#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:19:54 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180178 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/74/7107416.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_7107416
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            'C12 H14 Ag Cl N4 O5'
_chemical_formula_weight         437.59
_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                   28.3534(15)
_cell_length_b                   28.3534(15)
_cell_length_c                   13.9544(19)
_cell_measurement_reflns_used    4358
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1540
_cell_measurement_theta_min      2.4834
_cell_volume                     9715.2(15)
_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      150.0
_diffrn_detector_area_resol_mean 16.1695
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_details
;
1 omega -90.00 29.00 1.0000 17.5500
omega____ theta____ kappa____ phi______ frames
- -19.7838 0.0000 30.0000 119

2 omega -13.00 90.00 1.0000 17.5500
omega____ theta____ kappa____ phi______ frames
- 18.9244 77.0000 -120.0000 103

3 omega 34.00 85.00 1.0000 17.5500
omega____ theta____ kappa____ phi______ frames
- 18.9244 179.0000 150.0000 51

4 omega -54.00 46.00 1.0000 17.5500
omega____ theta____ kappa____ phi______ frames
- 18.9244 -37.0000 120.0000 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  0.0746
_diffrn_reflns_av_sigmaI/netI    0.1099
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21843
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20336
_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    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3924
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         3.332
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         5230
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.2050
_refine_ls_R_factor_gt           0.1306
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3826
_refine_ls_wR_factor_ref         0.4174
_reflns_number_gt                2435
_reflns_number_total             5230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc17440e.txt
_cod_data_source_block           1ace
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7107416
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 0.26961(4) 0.19888(3) 0.39475(8) 0.0785(6) Uani 1 1 d .
N24 N 0.1374(3) 0.2560(3) 0.5515(8) 0.065(2) Uani 1 1 d .
C22 C 0.1684(4) 0.2259(4) 0.4201(9) 0.064(3) Uani 1 1 d .
C32 C 0.2165(4) 0.2510(4) 0.2636(8) 0.063(3) Uani 1 1 d .
C31 C 0.2169(4) 0.2903(4) 0.2064(8) 0.064(3) Uani 1 1 d .
H31 H 0.1850 0.2932 0.2035 0.077 Uiso 1 1 calc R
N33 N 0.2635(4) 0.2498(3) 0.2738(7) 0.068(2) Uani 1 1 d .
N21 N 0.2069(3) 0.2240(4) 0.4774(8) 0.071(3) Uani 1 1 d .
C23 C 0.1345(4) 0.2425(4) 0.4600(11) 0.068(3) Uani 1 1 d .
H23 H 0.1082 0.2442 0.4204 0.081 Uiso 1 1 calc R
C2 C 0.1667(4) 0.2103(4) 0.3188(9) 0.069(3) Uani 1 1 d .
H2A H 0.1338 0.2071 0.2882 0.082 Uiso 1 1 calc R
H2B H 0.1640 0.1741 0.3157 0.082 Uiso 1 1 calc R
C34 C 0.3068(4) 0.2847(5) 0.2286(9) 0.076(3) Uani 1 1 d .
H34 H 0.3398 0.2839 0.2347 0.092 Uiso 1 1 calc R
C25 C 0.1733(5) 0.2537(5) 0.6052(10) 0.076(3) Uani 1 1 d .
H25 H 0.1747 0.2620 0.6715 0.091 Uiso 1 1 calc R
C26 C 0.2099(5) 0.2397(6) 0.5682(11) 0.079(3) Uani 1 1 d .
H26 H 0.2377 0.2412 0.6083 0.095 Uiso 1 1 calc R
N36 N 0.2595(3) 0.3246(4) 0.1549(8) 0.078(3) Uani 1 1 d .
C35 C 0.3042(4) 0.3240(5) 0.1697(9) 0.079(4) Uani 1 1 d .
H35 H 0.3367 0.3510 0.1399 0.095 Uiso 1 1 calc R
Cl40 Cl 0.46000(12) 0.38874(12) 0.1349(3) 0.0838(11) Uani 1 1 d .
O44 O 0.4300(4) 0.3310(4) 0.1309(9) 0.118(4) Uani 1 1 d .
O42 O 0.4453(8) 0.4071(6) 0.0545(12) 0.186(7) Uani 1 1 d .
O41 O 0.4405(9) 0.3983(9) 0.2204(13) 0.213(9) Uani 1 1 d .
O43 O 0.5148(5) 0.4069(6) 0.1514(16) 0.204(9) Uani 1 1 d .
O53 O 0.3514(7) 0.2033(9) 0.2856(13) 0.197(8) Uani 1 1 d D
C50 C 0.3979(9) 0.2109(9) 0.2822(15) 0.158(9) Uani 1 1 d D
C52 C 0.4076(13) 0.1723(17) 0.226(2) 0.260(18) Uani 1 1 d U
H52A H 0.3739 0.1460 0.1941 0.390 Uiso 1 1 calc R
H52B H 0.4194 0.1529 0.2696 0.390 Uiso 1 1 calc R
H52C H 0.4360 0.1923 0.1785 0.390 Uiso 1 1 calc R
C51 C 0.4475(11) 0.249(2) 0.340(2) 0.40(3) Uani 1 1 d DU
H51A H 0.4403 0.2744 0.3755 0.602 Uiso 1 1 calc R
H51B H 0.4785 0.2692 0.2967 0.602 Uiso 1 1 calc R
H51C H 0.4560 0.2276 0.3850 0.602 Uiso 1 1 calc R
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'
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 N33 149.5(4) 11_556 .
N24 Ag1 N36 107.1(3) 11_556 5
N33 Ag1 N36 100.8(3) . 5
N24 Ag1 N21 110.4(3) 11_556 .
N33 Ag1 N21 82.6(3) . .
N36 Ag1 N21 87.4(3) 5 .
C25 N24 C23 118.8(10) . .
C25 N24 Ag1 124.6(9) . 12_556
C23 N24 Ag1 115.9(7) . 12_556
N21 C22 C23 118.6(11) . .
N21 C22 C2 117.0(9) . .
C23 C22 C2 124.4(10) . .
N33 C32 C31 118.3(10) . .
N33 C32 C2 118.7(9) . .
C31 C32 C2 123.0(10) . .
N36 C31 C32 123.2(10) . .
N36 C31 H31 118.4 . .
C32 C31 H31 118.4 . .
C34 N33 C32 120.0(9) . .
C34 N33 Ag1 120.1(8) . .
C32 N33 Ag1 118.7(7) . .
C26 N21 C22 117.6(10) . .
C26 N21 Ag1 126.6(7) . .
C22 N21 Ag1 115.6(8) . .
N24 C23 C22 122.3(10) . .
N24 C23 H23 118.8 . .
C22 C23 H23 118.8 . .
C22 C2 C32 112.4(8) . .
C22 C2 H2A 109.1 . .
C32 C2 H2A 109.1 . .
C22 C2 H2B 109.1 . .
C32 C2 H2B 109.1 . .
H2A C2 H2B 107.9 . .
N33 C34 C35 118.9(10) . .
N33 C34 H34 120.6 . .
C35 C34 H34 120.6 . .
N24 C25 C26 121.4(13) . .
N24 C25 H25 119.3 . .
C26 C25 H25 119.3 . .
N21 C26 C25 121.2(11) . .
N21 C26 H26 119.4 . .
C25 C26 H26 119.4 . .
C35 N36 C31 116.5(10) . .
C35 N36 Ag1 118.8(8) . 9_554
C31 N36 Ag1 123.5(7) . 9_554
N36 C35 C34 122.7(11) . .
N36 C35 H35 118.7 . .
C34 C35 H35 118.7 . .
O42 Cl40 O43 119.0(11) . .
O42 Cl40 O41 113.2(12) . .
O43 Cl40 O41 105.4(12) . .
O42 Cl40 O44 106.4(9) . .
O43 Cl40 O44 110.3(8) . .
O41 Cl40 O44 101.0(11) . .
O53 C50 C52 118(2) . .
O53 C50 C51 130(2) . .
C52 C50 C51 111(2) . .
C50 C52 H52A 109.5 . .
C50 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C50 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N24 2.240(9) 11_556
Ag1 N33 2.284(9) .
Ag1 N36 2.399(9) 5
Ag1 N21 2.505(10) .
N24 C25 1.291(14) .
N24 C23 1.324(14) .
N24 Ag1 2.241(9) 12_556
C22 N21 1.374(14) .
C22 C23 1.380(15) .
C22 C2 1.475(16) .
C32 N33 1.357(13) .
C32 C31 1.368(15) .
C32 C2 1.513(15) .
C31 N36 1.321(13) .
C31 H31 0.9500 .
N33 C34 1.292(13) .
N21 C26 1.330(15) .
C23 H23 0.9500 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C34 C35 1.414(17) .
C34 H34 0.9500 .
C25 C26 1.384(16) .
C25 H25 0.9500 .
C26 H26 0.9500 .
N36 C35 1.293(12) .
N36 Ag1 2.399(9) 9_554
C35 H35 0.9500 .
Cl40 O42 1.387(16) .
Cl40 O43 1.390(13) .
Cl40 O41 1.398(17) .
Cl40 O44 1.419(10) .
O53 C50 1.226(16) .
C50 C52 1.48(3) .
C50 C51 1.507(19) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
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
N33 C32 C31 N36 5.4(18) . .
C2 C32 C31 N36 -177.1(11) . .
C31 C32 N33 C34 -1.4(17) . .
C2 C32 N33 C34 -179.0(11) . .
C31 C32 N33 Ag1 165.5(8) . .
C2 C32 N33 Ag1 -12.1(13) . .
N24 Ag1 N33 C34 -106.5(10) 11_556 .
N36 Ag1 N33 C34 49.5(9) 5 .
N21 Ag1 N33 C34 135.4(9) . .
N24 Ag1 N33 C32 86.7(10) 11_556 .
N36 Ag1 N33 C32 -117.4(8) 5 .
N21 Ag1 N33 C32 -31.5(8) . .
C23 C22 N21 C26 -1.6(15) . .
C2 C22 N21 C26 178.0(9) . .
C23 C22 N21 Ag1 -176.4(7) . .
C2 C22 N21 Ag1 3.1(11) . .
N24 Ag1 N21 C26 71.5(10) 11_556 .
N33 Ag1 N21 C26 -137.1(10) . .
N36 Ag1 N21 C26 -35.8(9) 5 .
N24 Ag1 N21 C22 -114.2(7) 11_556 .
N33 Ag1 N21 C22 37.3(7) . .
N36 Ag1 N21 C22 138.5(7) 5 .
C25 N24 C23 C22 0.2(15) . .
Ag1 N24 C23 C22 -171.3(7) 12_556 .
N21 C22 C23 N24 -0.7(15) . .
C2 C22 C23 N24 179.7(9) . .
N21 C22 C2 C32 -68.6(12) . .
C23 C22 C2 C32 111.0(11) . .
N33 C32 C2 C22 78.5(12) . .
C31 C32 C2 C22 -99.0(12) . .
C32 N33 C34 C35 0.7(18) . .
Ag1 N33 C34 C35 -165.9(10) . .
C23 N24 C25 C26 2.5(16) . .
Ag1 N24 C25 C26 173.3(9) 12_556 .
C22 N21 C26 C25 4.3(17) . .
Ag1 N21 C26 C25 178.5(8) . .
N24 C25 C26 N21 -5.0(19) . .
C32 C31 N36 C35 -8.4(18) . .
C32 C31 N36 Ag1 -176.3(8) . 9_554
C31 N36 C35 C34 7.7(19) . .
Ag1 N36 C35 C34 176.2(10) 9_554 .
N33 C34 C35 N36 -4(2) . .
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 -0.005 916.7 11.3
2 0.333 0.667 0.378 918.0 11.1
3 0.667 0.333 0.045 917.9 11.1
