#------------------------------------------------------------------------------
#$Date: 2016-06-17 04:48:19 +0300 (Fri, 17 Jun 2016) $
#$Revision: 183630 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/75/2107503.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_2107503
loop_
_publ_author_name
'Davarcı, Derya'
'Gür, Rüştü'
'Beşli, Serap'
'Şenkuytu, Elif'
'Zorlu, Yunus'
_publ_section_title
;
 Silver(I) coordination polymers assembled from flexible
 cyclotriphosphazene ligand: structures, topologies and investigation of
 the counteranion effects
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              344
_journal_page_last               356
_journal_paper_doi               10.1107/S2052520616002663
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'C30 H24 Ag N9 O6 P3, C F3 S O3'
_chemical_formula_sum            'C31 H24 Ag F3 N9 O9 P3 S'
_chemical_formula_weight         956.43
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   12.5705(11)
_cell_length_b                   12.5705(11)
_cell_length_c                   38.213(6)
_cell_measurement_reflns_used    126
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      24.6863
_cell_measurement_theta_min      1.9510
_cell_volume                     5229.3(10)
_computing_cell_refinement       'APEX2 (Bruker AXS)'
_computing_data_collection       'APEX2 (Bruker AXS)'
_computing_data_reduction        'SAINT (Bruker AXS)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material
'PLATON V1.16 (Spek, 2009), SHELXTL V6.14 (Bruker AXS)'
_computing_structure_refinement  'SHELXTL V6.14 (Bruker AXS)'
_computing_structure_solution    'SHELXTL V6.14 (Bruker AXS)'
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker APEX II QUAZAR three-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer QUAZAR mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            22685
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0281P)²+12.4135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                1901
_reflns_number_total             2067
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            xk5028sup1.cif
_cod_data_source_block           CCDC1422436
_cod_depositor_comments
'Adding full bibliography for 2107497--2107503.cif.'
_cod_original_cell_volume        5229.3(12)
_cod_database_code               2107503
_cod_database_fobs_code          2107503
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_occupancy
Ag Ag1 0.3333 0.6667 0.1667 0.03389(13) Uani d 1
Ag Ag2 0 0 0 0.03704(13) Uani d 1
P P1 0.19676(5) 0.55597(5) 0.01204(2) 0.02602(14) Uani d 1
O O2 0.08475(13) 0.46469(13) 0.03560(4) 0.0298(3) Uani d 1
O O1 0.13571(14) 0.51171(13) -0.02530(4) 0.0311(3) Uani d 1
N N1 0.22408(16) 0.69205(16) 0.01723(5) 0.0287(4) Uani d 1
N N2 0.02707(17) 0.18288(17) -0.03716(5) 0.0356(4) Uani d 1
N N3 0.15963(18) 0.51644(18) 0.12871(5) 0.0368(4) Uani d 1
C C4 0.08824(18) 0.44391(19) 0.07127(5) 0.0281(4) Uani d 1
C C9 0.09255(19) 0.3960(2) -0.04012(5) 0.0292(4) Uani d 1
C C10 0.0729(2) 0.2932(2) -0.02177(6) 0.0325(5) Uani d 1
H H10 0.0923 0.3007 0.0025 0.039 Uiso calc 1
C C3 0.0171(2) 0.3259(2) 0.08304(6) 0.0412(6) Uani d 1
H H3 -0.032 0.2608 0.0674 0.049 Uiso calc 1
C C1 0.0925(2) 0.4010(2) 0.13997(6) 0.0398(5) Uani d 1
H H1 0.0956 0.3848 0.1641 0.048 Uiso calc 1
C C6 0.0011(2) 0.1753(2) -0.07130(7) 0.0415(6) Uani d 1
H H6 -0.0329 0.0973 -0.0823 0.05 Uiso calc 1
C C5 0.1555(2) 0.5370(2) 0.09458(6) 0.0329(5) Uani d 1
H H5 0.2006 0.6189 0.0861 0.039 Uiso calc 1
C C2 0.0192(2) 0.3046(2) 0.11840(6) 0.0455(6) Uani d 1
H H2 -0.0295 0.2242 0.1277 0.055 Uiso calc 1
C C7 0.0210(3) 0.2744(3) -0.09122(7) 0.0474(6) Uani d 1
H H7 0.0025 0.2649 -0.1155 0.057 Uiso calc 1
C C8 0.0682(2) 0.3882(2) -0.07552(6) 0.0397(6) Uani d 1
H H8 0.0834 0.4586 -0.0886 0.048 Uiso calc 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N3 Ag1 N3 . 3_565 90.01(6)
N3 Ag1 N3 . 2_665 90.01(6)
N3 Ag1 N3 3_565 2_665 90.01(6)
N3 Ag1 N3 . 14_455 89.99(6)
N3 Ag1 N3 3_565 14_455 89.99(6)
N3 Ag1 N3 2_665 14_455 180.0
N3 Ag1 N3 . 13_565 180.0
N3 Ag1 N3 3_565 13_565 89.99(6)
N3 Ag1 N3 2_665 13_565 89.99(6)
N3 Ag1 N3 14_455 13_565 90.01(6)
N3 Ag1 N3 . 15 89.99(6)
N3 Ag1 N3 3_565 15 180.0
N3 Ag1 N3 2_665 15 89.99(6)
N3 Ag1 N3 14_455 15 90.01(6)
N3 Ag1 N3 13_565 15 90.01(6)
N2 Ag2 N2 10 11 92.54(6)
N2 Ag2 N2 10 2 87.46(6)
N2 Ag2 N2 11 2 180.00(11)
N2 Ag2 N2 10 12 92.53(6)
N2 Ag2 N2 11 12 92.53(6)
N2 Ag2 N2 2 12 87.47(6)
N2 Ag2 N2 10 3 87.47(6)
N2 Ag2 N2 11 3 87.47(6)
N2 Ag2 N2 2 3 92.53(6)
N2 Ag2 N2 12 3 180.00(9)
N2 Ag2 N2 10 . 180.0
N2 Ag2 N2 11 . 87.47(6)
N2 Ag2 N2 2 . 92.53(6)
N2 Ag2 N2 12 . 87.47(6)
N2 Ag2 N2 3 . 92.53(6)
O2 P1 N1 . . 110.33(9)
O2 P1 N1 . 2_665 109.99(9)
N1 P1 N1 . 2_665 117.11(12)
O2 P1 O1 . . 99.14(8)
N1 P1 O1 . . 107.35(9)
N1 P1 O1 2_665 . 111.40(9)
C4 O2 P1 . . 126.43(13)
C9 O1 P1 . . 126.91(13)
P1 N1 P1 . 3_565 119.80(11)
C6 N2 C10 . . 117.7(2)
C6 N2 Ag2 . . 123.79(15)
C10 N2 Ag2 . . 118.54(15)
C1 N3 C5 . . 117.5(2)
C1 N3 Ag1 . . 118.09(15)
C5 N3 Ag1 . . 121.44(15)
C3 C4 C5 . . 120.0(2)
C3 C4 O2 . . 117.36(19)
C5 C4 O2 . . 122.57(19)
C8 C9 C10 . . 120.1(2)
C8 C9 O1 . . 115.47(19)
C10 C9 O1 . . 124.40(19)
N2 C10 C9 . . 121.9(2)
C4 C3 C2 . . 117.8(2)
N3 C1 C2 . . 123.2(2)
N2 C6 C7 . . 123.4(2)
N3 C5 C4 . . 122.3(2)
C1 C2 C3 . . 119.1(2)
C6 C7 C8 . . 119.2(2)
C9 C8 C7 . . 117.7(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ag1 N3 . 2.5128(19)
Ag1 N3 3_565 2.5129(19)
Ag1 N3 2_665 2.5129(19)
Ag1 N3 14_455 2.5129(19)
Ag1 N3 13_565 2.5129(19)
Ag1 N3 15 2.5129(19)
Ag2 N2 10 2.576(2)
Ag2 N2 11 2.576(2)
Ag2 N2 2 2.576(2)
Ag2 N2 12 2.576(2)
Ag2 N2 3 2.576(2)
Ag2 N2 . 2.576(2)
P1 O2 . 1.5792(15)
P1 N1 . 1.5797(18)
P1 N1 2_665 1.5824(18)
P1 O1 . 1.5836(15)
O2 C4 . 1.393(3)
O1 C9 . 1.393(3)
N1 P1 3_565 1.5824(18)
N2 C6 . 1.337(3)
N2 C10 . 1.343(3)
N3 C1 . 1.333(3)
N3 C5 . 1.335(3)
C4 C3 . 1.370(3)
C4 C5 . 1.374(3)
C9 C8 . 1.379(3)
C9 C10 . 1.380(3)
C3 C2 . 1.380(3)
C1 C2 . 1.371(4)
C6 C7 . 1.372(4)
C7 C8 . 1.382(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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N1 P1 O2 C4 . . -79.60(18)
N1 P1 O2 C4 2_665 . 51.09(18)
O1 P1 O2 C4 . . 167.95(16)
O2 P1 O1 C9 . . -62.66(18)
N1 P1 O1 C9 . . -177.43(16)
N1 P1 O1 C9 2_665 . 53.13(19)
O2 P1 N1 P1 . 3_565 151.32(11)
N1 P1 N1 P1 2_665 3_565 24.5(2)
O1 P1 N1 P1 . 3_565 -101.62(13)
P1 O2 C4 C3 . . -142.00(18)
P1 O2 C4 C5 . . 40.7(3)
P1 O1 C9 C8 . . -166.40(16)
P1 O1 C9 C10 . . 14.2(3)
C6 N2 C10 C9 . . 0.3(3)
Ag2 N2 C10 C9 . . 178.57(16)
C8 C9 C10 N2 . . -1.8(3)
O1 C9 C10 N2 . . 177.64(19)
C5 C4 C3 C2 . . -2.1(4)
O2 C4 C3 C2 . . -179.5(2)
C5 N3 C1 C2 . . -1.0(4)
Ag1 N3 C1 C2 . . -161.6(2)
C10 N2 C6 C7 . . 1.2(4)
Ag2 N2 C6 C7 . . -176.96(19)
C1 N3 C5 C4 . . -1.9(3)
Ag1 N3 C5 C4 . . 158.02(16)
C3 C4 C5 N3 . . 3.5(3)
O2 C4 C5 N3 . . -179.22(19)
N3 C1 C2 C3 . . 2.3(4)
C4 C3 C2 C1 . . -0.7(4)
N2 C6 C7 C8 . . -1.2(4)
C10 C9 C8 C7 . . 1.8(3)
O1 C9 C8 C7 . . -177.7(2)
C6 C7 C8 C9 . . -0.3(4)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.191 135 74 ' '
2 0.000 0.000 0.809 135 74 ' '
3 0.333 0.667 0.476 136 74 ' '
4 0.333 0.667 0.858 136 74 ' '
5 0.667 0.333 0.142 136 74 ' '
6 0.667 0.333 0.524 136 74 ' '
