#------------------------------------------------------------------------------
#$Date: 2019-11-06 00:31:29 +0200 (Wed, 06 Nov 2019) $
#$Revision: 223361 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/52/4515243.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_4515243
loop_
_publ_author_name
'Li, Cheng-Peng'
'Zhou, Hang'
'Wang, Jia-Jun'
'Liu, Bo-Lan'
'Wang, Si'
'Yang, Xi'
'Wang, Zhong-Liang'
'Liu, Chun-Sen'
'Du, Miao'
'Zhou, Wuzong'
_publ_section_title
;
 Mechanism-Property Correlation in Coordination Polymer Crystals towards
 Design of Superior Sorbent.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.9b16386
_journal_year                    2019
_chemical_formula_sum            'C18 H20 Ag N7 O6'
_chemical_formula_weight         538.28
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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                 104.400(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0017(15)
_cell_length_b                   14.488(2)
_cell_length_c                   15.422(3)
_cell_measurement_reflns_used    4046
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.53
_cell_volume                     2164.5(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12269
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  0.9082
_exptl_absorpt_correction_T_min  0.7985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3812
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0436
_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)+(0.0484P)²+6.2145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                3297
_reflns_number_total             3812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am9b16386_si_002.cif
_cod_data_source_block           244_NO3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4515243
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
Ag1 Ag 0.45660(3) 0.56754(2) 0.56293(2) 0.03115(14) Uani 1 1 d .
N1 N 0.3458(4) 0.3760(3) 0.6446(3) 0.0322(9) Uani 1 1 d .
N2 N 0.4549(4) 0.4147(2) 0.6155(2) 0.0293(8) Uani 1 1 d .
N3 N 0.5360(4) 0.2992(2) 0.7041(2) 0.0262(8) Uani 1 1 d .
N4 N 0.7189(4) 0.4102(3) 0.5615(3) 0.0324(9) Uani 1 1 d .
N6 N 0.1641(4) 0.1418(3) 0.8335(3) 0.0414(10) Uani 1 1 d .
C2 C 0.5662(4) 0.3679(3) 0.6521(3) 0.0267(9) Uani 1 1 d .
C1 C 0.3970(4) 0.3073(3) 0.6966(3) 0.0285(9) Uani 1 1 d .
C3 C 0.7067(4) 0.3921(3) 0.6435(3) 0.0286(9) Uani 1 1 d .
C4 C 0.8141(5) 0.4002(3) 0.7193(3) 0.0387(11) Uani 1 1 d .
H4 H 0.8006 0.3878 0.7757 0.046 Uiso 1 1 calc R
C5 C 0.9415(6) 0.4271(4) 0.7094(4) 0.0551(15) Uani 1 1 d .
H5 H 1.0152 0.4349 0.7592 0.066 Uiso 1 1 calc R
C6 C 0.9580(6) 0.4421(5) 0.6250(4) 0.0655(19) Uani 1 1 d .
H6 H 1.0440 0.4577 0.6163 0.079 Uiso 1 1 calc R
C7 C 0.8448(5) 0.4338(4) 0.5532(4) 0.0535(15) Uani 1 1 d .
H7 H 0.8562 0.4451 0.4961 0.064 Uiso 1 1 calc R
C8 C 0.6290(3) 0.23432(19) 0.75663(16) 0.0262(9) Uani 1 1 d G
C12 C 0.6497(3) 0.23307(19) 0.84914(16) 0.0350(11) Uani 1 1 d G
H12 H 0.5954 0.2698 0.8763 0.042 Uiso 1 1 calc R
C11 C 0.7514(3) 0.1770(2) 0.90110(12) 0.0360(11) Uani 1 1 d G
H11 H 0.7652 0.1761 0.9630 0.043 Uiso 1 1 calc R
N5 N 0.8324(2) 0.12212(18) 0.86055(15) 0.0329(9) Uani 1 1 d G
C10 C 0.8118(3) 0.12336(19) 0.76803(16) 0.0360(11) Uani 1 1 d G
H10 H 0.8660 0.0867 0.7409 0.043 Uiso 1 1 calc R
C9 C 0.7101(3) 0.1795(2) 0.71607(12) 0.0330(10) Uani 1 1 d G
H9 H 0.6962 0.1803 0.6542 0.040 Uiso 1 1 calc R
C13 C 0.3180(4) 0.2476(3) 0.7435(3) 0.0304(10) Uani 1 1 d .
C14 C 0.3174(5) 0.1527(3) 0.7380(3) 0.0401(12) Uani 1 1 d .
H14 H 0.3693 0.1224 0.7044 0.048 Uiso 1 1 calc R
C15 C 0.2379(5) 0.1033(4) 0.7836(3) 0.0411(12) Uani 1 1 d .
H15 H 0.2366 0.0393 0.7786 0.049 Uiso 1 1 calc R
C16 C 0.1651(7) 0.2326(4) 0.8373(5) 0.0616(17) Uani 1 1 d .
H16 H 0.1119 0.2610 0.8713 0.074 Uiso 1 1 calc R
C17 C 0.2398(6) 0.2888(4) 0.7940(4) 0.0525(15) Uani 1 1 d .
H17 H 0.2371 0.3526 0.7991 0.063 Uiso 1 1 calc R
N7 N 0.4424(5) 0.1488(3) 0.4947(3) 0.0701(16) Uani 1 1 d D
O1 O 0.4215(7) 0.0934(5) 0.4333(4) 0.111(2) Uani 1 1 d D
O2 O 0.5401(7) 0.2017(6) 0.5066(4) 0.126(3) Uani 1 1 d D
O3 O 0.3631(7) 0.1530(4) 0.5433(4) 0.107(2) Uani 1 1 d D
O4 O 0.7004(6) 0.0357(4) 0.4172(4) 0.1042(19) Uani 1 1 d .
H4A H 0.7231 -0.0130 0.4482 0.156 Uiso 1 1 d R
H4B H 0.6458 0.0636 0.4426 0.156 Uiso 1 1 d R
O5 O 0.1071(10) 0.0397(5) 0.3628(5) 0.150(3) Uani 1 1 d .
H5A H 0.0788 0.0247 0.4094 0.225 Uiso 1 1 d R
H5B H 0.1944 0.0446 0.3747 0.225 Uiso 1 1 d R
O6 O -0.0361(11) 0.1254(11) 0.4757(11) 0.254(7) Uani 1 1 d .
H6A H -0.0897 0.0829 0.4769 0.380 Uiso 1 1 d R
C18 C -0.0149(19) 0.1779(14) 0.5562(8) 0.213(10) Uani 1 1 d .
H18A H -0.0355 0.2416 0.5417 0.320 Uiso 1 1 calc R
H18B H 0.0796 0.1722 0.5895 0.320 Uiso 1 1 calc R
H18C H -0.0744 0.1553 0.5916 0.320 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'
Ag Ag -0.8971 1.1015 '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'
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
N4 Ag1 N5 143.5(3) 3_666 2_656
N4 Ag1 N2 110.61(13) 3_666 .
N5 Ag1 N2 103.4(2) 2_656 .
N4 Ag1 N6 94.85(14) 3_666 2_556
N5 Ag1 N6 93.0(2) 2_656 2_556
N2 Ag1 N6 98.06(14) . 2_556
N4 Ag1 Ag1 80.52(10) 3_666 3_666
N5 Ag1 Ag1 100.3(2) 2_656 3_666
N2 Ag1 Ag1 69.00(9) . 3_666
N6 Ag1 Ag1 163.18(10) 2_556 3_666
C1 N1 N2 106.6(3) . .
C2 N2 N1 107.6(3) . .
C2 N2 Ag1 123.9(3) . .
N1 N2 Ag1 124.1(3) . .
C2 N3 C1 104.9(3) . .
C2 N3 C8 127.6(3) . .
C1 N3 C8 127.5(3) . .
C3 N4 C7 117.0(4) . .
C3 N4 Ag1 126.6(3) . 3_666
C7 N4 Ag1 115.3(3) . 3_666
C15 N6 C16 116.7(4) . .
C15 N6 Ag1 128.9(3) . 2_546
C16 N6 Ag1 113.9(3) . 2_546
N2 C2 N3 110.2(4) . .
N2 C2 C3 124.2(4) . .
N3 C2 C3 125.5(4) . .
N1 C1 N3 110.6(4) . .
N1 C1 C13 125.0(4) . .
N3 C1 C13 124.3(4) . .
N4 C3 C4 123.6(4) . .
N4 C3 C2 116.5(4) . .
C4 C3 C2 119.8(4) . .
C5 C4 C3 118.4(5) . .
C5 C4 H4 120.8 . .
C3 C4 H4 120.8 . .
C6 C5 C4 119.0(5) . .
C6 C5 H5 120.5 . .
C4 C5 H5 120.5 . .
C5 C6 C7 118.7(5) . .
C5 C6 H6 120.6 . .
C7 C6 H6 120.6 . .
N4 C7 C6 123.2(5) . .
N4 C7 H7 118.4 . .
C6 C7 H7 118.4 . .
C12 C8 C9 120.0 . .
C12 C8 N3 120.1(2) . .
C9 C8 N3 119.5(2) . .
C8 C12 C11 120.0 . .
C8 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C11 N5 120.0 . .
C12 C11 H11 120.0 . .
N5 C11 H11 120.0 . .
C10 N5 C11 120.0 . .
C10 N5 Ag1 114.62(13) . 2_646
C11 N5 Ag1 122.14(13) . 2_646
N5 C10 C9 120.0 . .
N5 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C9 C8 120.0 . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C17 C13 C14 118.3(4) . .
C17 C13 C1 118.3(4) . .
C14 C13 C1 123.3(4) . .
C13 C14 C15 118.6(5) . .
C13 C14 H14 120.7 . .
C15 C14 H14 120.7 . .
N6 C15 C14 123.7(5) . .
N6 C15 H15 118.2 . .
C14 C15 H15 118.2 . .
N6 C16 C17 124.4(5) . .
N6 C16 H16 117.8 . .
C17 C16 H16 117.8 . .
C13 C17 C16 118.2(5) . .
C13 C17 H17 120.9 . .
C16 C17 H17 120.9 . .
O1 N7 O3 119.9(6) . .
O1 N7 O2 120.4(6) . .
O3 N7 O2 119.7(6) . .
H4A O4 H4B 104.3 . .
H5A O5 H5B 112.0 . .
C18 O6 H6A 109.7 . .
O6 C18 H18A 109.5 . .
O6 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O6 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N4 2.279(4) 3_666
Ag1 N5 2.287(11) 2_656
Ag1 N2 2.359(4) .
Ag1 N6 2.475(4) 2_556
Ag1 Ag1 3.0314(7) 3_666
N1 C1 1.301(6) .
N1 N2 1.397(5) .
N2 C2 1.306(5) .
N3 C2 1.358(5) .
N3 C1 1.372(5) .
N3 C8 1.425(4) .
N4 C3 1.326(6) .
N4 C7 1.341(6) .
N4 Ag1 2.279(4) 3_666
N6 C15 1.316(7) .
N6 C16 1.317(7) .
N6 Ag1 2.475(4) 2_546
C2 C3 1.486(6) .
C1 C13 1.476(6) .
C3 C4 1.383(6) .
C4 C5 1.378(7) .
C4 H4 0.9300 .
C5 C6 1.369(9) .
C5 H5 0.9300 .
C6 C7 1.379(8) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C12 1.3900 .
C8 C9 1.3900 .
C12 C11 1.3900 .
C12 H12 0.9300 .
C11 N5 1.3900 .
C11 H11 0.9300 .
N5 C10 1.3900 .
N5 Ag1 2.2873(19) 2_646
C10 C9 1.3900 .
C10 H10 0.9300 .
C9 H9 0.9300 .
C13 C17 1.370(7) .
C13 C14 1.378(7) .
C14 C15 1.383(7) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.383(8) .
C16 H16 0.9300 .
C17 H17 0.9300 .
N7 O1 1.220(3) .
N7 O3 1.220(3) .
N7 O2 1.220(3) .
O4 H4A 0.8500 .
O4 H4B 0.8500 .
O5 H5A 0.8630 .
O5 H5B 0.8500 .
O6 C18 1.427(19) .
O6 H6A 0.8200 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4A O3 0.85 2.22 2.905(8) 137.5 3_656
O4 H4B N7 0.85 2.67 3.509(8) 170.0 .
O4 H4B O1 0.85 2.25 2.981(10) 143.7 .
O4 H4B O2 0.85 2.57 3.370(11) 156.9 .
O5 H5A O6 0.86 2.25 2.804(18) 121.6 .
O5 H5B O1 0.85 2.34 3.159(12) 163.3 .
O6 H6A O4 0.82 2.18 2.875(14) 142.4 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_4
C1 N1 N2 C2 -0.6(5) . .
C1 N1 N2 Ag1 -157.7(3) . .
N4 Ag1 N2 C2 145.0(3) 3_666 .
N5 Ag1 N2 C2 -21.6(4) 2_656 .
N6 Ag1 N2 C2 -116.6(4) 2_556 .
Ag1 Ag1 N2 C2 74.5(3) 3_666 .
N4 Ag1 N2 N1 -61.5(4) 3_666 .
N5 Ag1 N2 N1 131.9(4) 2_656 .
N6 Ag1 N2 N1 36.8(3) 2_556 .
Ag1 Ag1 N2 N1 -132.1(3) 3_666 .
N1 N2 C2 N3 0.3(5) . .
Ag1 N2 C2 N3 157.5(3) . .
N1 N2 C2 C3 -175.0(4) . .
Ag1 N2 C2 C3 -17.9(6) . .
C1 N3 C2 N2 0.0(5) . .
C8 N3 C2 N2 -178.6(4) . .
C1 N3 C2 C3 175.3(4) . .
C8 N3 C2 C3 -3.3(7) . .
N2 N1 C1 N3 0.6(5) . .
N2 N1 C1 C13 178.9(4) . .
C2 N3 C1 N1 -0.4(5) . .
C8 N3 C1 N1 178.2(4) . .
C2 N3 C1 C13 -178.7(4) . .
C8 N3 C1 C13 -0.1(7) . .
C7 N4 C3 C4 2.9(7) . .
Ag1 N4 C3 C4 -164.6(4) 3_666 .
C7 N4 C3 C2 178.8(5) . .
Ag1 N4 C3 C2 11.4(6) 3_666 .
N2 C2 C3 N4 -48.0(6) . .
N3 C2 C3 N4 137.3(4) . .
N2 C2 C3 C4 128.0(5) . .
N3 C2 C3 C4 -46.6(7) . .
N4 C3 C4 C5 -1.1(8) . .
C2 C3 C4 C5 -176.9(5) . .
C3 C4 C5 C6 -1.8(9) . .
C4 C5 C6 C7 2.8(10) . .
C3 N4 C7 C6 -1.8(9) . .
Ag1 N4 C7 C6 167.1(6) 3_666 .
C5 C6 C7 N4 -1.1(11) . .
C2 N3 C8 C12 117.0(4) . .
C1 N3 C8 C12 -61.3(5) . .
C2 N3 C8 C9 -55.9(5) . .
C1 N3 C8 C9 125.8(4) . .
C9 C8 C12 C11 0.0 . .
N3 C8 C12 C11 -172.8(3) . .
C8 C12 C11 N5 0.0 . .
C12 C11 N5 C10 0.0 . .
C12 C11 N5 Ag1 158.56(19) . 2_646
C11 N5 C10 C9 0.0 . .
Ag1 N5 C10 C9 -160.09(18) 2_646 .
N5 C10 C9 C8 0.0 . .
C12 C8 C9 C10 0.0 . .
N3 C8 C9 C10 172.9(3) . .
N1 C1 C13 C17 -51.7(7) . .
N3 C1 C13 C17 126.4(5) . .
N1 C1 C13 C14 127.4(5) . .
N3 C1 C13 C14 -54.5(7) . .
C17 C13 C14 C15 0.1(8) . .
C1 C13 C14 C15 -178.9(4) . .
C16 N6 C15 C14 1.8(8) . .
Ag1 N6 C15 C14 -170.2(4) 2_546 .
C13 C14 C15 N6 -1.2(8) . .
C15 N6 C16 C17 -1.3(10) . .
Ag1 N6 C16 C17 171.9(6) 2_546 .
C14 C13 C17 C16 0.4(9) . .
C1 C13 C17 C16 179.5(6) . .
N6 C16 C17 C13 0.3(11) . .
