#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:19:54 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180178 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/74/7107414.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_7107414
loop_
_publ_author_name
'Witold Bloch'
'Christopher Sumby'
_publ_section_title
;
 Guest-induced crystal-to-crystal expansion and contraction of a 3-D
 porous coordination polymer
;
_journal_name_full               Chem.Commun.
_journal_page_first              2534
_journal_paper_doi               10.1039/c2cc17440e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C11 H14 Ag Cl N4 O5 S'
_chemical_formula_weight         457.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                   27.978(2)
_cell_length_b                   27.978(2)
_cell_length_c                   14.9798(10)
_cell_measurement_temperature    150(2)
_cell_volume                     10154.8(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'X-Seed (Barbour, 2003)'
_computing_publication_material  'CIFTAB (Sheldrick)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1695
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_details
;
1 omega -47.00 47.00 1.0000 82.3200
omega____ theta____ kappa____ phi______ frames
- 19.0026 -77.0000 -120.0000 94

2 omega -62.00 -35.00 1.0000 82.3200
omega____ theta____ kappa____ phi______ frames
- -19.7838 179.0000 -150.0000 27

3 omega -13.00 90.00 1.0000 82.3200
omega____ theta____ kappa____ phi______ frames
- 19.0026 77.0000 0.0000 103

4 omega 17.00 76.00 1.0000 82.3200
omega____ theta____ kappa____ phi______ frames
- 19.0026 -155.0000 92.0000 59

5 omega -92.00 8.00 1.0000 82.3200
omega____ theta____ kappa____ phi______ frames
- -19.7838 -37.0000 -180.0000 100
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0953
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24591
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    1.125
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         1.375
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         5459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1831
_refine_ls_R_factor_gt           0.1058
_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)+(0.1530P)²+63.9051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3047
_refine_ls_wR_factor_ref         0.3373
_reflns_number_gt                2625
_reflns_number_total             5459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc17440e.txt
_cod_data_source_block           1(as)
_cod_original_cell_volume        10155.0(13)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7107414
loop_
_symmetry_equiv_pos_as_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_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
Ag1 Ag 0.74308(4) 0.12940(3) 0.42770(5) 0.0647(4) Uani 1 1 d .
Cl30 Cl 0.45921(12) 0.07063(13) 0.61106(19) 0.0663(8) Uani 1 1 d .
S40 S 0.8702(2) 0.1353(3) 0.5483(3) 0.1301(18) Uani 1 1 d .
N24 N 0.5471(3) 0.0775(3) 0.2921(5) 0.056(2) Uani 1 1 d .
C13 C 0.5973(4) 0.0490(4) 0.6173(6) 0.050(2) Uani 1 1 d .
H13 H 0.5640 0.0499 0.6236 0.061 Uiso 1 1 calc R
C12 C 0.6365(4) 0.0849(4) 0.5578(6) 0.054(2) Uani 1 1 d .
C23 C 0.5615(4) 0.0925(4) 0.3764(6) 0.048(2) Uani 1 1 d .
H23 H 0.5349 0.0920 0.4162 0.057 Uiso 1 1 calc R
N21 N 0.6527(3) 0.1092(4) 0.3565(6) 0.064(2) Uani 1 1 d .
C26 C 0.6386(5) 0.0926(7) 0.2744(8) 0.089(4) Uani 1 1 d .
H26 H 0.6652 0.0914 0.2366 0.107 Uiso 1 1 calc R
N11 N 0.6830(3) 0.0834(4) 0.5430(6) 0.059(2) Uani 1 1 d .
C22 C 0.6139(4) 0.1087(4) 0.4086(6) 0.053(2) Uani 1 1 d .
N14 N 0.6042(4) 0.0137(4) 0.6656(6) 0.067(3) Uani 1 1 d .
C16 C 0.6910(4) 0.0481(5) 0.5919(8) 0.070(3) Uani 1 1 d .
H16 H 0.7244 0.0474 0.5849 0.084 Uiso 1 1 calc R
C25 C 0.5874(5) 0.0768(5) 0.2396(7) 0.069(3) Uani 1 1 d .
H25 H 0.5797 0.0653 0.1791 0.082 Uiso 1 1 calc R
C15 C 0.6523(5) 0.0126(5) 0.6523(8) 0.073(3) Uani 1 1 d .
H15 H 0.6588 -0.0127 0.6849 0.088 Uiso 1 1 calc R
C42 C 0.9243(10) 0.2043(14) 0.5542(19) 0.26(2) Uani 1 1 d .
H42A H 0.9283 0.2223 0.4963 0.392 Uiso 1 1 calc R
H42B H 0.9588 0.2051 0.5692 0.392 Uiso 1 1 calc R
H42C H 0.9159 0.2239 0.6002 0.392 Uiso 1 1 calc R
O43 O 0.8172(4) 0.1340(6) 0.5422(7) 0.134(5) Uani 1 1 d .
C41 C 0.8798(10) 0.1234(11) 0.6664(14) 0.170(9) Uani 1 1 d .
H41A H 0.8533 0.0851 0.6825 0.255 Uiso 1 1 calc R
H41B H 0.8740 0.1485 0.7043 0.255 Uiso 1 1 calc R
H41C H 0.9174 0.1301 0.6751 0.255 Uiso 1 1 calc R
C1 C 0.6283(5) 0.1262(4) 0.5037(6) 0.063(3) Uani 1 1 d .
H1A H 0.5985 0.1305 0.5311 0.075 Uiso 1 1 calc R
H1B H 0.6626 0.1626 0.5057 0.075 Uiso 1 1 calc R
O33 O 0.5043(5) 0.1102(6) 0.5669(9) 0.132(4) Uani 1 1 d .
O31 O 0.4310(8) 0.0324(6) 0.5470(9) 0.179(7) Uani 1 1 d .
O32 O 0.4299(5) 0.0928(6) 0.6408(12) 0.178(7) Uani 1 1 d .
O34 O 0.4695(8) 0.0440(7) 0.6748(10) 0.199(8) 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
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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 '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
N24 Ag1 N11 143.6(3) 18_545 .
N24 Ag1 N14 109.0(3) 18_545 9_654
N11 Ag1 N14 107.4(3) . 9_654
N24 Ag1 N21 102.8(3) 18_545 .
N11 Ag1 N21 79.8(3) . .
N14 Ag1 N21 87.8(3) 9_654 .
O32 Cl30 O34 112.2(12) . .
O32 Cl30 O31 110.7(12) . .
O34 Cl30 O31 105.7(11) . .
O32 Cl30 O33 108.7(8) . .
O34 Cl30 O33 115.6(10) . .
O31 Cl30 O33 103.5(9) . .
O43 S40 C42 109.6(12) . .
O43 S40 C41 107.1(9) . .
C42 S40 C41 91.5(12) . .
C23 N24 C25 115.1(8) . .
C23 N24 Ag1 122.6(6) . 17
C25 N24 Ag1 122.3(7) . 17
N14 C13 C12 122.6(9) . .
N14 C13 H13 118.7 . .
C12 C13 H13 118.7 . .
N11 C12 C13 121.1(9) . .
N11 C12 C1 117.0(9) . .
C13 C12 C1 121.9(9) . .
N24 C23 C22 122.5(8) . .
N24 C23 H23 118.7 . .
C22 C23 H23 118.7 . .
C26 N21 C22 116.7(9) . .
C26 N21 Ag1 124.5(7) . .
C22 N21 Ag1 118.2(6) . .
N21 C26 C25 123.6(11) . .
N21 C26 H26 118.2 . .
C25 C26 H26 118.2 . .
C16 N11 C12 117.1(9) . .
C16 N11 Ag1 118.7(7) . .
C12 N11 Ag1 123.7(7) . .
N21 C22 C23 121.5(9) . .
N21 C22 C1 118.0(9) . .
C23 C22 C1 120.4(9) . .
C13 N14 C15 116.8(9) . .
C13 N14 Ag1 124.9(7) . 5_545
C15 N14 Ag1 118.0(7) . 5_545
N11 C16 C15 122.1(9) . .
N11 C16 H16 119.0 . .
C15 C16 H16 119.0 . .
C26 C25 N24 120.4(10) . .
C26 C25 H25 119.8 . .
N24 C25 H25 119.8 . .
N14 C15 C16 120.3(9) . .
N14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
S40 C42 H42A 109.5 . .
S40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
S40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
S40 C41 H41A 109.5 . .
S40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
S40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C22 C1 C12 112.1(9) . .
C22 C1 H1A 109.2 . .
C12 C1 H1A 109.2 . .
C22 C1 H1B 109.2 . .
C12 C1 H1B 109.2 . .
H1A C1 H1B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N24 2.249(8) 18_545
Ag1 N11 2.302(8) .
Ag1 N14 2.353(9) 9_654
Ag1 N21 2.535(9) .
Cl30 O32 1.328(12) .
Cl30 O34 1.327(14) .
Cl30 O31 1.357(14) .
Cl30 O33 1.363(12) .
S40 O43 1.467(12) .
S40 C42 1.76(3) .
S40 C41 1.845(19) .
N24 C23 1.329(12) .
N24 C25 1.383(14) .
N24 Ag1 2.249(8) 17
C13 N14 1.316(12) .
C13 C12 1.380(14) .
C13 H13 0.9500 .
C12 N11 1.340(13) .
C12 C1 1.521(14) .
C23 C22 1.386(13) .
C23 H23 0.9500 .
N21 C26 1.304(15) .
N21 C22 1.331(13) .
C26 C25 1.372(16) .
C26 H26 0.9500 .
N11 C16 1.335(13) .
C22 C1 1.496(13) .
N14 C15 1.375(13) .
N14 Ag1 2.353(9) 5_545
C16 C15 1.379(15) .
C16 H16 0.9500 .
C25 H25 0.9500 .
C15 H15 0.9500 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
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_site_symmetry_1
_geom_torsion_site_symmetry_4
N14 C13 C12 N11 3.4(15) . .
N14 C13 C12 C1 -178.8(9) . .
C25 N24 C23 C22 2.9(14) . .
Ag1 N24 C23 C22 -178.6(7) 17 .
N24 Ag1 N21 C26 79.1(11) 18_545 .
N11 Ag1 N21 C26 -138.0(11) . .
N14 Ag1 N21 C26 -29.8(11) 9_654 .
N24 Ag1 N21 C22 -109.7(8) 18_545 .
N11 Ag1 N21 C22 33.2(8) . .
N14 Ag1 N21 C22 141.4(8) 9_654 .
C22 N21 C26 C25 2(2) . .
Ag1 N21 C26 C25 173.5(10) . .
C13 C12 N11 C16 -3.7(15) . .
C1 C12 N11 C16 178.4(10) . .
C13 C12 N11 Ag1 168.2(7) . .
C1 C12 N11 Ag1 -9.7(12) . .
N24 Ag1 N11 C16 -121.5(9) 18_545 .
N14 Ag1 N11 C16 56.3(9) 9_654 .
N21 Ag1 N11 C16 140.7(9) . .
N24 Ag1 N11 C12 66.8(10) 18_545 .
N14 Ag1 N11 C12 -115.5(8) 9_654 .
N21 Ag1 N11 C12 -31.1(8) . .
C26 N21 C22 C23 -1.4(16) . .
Ag1 N21 C22 C23 -173.3(7) . .
C26 N21 C22 C1 178.6(11) . .
Ag1 N21 C22 C1 6.7(12) . .
N24 C23 C22 N21 -1.2(15) . .
N24 C23 C22 C1 178.8(9) . .
C12 C13 N14 C15 -2.0(16) . .
C12 C13 N14 Ag1 -175.5(7) . 5_545
C12 N11 C16 C15 2.9(18) . .
Ag1 N11 C16 C15 -169.4(10) . .
N21 C26 C25 N24 0(2) . .
C23 N24 C25 C26 -2.1(16) . .
Ag1 N24 C25 C26 179.3(10) 17 .
C13 N14 C15 C16 1.1(18) . .
Ag1 N14 C15 C16 175.1(10) 5_545 .
N11 C16 C15 N14 -2(2) . .
N21 C22 C1 C12 -69.3(12) . .
C23 C22 C1 C12 110.7(11) . .
N11 C12 C1 C22 73.8(12) . .
C13 C12 C1 C22 -104.2(11) . .
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
1 0.000 0.000 -0.007 1094.8 17.1
2 0.333 0.667 0.259 1097.6 17.1
3 0.667 0.333 0.926 1097.5 17.0
