#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:19:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180178 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/74/7107418.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_7107418
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            'C9 H10 Ag Cl N4 O5'
_chemical_formula_weight         397.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 108.561(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1312(2)
_cell_length_b                   18.2962(4)
_cell_length_c                   10.5785(3)
_cell_measurement_reflns_used    4846
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1410
_cell_measurement_theta_min      3.0071
_cell_volume                     1308.43(6)
_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 0.998
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_details
;
1 omega -46.00 43.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 18.8463 -77.0000 30.0000 89

2 omega -89.00 -51.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -19.6276 -37.0000 -90.0000 38

3 omega -88.00 10.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -19.6276 -77.0000 -120.0000 98

4 omega -54.00 46.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 18.8463 -37.0000 -120.0000 100

5 omega 34.00 97.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 18.8463 179.0000 -120.0000 63

6 omega -13.00 64.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- 18.8463 77.0000 150.0000 77

7 omega -92.00 8.00 1.0000 15.0000
omega____ theta____ kappa____ phi______ frames
- -19.6276 -37.0000 -30.0000 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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14744
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.770
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98841
_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    2.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3219
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0233P)²+1.8353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                2668
_reflns_number_total             3219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc17440e.txt
_cod_data_source_block           2_(from_1as)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7107418
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.98765(3) 0.400459(13) 0.35731(3) 0.02146(9) Uani 1 1 d .
Cl30 Cl 0.51222(13) 0.64466(5) 0.10460(9) 0.0287(2) Uani 1 1 d .
N11 N 1.0083(4) 0.30568(15) 0.5247(3) 0.0225(6) Uani 1 1 d .
C22 C 0.6497(4) 0.40831(15) 0.4930(3) 0.0160(6) Uani 1 1 d .
C23 C 0.4539(5) 0.40526(15) 0.4897(3) 0.0175(6) Uani 1 1 d .
H23 H 0.4234 0.3859 0.5641 0.021 Uiso 1 1 calc R
C15 C 1.0712(5) 0.18357(19) 0.6018(4) 0.0298(8) Uani 1 1 d .
H15 H 1.1341 0.1383 0.5971 0.036 Uiso 1 1 calc R
N21 N 0.6974(4) 0.43162(13) 0.3865(3) 0.0166(5) Uani 1 1 d .
C16 C 1.0913(5) 0.24049(19) 0.5223(3) 0.0286(8) Uani 1 1 d .
H16 H 1.1667 0.2332 0.4637 0.034 Uiso 1 1 calc R
O34 O 0.3394(4) 0.60439(17) 0.1049(3) 0.0497(8) Uani 1 1 d .
C12 C 0.9025(4) 0.31294(16) 0.6082(3) 0.0174(6) Uani 1 1 d .
C13 C 0.8803(5) 0.25500(17) 0.6875(3) 0.0221(7) Uani 1 1 d .
H13 H 0.8024 0.2618 0.7446 0.026 Uiso 1 1 calc R
N24 N 0.3066(4) 0.42900(13) 0.3840(3) 0.0170(5) Uani 1 1 d .
C1 C 0.8157(5) 0.38709(16) 0.6168(3) 0.0192(7) Uani 1 1 d .
H1A H 0.9220 0.4242 0.6335 0.023 Uiso 1 1 calc R
H1B H 0.7655 0.3876 0.6939 0.023 Uiso 1 1 calc R
C26 C 0.5496(4) 0.45507(17) 0.2812(3) 0.0188(7) Uani 1 1 d .
H26 H 0.5787 0.4718 0.2045 0.023 Uiso 1 1 calc R
C25 C 0.3560(4) 0.45561(16) 0.2809(3) 0.0176(6) Uani 1 1 d .
H25 H 0.2559 0.4752 0.2062 0.021 Uiso 1 1 calc R
N14 N 0.9656(4) 0.19002(15) 0.6856(3) 0.0248(6) Uani 1 1 d .
O31 O 0.5605(7) 0.6236(3) -0.0077(5) 0.114(2) Uani 1 1 d .
O33 O 0.4783(6) 0.71939(18) 0.1022(5) 0.0902(15) Uani 1 1 d .
O32 O 0.6713(5) 0.6267(2) 0.2179(4) 0.0892(15) Uani 1 1 d .
O40 O 0.8884(4) 0.49071(16) 0.1230(3) 0.0407(7) Uani 1 1 d D
H40A H 0.835(6) 0.5331(15) 0.119(5) 0.061 Uiso 1 1 d D
H40B H 0.827(6) 0.461(2) 0.060(4) 0.061 Uiso 1 1 d 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'
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
N21 Ag1 N24 148.50(9) . 1_655
N21 Ag1 N14 115.49(9) . 4_565
N24 Ag1 N14 94.24(9) 1_655 4_565
N21 Ag1 N11 85.80(9) . .
N24 Ag1 N11 104.27(9) 1_655 .
N14 Ag1 N11 91.88(10) 4_565 .
O33 Cl30 O31 110.2(3) . .
O33 Cl30 O32 109.6(3) . .
O31 Cl30 O32 108.2(3) . .
O33 Cl30 O34 111.1(2) . .
O31 Cl30 O34 107.8(2) . .
O32 Cl30 O34 109.8(2) . .
C16 N11 C12 116.6(3) . .
C16 N11 Ag1 123.0(2) . .
C12 N11 Ag1 119.3(2) . .
N21 C22 C23 120.8(3) . .
N21 C22 C1 118.1(3) . .
C23 C22 C1 121.1(3) . .
N24 C23 C22 121.6(3) . .
N24 C23 H23 119.2 . .
C22 C23 H23 119.2 . .
N14 C15 C16 121.9(3) . .
N14 C15 H15 119.0 . .
C16 C15 H15 119.0 . .
C26 N21 C22 117.2(3) . .
C26 N21 Ag1 118.7(2) . .
C22 N21 Ag1 121.4(2) . .
N11 C16 C15 122.2(3) . .
N11 C16 H16 118.9 . .
C15 C16 H16 118.9 . .
N11 C12 C13 121.2(3) . .
N11 C12 C1 117.3(3) . .
C13 C12 C1 121.5(3) . .
N14 C13 C12 121.9(3) . .
N14 C13 H13 119.1 . .
C12 C13 H13 119.1 . .
C23 N24 C25 117.2(3) . .
C23 N24 Ag1 121.3(2) . 1_455
C25 N24 Ag1 119.8(2) . 1_455
C12 C1 C22 113.7(2) . .
C12 C1 H1A 108.8 . .
C22 C1 H1A 108.8 . .
C12 C1 H1B 108.8 . .
C22 C1 H1B 108.8 . .
H1A C1 H1B 107.7 . .
N21 C26 C25 121.8(3) . .
N21 C26 H26 119.1 . .
C25 C26 H26 119.1 . .
N24 C25 C26 121.2(3) . .
N24 C25 H25 119.4 . .
C26 C25 H25 119.4 . .
C13 N14 C15 116.2(3) . .
C13 N14 Ag1 121.1(2) . 4_566
C15 N14 Ag1 121.3(2) . 4_566
H40A O40 H40B 115(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N21 2.261(2) .
Ag1 N24 2.262(2) 1_655
Ag1 N14 2.426(3) 4_565
Ag1 N11 2.449(3) .
Cl30 O33 1.387(3) .
Cl30 O31 1.392(4) .
Cl30 O32 1.402(3) .
Cl30 O34 1.437(3) .
N11 C16 1.335(4) .
N11 C12 1.339(4) .
C22 N21 1.346(4) .
C22 C23 1.387(4) .
C22 C1 1.510(4) .
C23 N24 1.339(4) .
C23 H23 0.9500 .
C15 N14 1.339(5) .
C15 C16 1.374(5) .
C15 H15 0.9500 .
N21 C26 1.337(4) .
C16 H16 0.9500 .
C12 C13 1.392(4) .
C12 C1 1.506(4) .
C13 N14 1.338(4) .
C13 H13 0.9500 .
N24 C25 1.340(4) .
N24 Ag1 2.262(2) 1_455
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C26 C25 1.380(4) .
C26 H26 0.9500 .
C25 H25 0.9500 .
N14 Ag1 2.426(3) 4_566
O40 H40A 0.860(19) .
O40 H40B 0.861(19) .
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
N21 Ag1 N11 C16 146.5(3) . .
N24 Ag1 N11 C16 -63.8(3) 1_655 .
N14 Ag1 N11 C16 31.1(3) 4_565 .
N21 Ag1 N11 C12 -20.9(2) . .
N24 Ag1 N11 C12 128.8(2) 1_655 .
N14 Ag1 N11 C12 -136.3(2) 4_565 .
N21 C22 C23 N24 -3.7(4) . .
C1 C22 C23 N24 175.0(3) . .
C23 C22 N21 C26 3.4(4) . .
C1 C22 N21 C26 -175.4(3) . .
C23 C22 N21 Ag1 -157.6(2) . .
C1 C22 N21 Ag1 23.6(3) . .
N24 Ag1 N21 C26 104.5(3) 1_655 .
N14 Ag1 N21 C26 -54.7(2) 4_565 .
N11 Ag1 N21 C26 -144.8(2) . .
N24 Ag1 N21 C22 -94.7(3) 1_655 .
N14 Ag1 N21 C22 106.1(2) 4_565 .
N11 Ag1 N21 C22 16.0(2) . .
C12 N11 C16 C15 -0.5(5) . .
Ag1 N11 C16 C15 -168.2(3) . .
N14 C15 C16 N11 0.6(6) . .
C16 N11 C12 C13 -0.3(4) . .
Ag1 N11 C12 C13 167.9(2) . .
C16 N11 C12 C1 177.2(3) . .
Ag1 N11 C12 C1 -14.5(4) . .
N11 C12 C13 N14 1.0(5) . .
C1 C12 C13 N14 -176.4(3) . .
C22 C23 N24 C25 0.3(4) . .
C22 C23 N24 Ag1 165.5(2) . 1_455
N11 C12 C1 C22 69.8(4) . .
C13 C12 C1 C22 -112.6(3) . .
N21 C22 C1 C12 -77.6(3) . .
C23 C22 C1 C12 103.6(3) . .
C22 N21 C26 C25 0.1(4) . .
Ag1 N21 C26 C25 161.6(2) . .
C23 N24 C25 C26 3.2(4) . .
Ag1 N24 C25 C26 -162.2(2) 1_455 .
N21 C26 C25 N24 -3.5(5) . .
C12 C13 N14 C15 -0.9(5) . .
C12 C13 N14 Ag1 166.1(2) . 4_566
C16 C15 N14 C13 0.1(5) . .
C16 C15 N14 Ag1 -166.8(3) . 4_566
