#------------------------------------------------------------------------------
#$Date: 2019-11-06 00:31:29 +0200 (Wed, 06 Nov 2019) $
#$Revision: 223361 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/52/4515245.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_4515245
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            'C19 H17 Ag N8 O4'
_chemical_formula_weight         529.28
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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                 116.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.451(6)
_cell_length_b                   14.546(8)
_cell_length_c                   15.362(7)
_cell_measurement_reflns_used    4778
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.46
_cell_volume                     2099(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10764
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  0.8638
_exptl_absorpt_correction_T_min  0.8397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0385P)²+2.5897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                3106
_reflns_number_total             3706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am9b16386_si_002.cif
_cod_data_source_block           243_NO3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' 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 '_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_cell_volume        2099.0(19)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4515245
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 0.65906(3) 0.504555(16) 0.595207(18) 0.03667(11) Uani 1 1 d .
O1 O 0.3102(4) 0.4140(2) 0.1827(3) 0.1024(14) Uani 1 1 d .
O2 O 0.4736(4) 0.4833(3) 0.1685(4) 0.1134(16) Uani 1 1 d .
O3 O 0.2633(4) 0.5233(3) 0.0811(3) 0.1018(13) Uani 1 1 d .
O4 O 0.0271(5) 0.1093(4) 0.4769(4) 0.153(2) Uani 1 1 d .
H4A H -0.0585 0.0922 0.4438 0.230 Uiso 1 1 d R
H4B H 0.0755 0.0619 0.5046 0.230 Uiso 1 1 d R
N1 N 0.3952(3) 0.34055(18) 0.42313(19) 0.0330(6) Uani 1 1 d .
N2 N 0.6427(3) 0.45288(17) 0.44486(18) 0.0315(6) Uani 1 1 d .
N3 N 0.7361(3) 0.49220(16) 0.41314(19) 0.0316(6) Uani 1 1 d .
N4 N 0.6737(2) 0.35469(16) 0.34779(17) 0.0262(5) Uani 1 1 d .
N5 N 1.0757(3) 0.4637(2) 0.3145(2) 0.0420(7) Uani 1 1 d .
N6 N 0.6564(3) 0.11890(18) 0.18516(19) 0.0358(6) Uani 1 1 d .
N7 N 0.3473(4) 0.4727(2) 0.1425(2) 0.0519(8) Uani 1 1 d .
N8 N -0.0941(9) 0.1941(5) 0.0532(5) 0.196(4) Uani 1 1 d .
C1 C 0.5137(3) 0.3050(2) 0.4232(2) 0.0295(6) Uani 1 1 d .
C2 C 0.3088(4) 0.2826(2) 0.4400(3) 0.0440(8) Uani 1 1 d .
H2 H 0.2261 0.3061 0.4402 0.053 Uiso 1 1 calc R
C3 C 0.3361(4) 0.1901(3) 0.4571(3) 0.0549(10) Uani 1 1 d .
H3 H 0.2733 0.1523 0.4686 0.066 Uiso 1 1 calc R
C4 C 0.4573(4) 0.1546(3) 0.4570(3) 0.0524(9) Uani 1 1 d .
H4 H 0.4775 0.0922 0.4676 0.063 Uiso 1 1 calc R
C5 C 0.5486(4) 0.2126(2) 0.4408(3) 0.0433(8) Uani 1 1 d .
H5 H 0.6325 0.1903 0.4417 0.052 Uiso 1 1 calc R
C6 C 0.6068(3) 0.3712(2) 0.4051(2) 0.0279(6) Uani 1 1 d .
C7 C 0.7533(3) 0.4322(2) 0.3556(2) 0.0284(6) Uani 1 1 d .
C8 C 0.8427(3) 0.4434(2) 0.3044(2) 0.0289(6) Uani 1 1 d .
C9 C 0.9870(3) 0.4593(2) 0.3560(2) 0.0343(7) Uani 1 1 d .
H9 H 1.0242 0.4673 0.4226 0.041 Uiso 1 1 calc R
C10 C 1.0205(4) 0.4518(3) 0.2191(3) 0.0433(8) Uani 1 1 d .
H10 H 1.0816 0.4531 0.1897 0.052 Uiso 1 1 calc R
C11 C 0.8780(4) 0.4378(3) 0.1618(3) 0.0491(9) Uani 1 1 d .
H11 H 0.8435 0.4317 0.0951 0.059 Uiso 1 1 calc R
C12 C 0.7875(4) 0.4332(3) 0.2047(2) 0.0431(8) Uani 1 1 d .
H12 H 0.6906 0.4233 0.1676 0.052 Uiso 1 1 calc R
C13 C 0.6671(3) 0.2739(2) 0.2923(2) 0.0281(6) Uani 1 1 d .
C14 C 0.5380(3) 0.2412(2) 0.2248(2) 0.0336(7) Uani 1 1 d .
H14 H 0.4535 0.2712 0.2134 0.040 Uiso 1 1 calc R
C15 C 0.5378(3) 0.1624(2) 0.1743(2) 0.0356(7) Uani 1 1 d .
H15 H 0.4507 0.1384 0.1307 0.043 Uiso 1 1 calc R
C16 C 0.7795(4) 0.1535(2) 0.2501(3) 0.0433(8) Uani 1 1 d .
H16 H 0.8632 0.1247 0.2577 0.052 Uiso 1 1 calc R
C17 C 0.7904(3) 0.2292(2) 0.3067(3) 0.0402(8) Uani 1 1 d .
H17 H 0.8783 0.2494 0.3531 0.048 Uiso 1 1 calc R
C18 C 0.0202(7) 0.2016(4) 0.1070(4) 0.0902(17) Uani 1 1 d .
C19 C 0.1560(6) 0.2082(5) 0.1793(6) 0.147(3) Uani 1 1 d .
H19A H 0.1528 0.2170 0.2402 0.221 Uiso 1 1 calc R
H19B H 0.2033 0.2595 0.1668 0.221 Uiso 1 1 calc R
H19C H 0.2072 0.1527 0.1816 0.221 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'
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
N6 Ag1 N1 140.95(9) 4_566 3_666
N6 Ag1 N2 109.15(10) 4_566 .
N1 Ag1 N2 106.40(9) 3_666 .
N6 Ag1 N5 96.46(10) 4_566 3_766
N1 Ag1 N5 92.32(10) 3_666 3_766
N2 Ag1 N5 100.71(9) . 3_766
N6 Ag1 Ag1 103.23(7) 4_566 3_666
N1 Ag1 Ag1 80.47(7) 3_666 3_666
N2 Ag1 Ag1 60.81(7) . 3_666
N5 Ag1 Ag1 156.49(7) 3_766 3_666
H4A O4 H4B 107.6 . .
C1 N1 C2 117.2(3) . .
C1 N1 Ag1 123.6(2) . 3_666
C2 N1 Ag1 119.1(2) . 3_666
C6 N2 N3 108.1(2) . .
C6 N2 Ag1 128.8(2) . .
N3 N2 Ag1 116.77(18) . .
C7 N3 N2 106.7(2) . .
C6 N4 C7 105.1(2) . .
C6 N4 C13 128.5(2) . .
C7 N4 C13 126.4(2) . .
C10 N5 C9 117.5(3) . .
C10 N5 Ag1 117.9(2) . 3_766
C9 N5 Ag1 124.5(2) . 3_766
C16 N6 C15 116.9(3) . .
C16 N6 Ag1 119.2(2) . 4_565
C15 N6 Ag1 123.8(2) . 4_565
O2 N7 O1 117.9(4) . .
O2 N7 O3 119.5(4) . .
O1 N7 O3 122.5(4) . .
N1 C1 C5 122.5(3) . .
N1 C1 C6 115.6(3) . .
C5 C1 C6 121.9(3) . .
N1 C2 C3 123.4(3) . .
N1 C2 H2 118.3 . .
C3 C2 H2 118.3 . .
C4 C3 C2 118.9(3) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
C3 C4 C5 119.0(3) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
C4 C5 C1 119.1(3) . .
C4 C5 H5 120.5 . .
C1 C5 H5 120.5 . .
N2 C6 N4 109.7(2) . .
N2 C6 C1 125.4(3) . .
N4 C6 C1 124.9(3) . .
N3 C7 N4 110.4(2) . .
N3 C7 C8 126.5(3) . .
N4 C7 C8 123.1(3) . .
C9 C8 C12 118.2(3) . .
C9 C8 C7 120.1(3) . .
C12 C8 C7 121.6(3) . .
N5 C9 C8 123.0(3) . .
N5 C9 H9 118.5 . .
C8 C9 H9 118.5 . .
N5 C10 C11 123.4(3) . .
N5 C10 H10 118.3 . .
C11 C10 H10 118.3 . .
C12 C11 C10 118.8(3) . .
C12 C11 H11 120.6 . .
C10 C11 H11 120.6 . .
C11 C12 C8 119.0(3) . .
C11 C12 H12 120.5 . .
C8 C12 H12 120.5 . .
C17 C13 C14 120.0(3) . .
C17 C13 N4 119.6(3) . .
C14 C13 N4 120.4(3) . .
C13 C14 C15 117.9(3) . .
C13 C14 H14 121.0 . .
C15 C14 H14 121.0 . .
N6 C15 C14 123.3(3) . .
N6 C15 H15 118.3 . .
C14 C15 H15 118.3 . .
N6 C16 C17 124.1(3) . .
N6 C16 H16 118.0 . .
C17 C16 H16 118.0 . .
C13 C17 C16 117.7(3) . .
C13 C17 H17 121.1 . .
C16 C17 H17 121.1 . .
N8 C18 C19 174.6(9) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N6 2.274(3) 4_566
Ag1 N1 2.310(3) 3_666
Ag1 N2 2.363(3) .
Ag1 N5 2.540(3) 3_766
Ag1 Ag1 3.332(2) 3_666
O1 N7 1.213(4) .
O2 N7 1.210(5) .
O3 N7 1.215(5) .
O4 H4A 0.8499 .
O4 H4B 0.8508 .
N1 C1 1.341(4) .
N1 C2 1.342(4) .
N1 Ag1 2.310(3) 3_666
N2 C6 1.313(4) .
N2 N3 1.391(3) .
N3 C7 1.309(4) .
N4 C6 1.364(4) .
N4 C7 1.375(4) .
N4 C13 1.436(4) .
N5 C10 1.329(4) .
N5 C9 1.337(4) .
N5 Ag1 2.540(3) 3_766
N6 C16 1.334(4) .
N6 C15 1.335(4) .
N6 Ag1 2.274(3) 4_565
N8 C18 1.121(8) .
C1 C5 1.388(4) .
C1 C6 1.480(4) .
C2 C3 1.377(5) .
C2 H2 0.9300 .
C3 C4 1.369(5) .
C3 H3 0.9300 .
C4 C5 1.376(5) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C7 C8 1.471(4) .
C8 C9 1.381(4) .
C8 C12 1.387(4) .
C9 H9 0.9300 .
C10 C11 1.373(5) .
C10 H10 0.9300 .
C11 C12 1.372(5) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C17 1.372(4) .
C13 C14 1.376(4) .
C14 C15 1.384(4) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.376(5) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.369(8) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
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
N6 Ag1 N2 C6 14.2(3) 4_566
N1 Ag1 N2 C6 -149.4(3) 3_666
N5 Ag1 N2 C6 114.9(3) 3_766
Ag1 Ag1 N2 C6 -80.6(3) 3_666
N6 Ag1 N2 N3 -134.2(2) 4_566
N1 Ag1 N2 N3 62.3(2) 3_666
N5 Ag1 N2 N3 -33.4(2) 3_766
Ag1 Ag1 N2 N3 131.1(2) 3_666
C6 N2 N3 C7 -0.3(3) .
Ag1 N2 N3 C7 154.22(19) .
C2 N1 C1 C5 -0.7(5) .
Ag1 N1 C1 C5 175.6(2) 3_666
C2 N1 C1 C6 -179.5(3) .
Ag1 N1 C1 C6 -3.3(4) 3_666
C1 N1 C2 C3 0.0(5) .
Ag1 N1 C2 C3 -176.4(3) 3_666
N1 C2 C3 C4 -0.1(6) .
C2 C3 C4 C5 0.7(6) .
C3 C4 C5 C1 -1.3(6) .
N1 C1 C5 C4 1.4(5) .
C6 C1 C5 C4 -179.9(3) .
N3 N2 C6 N4 0.1(3) .
Ag1 N2 C6 N4 -150.3(2) .
N3 N2 C6 C1 177.3(3) .
Ag1 N2 C6 C1 26.8(4) .
C7 N4 C6 N2 0.1(3) .
C13 N4 C6 N2 178.8(3) .
C7 N4 C6 C1 -177.1(3) .
C13 N4 C6 C1 1.7(5) .
N1 C1 C6 N2 44.7(4) .
C5 C1 C6 N2 -134.1(3) .
N1 C1 C6 N4 -138.6(3) .
C5 C1 C6 N4 42.6(4) .
N2 N3 C7 N4 0.3(3) .
N2 N3 C7 C8 179.8(3) .
C6 N4 C7 N3 -0.2(3) .
C13 N4 C7 N3 -179.1(3) .
C6 N4 C7 C8 -179.8(3) .
C13 N4 C7 C8 1.4(4) .
N3 C7 C8 C9 58.9(4) .
N4 C7 C8 C9 -121.6(3) .
N3 C7 C8 C12 -124.8(4) .
N4 C7 C8 C12 54.6(4) .
C10 N5 C9 C8 -0.2(5) .
Ag1 N5 C9 C8 178.9(2) 3_766
C12 C8 C9 N5 -1.1(5) .
C7 C8 C9 N5 175.3(3) .
C9 N5 C10 C11 1.8(6) .
Ag1 N5 C10 C11 -177.4(3) 3_766
N5 C10 C11 C12 -1.9(6) .
C10 C11 C12 C8 0.5(6) .
C9 C8 C12 C11 1.0(5) .
C7 C8 C12 C11 -175.4(3) .
C6 N4 C13 C17 -124.2(3) .
C7 N4 C13 C17 54.3(4) .
C6 N4 C13 C14 55.8(4) .
C7 N4 C13 C14 -125.6(3) .
C17 C13 C14 C15 0.9(5) .
N4 C13 C14 C15 -179.1(3) .
C16 N6 C15 C14 1.7(5) .
Ag1 N6 C15 C14 -175.4(2) 4_565
C13 C14 C15 N6 -2.7(5) .
C15 N6 C16 C17 1.2(5) .
Ag1 N6 C16 C17 178.4(3) 4_565
C14 C13 C17 C16 1.7(5) .
N4 C13 C17 C16 -178.3(3) .
N6 C16 C17 C13 -2.8(6) .
