#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:19:54 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180178 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/74/7107417.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_7107417
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                 108.596(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1340(6)
_cell_length_b                   18.3483(17)
_cell_length_c                   10.5892(12)
_cell_measurement_reflns_used    4624
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2455
_cell_measurement_theta_min      3.0022
_cell_volume                     1313.7(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_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 0.899
_diffrn_measurement_details
;
1 omega 43.00 69.00 1.0000 3.1200
omega____ theta____ kappa____ phi______ frames
- 18.4797 179.0000 120.0000 26

2 omega -28.00 45.00 1.0000 3.1200
omega____ theta____ kappa____ phi______ frames
- -19.1829 37.0000 -120.0000 73

3 omega -91.00 16.00 1.0000 3.1200
omega____ theta____ kappa____ phi______ frames
- -19.1829 0.0000 30.0000 107

4 omega -12.00 89.00 1.0000 3.1200
omega____ theta____ kappa____ phi______ frames
- 18.4797 77.0000 -120.0000 101

5 omega -12.00 89.00 1.0000 3.1200
omega____ theta____ kappa____ phi______ frames
- 18.4797 77.0000 0.0000 101

6 omega -49.00 33.00 1.0000 3.1200
omega____ theta____ kappa____ phi______ frames
- -19.1829 77.0000 -30.0000 82

7 omega -96.00 -32.00 1.0000 3.1200
omega____ theta____ kappa____ phi______ frames
- -19.1829 179.0000 0.0000 64

;
_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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14822
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.31
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.763
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.131
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3234
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0400
_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)+(0.0267P)²+2.3508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                2440
_reflns_number_total             3234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc17440e.txt
_cod_data_source_block           2a_syn
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7107417
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 0.01236(4) 0.099880(17) 0.64259(3) 0.02388(11) Uani 1 1 d .
O40 O 0.1106(5) 0.0098(2) 0.8756(4) 0.0425(9) Uani 1 1 d D
N24 N 0.0347(5) 0.30943(19) 0.3142(4) 0.0279(8) Uani 1 1 d .
C1 C 0.1843(6) 0.1129(2) 0.3832(4) 0.0217(9) Uani 1 1 d .
H1A H 0.0783 0.0758 0.3670 0.026 Uiso 1 1 calc R
H1B H 0.2346 0.1121 0.3062 0.026 Uiso 1 1 calc R
Cl31 Cl 0.51316(16) 0.35581(7) 0.60493(11) 0.0329(3) Uani 1 1 d .
N21 N -0.0082(5) 0.19440(18) 0.4746(3) 0.0234(8) Uani 1 1 d .
O33 O 0.5630(8) 0.3773(3) 0.4939(5) 0.116(2) Uani 1 1 d .
C26 C -0.0921(6) 0.2590(2) 0.4773(4) 0.0308(10) Uani 1 1 d .
H26 H -0.1680 0.2660 0.5355 0.037 Uiso 1 1 calc R
C23 C 0.1201(6) 0.2446(2) 0.3128(4) 0.0244(9) Uani 1 1 d .
H23 H 0.1986 0.2379 0.2562 0.029 Uiso 1 1 calc R
O35 O 0.3400(5) 0.3953(2) 0.6052(4) 0.0526(10) Uani 1 1 d .
N11 N 0.3022(4) 0.06845(17) 0.6133(3) 0.0185(7) Uani 1 1 d .
C22 C 0.0974(5) 0.1870(2) 0.3915(4) 0.0188(8) Uani 1 1 d .
C12 C 0.3493(5) 0.0925(2) 0.5067(4) 0.0171(8) Uani 1 1 d .
N14 N 0.6934(4) 0.07081(17) 0.6156(3) 0.0178(7) Uani 1 1 d .
C25 C -0.0715(7) 0.3161(3) 0.3978(5) 0.0343(11) Uani 1 1 d .
H25 H -0.1341 0.3612 0.4023 0.041 Uiso 1 1 calc R
C13 C 0.5459(5) 0.0946(2) 0.5105(4) 0.0184(8) Uani 1 1 d .
H13 H 0.5765 0.1135 0.4359 0.022 Uiso 1 1 calc R
O34 O 0.6703(6) 0.3736(3) 0.7202(5) 0.0887(17) Uani 1 1 d .
O32 O 0.4796(7) 0.2810(2) 0.6014(6) 0.0975(18) Uani 1 1 d .
C15 C 0.6445(5) 0.0447(2) 0.7187(4) 0.0196(8) Uani 1 1 d .
H15 H 0.7449 0.0255 0.7936 0.024 Uiso 1 1 calc R
C16 C 0.4510(5) 0.0450(2) 0.7187(4) 0.0205(8) Uani 1 1 d .
H16 H 0.4223 0.0282 0.7954 0.025 Uiso 1 1 calc R
H40A H 0.168(6) -0.0312(15) 0.891(5) 0.031 Uiso 1 1 d D
H40B H 0.184(6) 0.037(2) 0.934(4) 0.031 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'
Ag Ag -0.8971 1.1015 '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'
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
N11 Ag1 N14 148.05(11) . 1_455
N11 Ag1 N24 115.61(11) . 4_566
N14 Ag1 N24 94.54(11) 1_455 4_566
N11 Ag1 N21 85.80(11) . .
N14 Ag1 N21 104.45(11) 1_455 .
N24 Ag1 N21 91.87(12) 4_566 .
H40A O40 H40B 104(4) . .
C23 N24 C25 116.3(4) . .
C23 N24 Ag1 121.4(3) . 4_565
C25 N24 Ag1 121.0(3) . 4_565
C12 C1 C22 113.3(3) . .
C12 C1 H1A 108.9 . .
C22 C1 H1A 108.9 . .
C12 C1 H1B 108.9 . .
C22 C1 H1B 108.9 . .
H1A C1 H1B 107.7 . .
O33 Cl31 O32 110.2(4) . .
O33 Cl31 O34 108.7(4) . .
O32 Cl31 O34 109.5(3) . .
O33 Cl31 O35 108.2(3) . .
O32 Cl31 O35 110.9(3) . .
O34 Cl31 O35 109.3(3) . .
C26 N21 C22 117.1(4) . .
C26 N21 Ag1 122.4(3) . .
C22 N21 Ag1 119.4(3) . .
N21 C26 C25 121.7(4) . .
N21 C26 H26 119.2 . .
C25 C26 H26 119.2 . .
N24 C23 C22 122.0(4) . .
N24 C23 H23 119.0 . .
C22 C23 H23 119.0 . .
C16 N11 C12 117.3(3) . .
C16 N11 Ag1 118.9(2) . .
C12 N11 Ag1 120.9(2) . .
N21 C22 C23 121.2(4) . .
N21 C22 C1 117.2(3) . .
C23 C22 C1 121.6(3) . .
N11 C12 C13 120.1(3) . .
N11 C12 C1 118.3(3) . .
C13 C12 C1 121.5(3) . .
C15 N14 C13 117.1(3) . .
C15 N14 Ag1 119.7(2) . 1_655
C13 N14 Ag1 121.4(2) . 1_655
N24 C25 C26 121.7(4) . .
N24 C25 H25 119.1 . .
C26 C25 H25 119.1 . .
N14 C13 C12 122.3(3) . .
N14 C13 H13 118.9 . .
C12 C13 H13 118.9 . .
N14 C15 C16 121.3(4) . .
N14 C15 H15 119.3 . .
C16 C15 H15 119.3 . .
N11 C16 C15 121.8(4) . .
N11 C16 H16 119.1 . .
C15 C16 H16 119.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N11 2.262(3) .
Ag1 N14 2.265(3) 1_455
Ag1 N24 2.432(4) 4_566
Ag1 N21 2.455(3) .
O40 H40A 0.847(19) .
O40 H40B 0.837(19) .
N24 C23 1.338(5) .
N24 C25 1.341(6) .
N24 Ag1 2.432(4) 4_565
C1 C12 1.501(5) .
C1 C22 1.509(5) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
Cl31 O33 1.389(4) .
Cl31 O32 1.393(5) .
Cl31 O34 1.407(4) .
Cl31 O35 1.432(3) .
N21 C26 1.332(5) .
N21 C22 1.335(5) .
C26 C25 1.382(6) .
C26 H26 0.9500 .
C23 C22 1.387(5) .
C23 H23 0.9500 .
N11 C16 1.342(5) .
N11 C12 1.351(5) .
C12 C13 1.390(5) .
N14 C15 1.337(5) .
N14 C13 1.338(5) .
N14 Ag1 2.265(3) 1_655
C25 H25 0.9500 .
C13 H13 0.9500 .
C15 C16 1.380(5) .
C15 H15 0.9500 .
C16 H16 0.9500 .
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
N11 Ag1 N21 C26 -147.0(3) .
N14 Ag1 N21 C26 63.7(3) 1_455
N24 Ag1 N21 C26 -31.4(3) 4_566
N11 Ag1 N21 C22 20.7(3) .
N14 Ag1 N21 C22 -128.6(3) 1_455
N24 Ag1 N21 C22 136.3(3) 4_566
C22 N21 C26 C25 0.1(6) .
Ag1 N21 C26 C25 168.0(3) .
C25 N24 C23 C22 1.1(6) .
Ag1 N24 C23 C22 -165.9(3) 4_565
N14 Ag1 N11 C16 -104.5(3) 1_455
N24 Ag1 N11 C16 54.7(3) 4_566
N21 Ag1 N11 C16 144.7(3) .
N14 Ag1 N11 C12 95.6(3) 1_455
N24 Ag1 N11 C12 -105.3(3) 4_566
N21 Ag1 N11 C12 -15.2(3) .
C26 N21 C22 C23 0.7(6) .
Ag1 N21 C22 C23 -167.6(3) .
C26 N21 C22 C1 -177.1(4) .
Ag1 N21 C22 C1 14.6(4) .
N24 C23 C22 N21 -1.4(6) .
N24 C23 C22 C1 176.3(4) .
C12 C1 C22 N21 -70.0(4) .
C12 C1 C22 C23 112.2(4) .
C16 N11 C12 C13 -2.0(5) .
Ag1 N11 C12 C13 158.2(3) .
C16 N11 C12 C1 174.7(3) .
Ag1 N11 C12 C1 -25.0(4) .
C22 C1 C12 N11 78.8(4) .
C22 C1 C12 C13 -104.5(4) .
C23 N24 C25 C26 -0.3(7) .
Ag1 N24 C25 C26 166.8(3) 4_565
N21 C26 C25 N24 -0.3(7) .
C15 N14 C13 C12 -0.1(5) .
Ag1 N14 C13 C12 -164.4(3) 1_655
N11 C12 C13 N14 2.5(6) .
C1 C12 C13 N14 -174.2(3) .
C13 N14 C15 C16 -2.5(6) .
Ag1 N14 C15 C16 162.1(3) 1_655
C12 N11 C16 C15 -0.6(6) .
Ag1 N11 C16 C15 -161.2(3) .
N14 C15 C16 N11 3.0(6) .
