#------------------------------------------------------------------------------
#$Date: 2017-03-04 15:02:56 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193394 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/40/4514046.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_4514046
loop_
_publ_author_name
'Li, Cheng-Peng'
'Liu, Bo-Lan'
'Wang, Lei'
'Liu, Yue'
'Tian, Jia-Yue'
'Liu, Chun-Sen'
'Du, Miao'
_publ_section_title
;
 Tracking the Superefficient Anion Exchange of a Dynamic Porous Material
 Constructed by Ag(I) Nitrate and Tripyridyltriazole via Multistep
 Single-Crystal to Single-Crystal Transformations.
;
_journal_issue                   8
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              7202
_journal_page_last               7208
_journal_paper_doi               10.1021/acsami.6b16757
_journal_volume                  9
_journal_year                    2017
_chemical_formula_sum            'C17 H12 Ag Mn N6 O4'
_chemical_formula_weight         527.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.077(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3008(3)
_cell_length_b                   18.1909(3)
_cell_length_c                   11.4385(3)
_cell_measurement_reflns_used    2592
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.1930
_cell_measurement_theta_min      3.3290
_cell_volume                     1839.75(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5281
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.789
_exptl_absorpt_correction_T_max  0.6437
_exptl_absorpt_correction_T_min  0.6069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0334
_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)+(0.0272P)²+0.3626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                2686
_reflns_number_total             3184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am6b16757_si_003.cif
_cod_data_source_block           5.MnO4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4624 2016-04-14 12:54:50Z antanas 

 Adding full bibliography for 4514042--4514046.cif.
;
_cod_original_cell_volume        1839.75(8)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4514046
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.61218(3) 0.430687(15) 0.42222(3) 0.03339(12) Uani 1 1 d . . .
Mn1 Mn 0.10441(7) 0.05483(3) 0.37810(5) 0.03270(17) Uani 1 1 d . . .
O4 O 0.0746(4) -0.01879(15) 0.2961(2) 0.0483(8) Uani 1 1 d . . .
O5 O 0.2485(3) 0.04453(16) 0.4971(2) 0.0461(8) Uani 1 1 d . . .
O6 O -0.0409(4) 0.07399(16) 0.4205(3) 0.0556(9) Uani 1 1 d . . .
O7 O 0.1335(4) 0.12239(17) 0.2989(3) 0.0654(10) Uani 1 1 d . . .
C1 C 0.5097(6) 0.1540(2) 0.4460(5) 0.0630(15) Uani 1 1 d . . .
H1A H 0.4641 0.1240 0.3790 0.076 Uiso 1 1 calc R . .
C2 C 0.6399(6) 0.1307(2) 0.5279(5) 0.0599(14) Uani 1 1 d . . .
H2A H 0.6832 0.0864 0.5159 0.072 Uiso 1 1 calc R . .
C3 C 0.7072(6) 0.1727(3) 0.6283(5) 0.0603(14) Uani 1 1 d . . .
H3A H 0.7958 0.1573 0.6870 0.072 Uiso 1 1 calc R . .
C4 C 0.6405(5) 0.2393(2) 0.6414(4) 0.0469(12) Uani 1 1 d . . .
H4A H 0.6845 0.2698 0.7082 0.056 Uiso 1 1 calc R . .
C5 C 0.5093(4) 0.25891(19) 0.5541(3) 0.0261(8) Uani 1 1 d . . .
C6 C 0.4284(4) 0.32741(19) 0.5641(3) 0.0240(8) Uani 1 1 d . . .
C7 C 0.1425(5) 0.1572(2) 0.6798(3) 0.0337(9) Uani 1 1 d . . .
H7A H 0.0906 0.1166 0.6377 0.040 Uiso 1 1 calc R . .
C8 C 0.1855(4) 0.21154(19) 0.6129(3) 0.0311(9) Uani 1 1 d . . .
H8A H 0.1636 0.2076 0.5281 0.037 Uiso 1 1 calc R . .
C9 C 0.2612(4) 0.27138(18) 0.6750(3) 0.0222(8) Uani 1 1 d . . .
C10 C 0.2914(4) 0.2762(2) 0.7999(3) 0.0324(9) Uani 1 1 d . . .
H10A H 0.3421 0.3166 0.8437 0.039 Uiso 1 1 calc R . .
C11 C 0.2442(5) 0.2193(2) 0.8584(3) 0.0351(10) Uani 1 1 d . . .
H11A H 0.2641 0.2224 0.9431 0.042 Uiso 1 1 calc R . .
C12 C 0.2685(4) 0.40230(18) 0.6069(3) 0.0221(8) Uani 1 1 d . . .
C13 C -0.0040(4) 0.4048(2) 0.5748(4) 0.0371(10) Uani 1 1 d . . .
H13A H -0.0109 0.3686 0.5160 0.045 Uiso 1 1 calc R . .
C14 C 0.1374(4) 0.42991(18) 0.6394(3) 0.0231(8) Uani 1 1 d . . .
C15 C 0.1493(4) 0.4833(2) 0.7274(3) 0.0342(9) Uani 1 1 d . . .
H15A H 0.2430 0.5021 0.7728 0.041 Uiso 1 1 calc R . .
C16 C 0.0184(5) 0.5080(2) 0.7459(4) 0.0425(11) Uani 1 1 d . . .
H16A H 0.0231 0.5440 0.8047 0.051 Uiso 1 1 calc R . .
C17 C -0.1174(5) 0.4803(2) 0.6790(4) 0.0420(11) Uani 1 1 d . . .
H17A H -0.2041 0.4974 0.6943 0.050 Uiso 1 1 calc R . .
N1 N 0.4554(3) 0.39354(15) 0.5303(3) 0.0244(7) Uani 1 1 d . . .
N2 N 0.3540(3) 0.44140(15) 0.5583(2) 0.0226(7) Uani 1 1 d . . .
N3 N 0.3103(3) 0.32990(14) 0.6107(2) 0.0213(6) Uani 1 1 d . . .
N4 N 0.1714(4) 0.15979(15) 0.8009(3) 0.0292(7) Uani 1 1 d . . .
N5 N 0.4425(4) 0.21757(19) 0.4556(3) 0.0524(10) Uani 1 1 d . . .
N6 N -0.1318(4) 0.4288(2) 0.5904(3) 0.0476(10) 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'
Mn Mn 0.3368 0.7283 '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
N1 Ag1 N4 114.97(10) . 4_665
N1 Ag1 N2 109.30(9) . 3_666
N4 Ag1 N2 135.05(10) 4_665 3_666
N1 Ag1 N6 100.98(11) . 1_655
N4 Ag1 N6 95.84(11) 4_665 1_655
N2 Ag1 N6 82.88(11) 3_666 1_655
O5 Mn1 O7 109.19(16) . .
O5 Mn1 O4 110.27(15) . .
O7 Mn1 O4 109.75(16) . .
O5 Mn1 O6 109.24(16) . .
O7 Mn1 O6 108.05(18) . .
O4 Mn1 O6 110.30(16) . .
N5 C1 C2 123.8(5) . .
N5 C1 H1A 118.1 . .
C2 C1 H1A 118.1 . .
C1 C2 C3 119.3(4) . .
C1 C2 H2A 120.4 . .
C3 C2 H2A 120.4 . .
C2 C3 C4 118.5(4) . .
C2 C3 H3A 120.8 . .
C4 C3 H3A 120.8 . .
C5 C4 C3 118.5(4) . .
C5 C4 H4A 120.7 . .
C3 C4 H4A 120.7 . .
N5 C5 C4 123.1(3) . .
N5 C5 C6 115.1(3) . .
C4 C5 C6 121.7(3) . .
N1 C6 N3 109.7(3) . .
N1 C6 C5 126.9(3) . .
N3 C6 C5 123.4(3) . .
N4 C7 C8 123.5(3) . .
N4 C7 H7A 118.3 . .
C8 C7 H7A 118.3 . .
C9 C8 C7 118.2(3) . .
C9 C8 H8A 120.9 . .
C7 C8 H8A 120.9 . .
C8 C9 C10 119.8(3) . .
C8 C9 N3 121.0(3) . .
C10 C9 N3 119.2(3) . .
C9 C10 C11 117.7(3) . .
C9 C10 H10A 121.1 . .
C11 C10 H10A 121.1 . .
N4 C11 C10 124.0(3) . .
N4 C11 H11A 118.0 . .
C10 C11 H11A 118.0 . .
N2 C12 N3 109.4(3) . .
N2 C12 C14 125.6(3) . .
N3 C12 C14 124.7(3) . .
N6 C13 C14 124.5(4) . .
N6 C13 H13A 117.7 . .
C14 C13 H13A 117.7 . .
C13 C14 C15 118.4(3) . .
C13 C14 C12 118.8(3) . .
C15 C14 C12 122.7(3) . .
C16 C15 C14 117.9(4) . .
C16 C15 H15A 121.0 . .
C14 C15 H15A 121.0 . .
C17 C16 C15 120.5(4) . .
C17 C16 H16A 119.8 . .
C15 C16 H16A 119.8 . .
C16 C17 N6 122.5(4) . .
C16 C17 H17A 118.7 . .
N6 C17 H17A 118.7 . .
C6 N1 N2 107.5(3) . .
C6 N1 Ag1 130.0(2) . .
N2 N1 Ag1 122.1(2) . .
C12 N2 N1 107.5(3) . .
C12 N2 Ag1 125.3(2) . 3_666
N1 N2 Ag1 124.1(2) . 3_666
C6 N3 C12 105.9(3) . .
C6 N3 C9 126.5(3) . .
C12 N3 C9 126.4(3) . .
C7 N4 C11 116.8(3) . .
C7 N4 Ag1 126.0(2) . 4_566
C11 N4 Ag1 117.2(2) . 4_566
C1 N5 C5 116.7(4) . .
C13 N6 C17 116.2(4) . .
C13 N6 Ag1 124.5(3) . 1_455
C17 N6 Ag1 114.0(3) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.287(3) .
Ag1 N4 2.327(3) 4_665
Ag1 N2 2.349(3) 3_666
Ag1 N6 2.555(3) 1_655
Mn1 O5 1.597(3) .
Mn1 O7 1.599(3) .
Mn1 O4 1.609(3) .
Mn1 O6 1.609(3) .
C1 N5 1.335(5) .
C1 C2 1.348(7) .
C1 H1A 0.9300 .
C2 C3 1.360(6) .
C2 H2A 0.9300 .
C3 C4 1.389(6) .
C3 H3A 0.9300 .
C4 C5 1.363(5) .
C4 H4A 0.9300 .
C5 N5 1.336(5) .
C5 C6 1.479(5) .
C6 N1 1.312(4) .
C6 N3 1.362(4) .
C7 N4 1.327(4) .
C7 C8 1.383(5) .
C7 H7A 0.9300 .
C8 C9 1.369(5) .
C8 H8A 0.9300 .
C9 C10 1.371(5) .
C9 N3 1.446(4) .
C10 C11 1.377(5) .
C10 H10A 0.9300 .
C11 N4 1.336(4) .
C11 H11A 0.9300 .
C12 N2 1.312(4) .
C12 N3 1.370(4) .
C12 C14 1.470(5) .
C13 N6 1.329(5) .
C13 C14 1.371(5) .
C13 H13A 0.9300 .
C14 C15 1.378(5) .
C15 C16 1.374(5) .
C15 H15A 0.9300 .
C16 C17 1.355(6) .
C16 H16A 0.9300 .
C17 N6 1.357(5) .
C17 H17A 0.9300 .
N1 N2 1.392(4) .
N2 Ag1 2.349(3) 3_666
N4 Ag1 2.327(3) 4_566
N6 Ag1 2.555(3) 1_455
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N5 C1 C2 C3 1.5(8) . . . .
C1 C2 C3 C4 -1.5(7) . . . .
C2 C3 C4 C5 1.1(7) . . . .
C3 C4 C5 N5 -0.8(7) . . . .
C3 C4 C5 C6 177.5(4) . . . .
N5 C5 C6 N1 -97.4(5) . . . .
C4 C5 C6 N1 84.1(5) . . . .
N5 C5 C6 N3 81.9(4) . . . .
C4 C5 C6 N3 -96.5(5) . . . .
N4 C7 C8 C9 -0.3(6) . . . .
C7 C8 C9 C10 -0.4(5) . . . .
C7 C8 C9 N3 179.5(3) . . . .
C8 C9 C10 C11 0.4(5) . . . .
N3 C9 C10 C11 -179.5(3) . . . .
C9 C10 C11 N4 0.3(6) . . . .
N6 C13 C14 C15 0.4(6) . . . .
N6 C13 C14 C12 -175.8(4) . . . .
N2 C12 C14 C13 112.9(4) . . . .
N3 C12 C14 C13 -59.8(5) . . . .
N2 C12 C14 C15 -63.1(5) . . . .
N3 C12 C14 C15 124.2(4) . . . .
C13 C14 C15 C16 0.5(5) . . . .
C12 C14 C15 C16 176.5(3) . . . .
C14 C15 C16 C17 -0.1(6) . . . .
C15 C16 C17 N6 -1.2(7) . . . .
N3 C6 N1 N2 1.4(4) . . . .
C5 C6 N1 N2 -179.1(3) . . . .
N3 C6 N1 Ag1 -170.9(2) . . . .
C5 C6 N1 Ag1 8.6(5) . . . .
N4 Ag1 N1 C6 22.4(3) 4_665 . . .
N2 Ag1 N1 C6 -165.6(3) 3_666 . . .
N6 Ag1 N1 C6 -79.4(3) 1_655 . . .
N4 Ag1 N1 N2 -149.0(2) 4_665 . . .
N2 Ag1 N1 N2 23.0(3) 3_666 . . .
N6 Ag1 N1 N2 109.2(2) 1_655 . . .
N3 C12 N2 N1 -0.5(4) . . . .
C14 C12 N2 N1 -174.1(3) . . . .
N3 C12 N2 Ag1 -161.3(2) . . . 3_666
C14 C12 N2 Ag1 25.1(5) . . . 3_666
C6 N1 N2 C12 -0.6(4) . . . .
Ag1 N1 N2 C12 172.5(2) . . . .
C6 N1 N2 Ag1 160.5(2) . . . 3_666
Ag1 N1 N2 Ag1 -26.5(3) . . . 3_666
N1 C6 N3 C12 -1.7(4) . . . .
C5 C6 N3 C12 178.8(3) . . . .
N1 C6 N3 C9 -169.7(3) . . . .
C5 C6 N3 C9 10.9(5) . . . .
N2 C12 N3 C6 1.3(4) . . . .
C14 C12 N3 C6 175.0(3) . . . .
N2 C12 N3 C9 169.3(3) . . . .
C14 C12 N3 C9 -17.0(5) . . . .
C8 C9 N3 C6 -74.2(5) . . . .
C10 C9 N3 C6 105.7(4) . . . .
C8 C9 N3 C12 120.2(4) . . . .
C10 C9 N3 C12 -59.9(5) . . . .
C8 C7 N4 C11 0.9(6) . . . .
C8 C7 N4 Ag1 -177.5(3) . . . 4_566
C10 C11 N4 C7 -0.9(6) . . . .
C10 C11 N4 Ag1 177.7(3) . . . 4_566
C2 C1 N5 C5 -1.2(7) . . . .
C4 C5 N5 C1 0.8(6) . . . .
C6 C5 N5 C1 -177.6(4) . . . .
C14 C13 N6 C17 -1.5(6) . . . .
C14 C13 N6 Ag1 151.0(3) . . . 1_455
C16 C17 N6 C13 1.9(6) . . . .
C16 C17 N6 Ag1 -153.5(3) . . . 1_455
