 C11 O1 111.67(18) . .
C12 C11 O1 123.70(18) . .
C12 C11 Ag1 161.07(15) . 1_455
O1 C11 Ag1 75.15(11) . 1_455
C15 C14 C13 119.2(2) . .
C15 C14 H14 120.4 . .
C13 C14 H14 120.4 . .
C11 C12 C13 117.2(2) . .
C11 C12 H12 121.4 . .
C13 C12 H12 121.4 . .
C12 C13 C14 119.3(2) . .
C12 C13 H13 120.3 . .
C14 C13 H13 120.3 . .
N11 C15 C14 122.4(2) . .
C14 C15 Ag1 160.23(16) . 1_455
N11 C15 H15 118.8 . .
C14 C15 H15 118.8 . .
Ag1 C15 H15 80.9 1_455 .
O9A C92A C91A 115.5(14) 2_766 .
C91A C92A O9A 105.3(10) . .
C92B O9B C92B 109.7(8) 2_766 .
C92B O9B O9B 62.4(8) 2_766 2_766
C92B O9B O9B 47.3(5) . 2_766
O9B C92B C91B 126.3(9) 2_766 .
O9B C92B O9B 70.3(9) 2_766 .
C91B C92B O9B 113.5(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N11 2.231(2) 1_655
Ag1 N41 2.2456(19) 2_767
Ag1 N31 2.4292(19) .
Ag1 O12 2.6246(17) 2_756
N31 C31 1.321(3) .
N31 C35 1.346(3) .
C31 O3 1.385(2) .
C31 C32 1.387(3) .
O3 P2 1.5965(15) .
N2 P2 1.5571(19) .
N2 P1 1.5635(19) 2_667
C32 C33 1.389(3) .
C32 H32 0.9308 .
C33 C34 1.383(3) .
C33 H33 0.9297 .
C34 C35 1.383(3) .
C34 H34 0.9305 .
C35 H35 0.9307 .
O9A O9A 0.47(3) 2_766
O9A C92A 1.382(19) 2_766
O9A C92A 1.533(15) .
P2 N1 1.5729(18) .
P2 O4 1.5904(15) .
P1 N2 1.5635(19) 2_667
P1 N1 1.5722(18) .
P1 O2 1.5826(15) .
P1 O1 1.5946(16) .
S1 O10 1.4369(18) .
S1 O11 1.4372(18) .
S1 O12 1.4495(16) .
S1 C1 1.833(2) .
N21 C21 1.310(3) .
N21 C25 1.349(3) .
C21 C22 1.378(3) .
C21 O2 1.410(2) .
C22 C23 1.384(3) .
C22 H22 0.9300 .
C24 C25 1.378(4) .
C24 C23 1.379(4) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C23 H23 0.9300 .
N41 C41 1.323(3) .
N41 C45 1.350(3) .
N41 Ag1 2.2456(19) 2_767
C41 C42 1.378(3) .
C41 O4 1.390(2) .
C41 Ag1 3.147(2) 2_767
C42 C43 1.380(3) .
C42 H42 0.9300 .
C43 C44 1.387(3) .
C43 H43 0.9300 .
C44 C45 1.371(3) .
C44 H44 0.9300 .
C45 Ag1 3.148(2) 2_767
C45 H45 0.9300 .
O12 Ag1 2.6246(17) 2_756
C1 F2 1.331(3) .
C1 F3 1.335(3) .
C1 F1 1.336(3) .
O4 Ag1 3.1098(19) 2_767
O1 C11 1.382(2) .
O1 Ag1 3.0985(17) 1_455
N11 C11 1.327(3) .
N11 C15 1.354(3) .
N11 Ag1 2.231(2) 1_455
C11 C12 1.381(3) .
C11 Ag1 3.150(2) 1_455
C14 C15 1.366(4) .
C14 C13 1.391(3) .
C14 H14 0.9300 .
C12 C13 1.382(3) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C15 Ag1 3.136(2) 1_455
C15 H15 0.9300 .
C92A O9A 1.38(2) 2_766
C92A C91A 1.478(9) .
O9B C92B 1.246(13) 2_766
O9B C92B 1.503(11) .
O9B O9B 1.60(2) 2_766
C92B O9B 1.246(13) 2_766
C92B C91B 1.426(11) .
