#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:40:04 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180150 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/47/7104743.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_7104743
loop_
_publ_author_name
'Duriska, Martin B'
'Neville, Suzanne M'
'Batten, Stuart R'
_publ_section_title
;
 Variable length ligands: a new class of bridging ligands for
 supramolecular chemistry and crystal engineering.
;
_journal_issue                   37
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5579
_journal_page_last               5581
_journal_paper_doi               10.1039/b910994c
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C24 H36 Ag2 N4 O4, 2(C F3 O3 S)'
_chemical_formula_sum            'C26 H36 Ag2 F6 N4 O10 S2'
_chemical_formula_weight         958.45
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             '9 November 2005'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   26.5762(4)
_cell_length_b                   26.5762(4)
_cell_length_c                   26.1635(9)
_cell_measurement_reflns_used    111
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.278
_cell_measurement_theta_min      2.357
_cell_volume                     16003.4(6)
_computing_cell_refinement       'SMART (BrukerAXS, 1997)'
_computing_data_collection       'SMART (BrukerAXS, 1997)'
_computing_data_reduction        'SAINT+ (BrukerAXS, 1997)'
_computing_molecular_graphics    'MERCURY 1.4 (Bruno et al., 2002)'
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'
_computing_structure_refinement  X-SEED
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex II'
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            28839
_diffrn_reflns_theta_full        31.48
_diffrn_reflns_theta_max         31.48
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.7359
_exptl_absorpt_correction_T_min  0.6952
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8640
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         1.556
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5905
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0664
_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)+(0.0908P)²+74.4046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1799
_reflns_number_gt                4709
_reflns_number_total             5905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910994c.txt
_cod_data_source_block           C
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7104743
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'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-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'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+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-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+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-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+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'
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
Ag1 Ag 0.075281(15) 0.3333 0.0833 0.03027(13) Uani 1 2 d S . .
S1 S 0.18229(18) 0.48972(17) 0.28614(13) 0.0435(7) Uani 0.612(6) 1 d P A 1
F1 F 0.2687(3) 0.5389(3) 0.2204(3) 0.088(3) Uani 0.612(6) 1 d P A 1
O1 O -0.03587(19) 0.2929(3) 0.03948(18) 0.0741(14) Uani 1 1 d . . .
N1 N 0.01971(15) 0.23359(18) 0.09010(12) 0.0362(8) Uani 1 1 d . . .
C1 C -0.0643(4) 0.3278(6) 0.0553(4) 0.118(4) Uani 1 1 d . . .
H1A H -0.0458 0.3652 0.0368 0.142 Uiso 1 1 calc R . .
H1B H -0.1059 0.3062 0.0459 0.142 Uiso 1 1 calc R . .
Ag2 Ag 0.1667 0.3333 0.3333 0.05100(19) Uani 1 2 d S . .
S2 S 0.1948(5) 0.4884(5) 0.2885(5) 0.116(5) Uani 0.388(6) 1 d PD A 2
F2 F 0.2913(3) 0.5692(4) 0.2950(5) 0.116(4) Uani 0.612(6) 1 d P A 1
O2 O 0.13874(13) 0.29325(13) 0.04247(10) 0.0310(6) Uani 1 1 d . . .
N2 N 0.11560(16) 0.29715(19) 0.26585(13) 0.0423(9) Uani 1 1 d . . .
C2 C -0.0670(2) 0.2363(4) 0.05453(19) 0.067(2) Uani 1 1 d . . .
H2A H -0.1008 0.2148 0.0316 0.080 Uiso 1 1 calc R . .
H2B H -0.0817 0.2341 0.0897 0.080 Uiso 1 1 calc R . .
F3 F 0.2402(4) 0.5954(4) 0.2486(5) 0.115(3) Uani 0.612(6) 1 d PU A 1
O3 O 0.1474(4) 0.4733(4) 0.2418(3) 0.0510(17) Uani 0.612(6) 1 d P A 1
C3 C -0.0295(2) 0.2096(3) 0.05290(18) 0.0523(13) Uani 1 1 d . . .
H3A H -0.0133 0.2144 0.0180 0.063 Uiso 1 1 calc R . .
H3B H -0.0541 0.1674 0.0593 0.063 Uiso 1 1 calc R . .
F4 F 0.2667(8) 0.5529(8) 0.3550(7) 0.150(7) Uani 0.388(6) 1 d PDU A 2
O4 O 0.2015(3) 0.4487(4) 0.3001(4) 0.058(2) Uani 0.612(6) 1 d P A 1
C4 C 0.0566(2) 0.2072(2) 0.07953(17) 0.0423(10) Uani 1 1 d . . .
H4A H 0.0310 0.1652 0.0731 0.051 Uiso 1 1 calc R . .
H4B H 0.0799 0.2112 0.1104 0.051 Uiso 1 1 calc R . .
F5 F 0.1823(12) 0.5367(14) 0.3636(11) 0.42(3) Uani 0.388(6) 1 d PDU A 2
O5 O 0.1625(5) 0.5143(5) 0.3251(3) 0.101(3) Uani 0.612(6) 1 d P A 1
C5 C 0.0973(2) 0.2335(2) 0.03474(16) 0.0389(9) Uani 1 1 d . . .
H5A H 0.1181 0.2118 0.0290 0.047 Uiso 1 1 calc R . .
H5B H 0.0744 0.2295 0.0037 0.047 Uiso 1 1 calc R . .
F6 F 0.2379(9) 0.5961(6) 0.3072(9) 0.154(8) Uani 0.388(6) 1 d PD A 2
O6 O 0.1774(14) 0.4371(7) 0.3127(10) 0.171(16) Uani 0.388(6) 1 d PD A 2
C6 C 0.18511(18) 0.30226(18) 0.07576(15) 0.0327(8) Uani 1 1 d . . .
H6A H 0.2120 0.2925 0.0580 0.039 Uiso 1 1 calc R . .
H6B H 0.1695 0.2772 0.1064 0.039 Uiso 1 1 calc R . .
O7 O 0.2505(12) 0.5042(18) 0.2593(14) 0.44(4) Uani 0.388(6) 1 d PDU A 2
C7 C -0.0057(2) 0.2150(2) 0.14278(16) 0.0466(12) Uani 1 1 d . . .
H7A H -0.0229 0.1724 0.1459 0.056 Uiso 1 1 calc R . .
H7B H -0.0373 0.2240 0.1473 0.056 Uiso 1 1 calc R . .
O8 O 0.1581(13) 0.4897(12) 0.2515(10) 0.171(15) Uani 0.388(6) 1 d PDU A 2
C8 C 0.03895(18) 0.2445(2) 0.18475(14) 0.0389(10) Uani 1 1 d . . .
C9 C 0.0625(2) 0.2160(2) 0.21090(17) 0.0486(12) Uani 1 1 d . . .
H9 H 0.0529 0.1778 0.2012 0.058 Uiso 1 1 calc R . .
C10 C 0.1001(3) 0.2430(3) 0.25113(18) 0.0494(12) Uani 1 1 d . . .
H10 H 0.1154 0.2225 0.2690 0.059 Uiso 1 1 calc R . .
C11 C 0.0938(2) 0.3258(2) 0.24007(16) 0.0406(10) Uani 1 1 d . . .
H11 H 0.1054 0.3646 0.2496 0.049 Uiso 1 1 calc R . .
C12 C 0.0550(2) 0.3003(2) 0.20000(15) 0.0417(10) Uani 1 1 d . . .
H12 H 0.0394 0.3212 0.1831 0.050 Uiso 1 1 calc R . .
C13 C 0.2503(5) 0.5520(4) 0.2630(7) 0.092(5) Uani 0.612(6) 1 d P A 1
C14 C 0.2204(10) 0.5448(8) 0.3285(8) 0.177(16) Uiso 0.388(6) 1 d PD A 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'
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
_geom_angle_publ_flag
N1 Ag1 N1 172.48(19) . 16_554 ?
O3 S1 O5 112.7(6) . . ?
O3 S1 O4 113.3(5) . . ?
O5 S1 O4 120.2(7) . . ?
O3 S1 C13 101.9(7) . . ?
O5 S1 C13 103.9(6) . . ?
O4 S1 C13 101.6(6) . . ?
C2 O1 C1 112.5(6) . . ?
C4 N1 C3 108.7(4) . . ?
C4 N1 C7 108.0(4) . . ?
C3 N1 C7 107.6(3) . . ?
C4 N1 Ag1 109.4(3) . . ?
C3 N1 Ag1 111.2(3) . . ?
C7 N1 Ag1 111.9(3) . . ?
C1 C1 O1 111.2(7) 16_554 . ?
C1 C1 H1A 109.4 16_554 . ?
O1 C1 H1A 109.4 . . ?
C1 C1 H1B 109.4 16_554 . ?
O1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N2 Ag2 N2 179.993(1) . 31 ?
O6 S2 O8 117.4(15) . . ?
O6 S2 O7 107.8(15) . . ?
O8 S2 O7 103.9(15) . . ?
O6 S2 C14 113.1(12) . . ?
O8 S2 C14 113.1(13) . . ?
O7 S2 C14 99.3(13) . . ?
C5 O2 C6 113.3(3) . . ?
C10 N2 C11 118.4(4) . . ?
C10 N2 Ag2 120.4(3) . . ?
C11 N2 Ag2 121.0(3) . . ?
O1 C2 C3 109.8(4) . . ?
O1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
O1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C2 C3 N1 115.5(5) . . ?
C2 C3 H3A 108.4 . . ?
N1 C3 H3A 108.4 . . ?
C2 C3 H3B 108.4 . . ?
N1 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
N1 C4 C5 114.5(4) . . ?
N1 C4 H4A 108.6 . . ?
C5 C4 H4A 108.6 . . ?
N1 C4 H4B 108.6 . . ?
C5 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
O2 C5 C4 112.5(3) . . ?
O2 C5 H5A 109.1 . . ?
C4 C5 H5A 109.1 . . ?
O2 C5 H5B 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
O2 C6 C6 107.6(3) . 16_554 ?
O2 C6 H6A 110.2 . . ?
C6 C6 H6A 110.2 16_554 . ?
O2 C6 H6B 110.2 . . ?
C6 C6 H6B 110.2 16_554 . ?
H6A C6 H6B 108.5 . . ?
N1 C7 C8 112.7(4) . . ?
N1 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C12 117.7(4) . . ?
C9 C8 C7 121.8(5) . . ?
C12 C8 C7 120.4(5) . . ?
C10 C9 C8 120.1(5) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
N2 C10 C9 122.2(5) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
N2 C11 C12 121.9(5) . . ?
N2 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C8 C12 C11 119.8(5) . . ?
C8 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
F2 C13 F1 106.5(10) . . ?
F2 C13 F3 112.2(11) . . ?
F1 C13 F3 104.0(14) . . ?
F2 C13 S1 112.9(12) . . ?
F1 C13 S1 111.3(8) . . ?
F3 C13 S1 109.5(8) . . ?
F5 C14 F6 107.9(18) . . ?
F5 C14 F4 103.7(17) . . ?
F6 C14 F4 103.5(15) . . ?
F5 C14 S2 111.0(16) . . ?
F6 C14 S2 116.0(14) . . ?
F4 C14 S2 113.7(15) . . ?
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
Ag1 N1 2.308(4) . ?
Ag1 N1 2.307(4) 16_554 ?
S1 O3 1.411(8) . ?
S1 O5 1.446(9) . ?
S1 O4 1.464(8) . ?
S1 C13 1.838(12) . ?
F1 C13 1.332(17) . ?
O1 C2 1.363(9) . ?
O1 C1 1.515(12) . ?
N1 C4 1.490(7) . ?
N1 C3 1.493(5) . ?
N1 C7 1.505(5) . ?
C1 C1 1.487(19) 16_554 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
Ag2 N2 2.140(4) . ?
Ag2 N2 2.140(4) 31 ?
S2 O6 1.358(15) . ?
S2 O8 1.387(15) . ?
S2 O7 1.527(17) . ?
S2 C14 1.67(2) . ?
F2 C13 1.264(18) . ?
O2 C5 1.423(6) . ?
O2 C6 1.428(5) . ?
N2 C10 1.340(7) . ?
N2 C11 1.346(7) . ?
C2 C3 1.485(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
F3 C13 1.362(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
F4 C14 1.332(18) . ?
C4 C5 1.509(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
F5 C14 1.306(18) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
F6 C14 1.324(17) . ?
C6 C6 1.484(8) 16_554 ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.517(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.382(7) . ?
C8 C12 1.382(7) . ?
C9 C10 1.379(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.387(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
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 0.000 24 14 ' '
2 0.000 0.000 0.250 28 17 ' '
3 0.000 0.000 0.500 24 14 ' '
4 0.000 0.000 0.750 28 17 ' '
5 0.333 0.667 0.167 21 13 ' '
6 0.333 0.667 0.667 21 13 ' '
7 0.333 0.667 0.917 24 15 ' '
8 0.333 0.667 0.417 24 15 ' '
9 0.667 0.333 0.333 21 13 ' '
10 0.667 0.333 0.583 24 15 ' '
11 0.667 0.333 0.833 21 13 ' '
12 0.667 0.333 0.083 24 15 ' '
