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#$Date: 2021-03-31 12:40:34 +0300 (Wed, 31 Mar 2021) $
#$Revision: 263490 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/13/1561395.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_1561395
loop_
_publ_author_name
'Wu, Xue-Qian'
'Wen, Guo-Xuan'
'Wu, Ya-Pan'
'Dong, Wen-Wen'
'Zhao, Jun'
'Li, Dong-Sheng'
_publ_section_title
;
 A novel 3D Ag(I)-MOF: Surfactant-directed syntheses and catalytic
 degradation of o/m/p-Nitrophenol
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              243
_journal_page_last               247
_journal_paper_doi               10.1016/j.jssc.2016.08.001
_journal_volume                  242
_journal_year                    2016
_chemical_formula_sum            'C43 H28 Ag2 N4 O10'
_chemical_formula_weight         976.43
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.711(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.954(4)
_cell_length_b                   9.664(4)
_cell_length_c                   17.412(7)
_cell_measurement_reflns_used    4973
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.9
_cell_volume                     1826.6(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15661
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.143
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         6438
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0346
_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)+(0.0538P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                6091
_reflns_number_total             6438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-242-243.cif
_cod_data_source_block           w
_cod_original_cell_volume        1826.6(13)
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               1561395
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, 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 0.18415(4) -0.01795(4) 0.54540(3) 0.04670(14) Uani 1 1 d . . .
Ag2 Ag -0.18405(4) 1.08483(4) 0.45382(3) 0.04725(14) Uani 1 1 d . . .
C1 C 0.1741(5) 0.0090(5) 0.7445(3) 0.0290(11) Uani 1 1 d . . .
C2 C 0.1961(4) -0.1443(5) 0.7612(3) 0.0222(9) Uani 1 1 d . . .
C3 C 0.1041(4) -0.2375(5) 0.7325(3) 0.0261(10) Uani 1 1 d . . .
H3 H 0.0290 -0.2047 0.7080 0.031 Uiso 1 1 calc R . .
C4 C 0.1234(5) -0.3780(5) 0.7403(3) 0.0266(10) Uani 1 1 d . . .
H4 H 0.0597 -0.4396 0.7247 0.032 Uiso 1 1 calc R . .
C5 C 0.2385(5) -0.4268(5) 0.7715(3) 0.0252(11) Uani 1 1 d . . .
C6 C 0.3298(4) -0.3359(5) 0.8024(3) 0.0248(10) Uani 1 1 d . . .
H6 H 0.4057 -0.3699 0.8247 0.030 Uiso 1 1 calc R . .
C7 C 0.3082(4) -0.1927(4) 0.8001(2) 0.0215(9) Uani 1 1 d . . .
C8 C 0.2658(6) -0.5791(5) 0.7699(3) 0.0312(12) Uani 1 1 d . . .
C9 C 0.4059(4) -0.0960(4) 0.8361(3) 0.0232(10) Uani 1 1 d . . .
C10 C 0.4208(4) -0.0732(5) 0.9156(3) 0.0261(10) Uani 1 1 d . . .
H10 H 0.3716 -0.1203 0.9465 0.031 Uiso 1 1 calc R . .
C11 C 0.5096(5) 0.0204(5) 0.9491(3) 0.0276(10) Uani 1 1 d . . .
C12 C 0.5853(5) 0.0884(5) 0.9029(3) 0.0254(10) Uani 1 1 d . . .
H12 H 0.6432 0.1521 0.9251 0.031 Uiso 1 1 calc R . .
C13 C 0.5748(4) 0.0618(5) 0.8238(3) 0.0256(10) Uani 1 1 d . . .
C14 C 0.4829(4) -0.0297(5) 0.7905(3) 0.0238(10) Uani 1 1 d . . .
H14 H 0.4736 -0.0461 0.7374 0.029 Uiso 1 1 calc R . .
C15 C 0.5252(5) 0.0421(6) 1.0346(3) 0.0320(11) Uani 1 1 d . . .
C16 C 0.6653(4) 0.1242(5) 0.7771(3) 0.0242(10) Uani 1 1 d . . .
C17 C 0.6710(4) 0.2668(5) 0.7667(3) 0.0265(10) Uani 1 1 d . . .
H17 H 0.6129 0.3235 0.7853 0.032 Uiso 1 1 calc R . .
C18 C 0.7626(5) 0.3256(5) 0.7289(3) 0.0278(11) Uani 1 1 d . . .
C19 C 0.8497(5) 0.2398(6) 0.7010(3) 0.0310(11) Uani 1 1 d . . .
H19 H 0.9127 0.2786 0.6771 0.037 Uiso 1 1 calc R . .
C20 C 0.8429(5) 0.0987(5) 0.7085(3) 0.0313(11) Uani 1 1 d . . .
H20 H 0.9003 0.0427 0.6889 0.038 Uiso 1 1 calc R . .
C21 C 0.7497(5) 0.0381(5) 0.7457(3) 0.0247(10) Uani 1 1 d . . .
C22 C 0.7490(5) -0.1160(5) 0.7573(3) 0.0293(11) Uani 1 1 d . . .
C23 C 0.7676(5) 0.4765(6) 0.7153(3) 0.0311(12) Uani 1 1 d . . .
C24 C 0.1377(7) 0.2882(6) 0.5660(4) 0.0523(17) Uani 1 1 d . . .
H24 H 0.1785 0.2628 0.6142 0.063 Uiso 1 1 calc R . .
C25 C 0.0941(7) 0.4210(6) 0.5558(3) 0.0472(16) Uani 1 1 d . . .
H25 H 0.1046 0.4830 0.5970 0.057 Uiso 1 1 calc R . .
C26 C 0.0345(5) 0.4629(5) 0.4845(3) 0.0331(12) Uani 1 1 d . . .
C27 C 0.0228(5) 0.3659(6) 0.4251(3) 0.0377(12) Uani 1 1 d . . .
H27 H -0.0147 0.3899 0.3758 0.045 Uiso 1 1 calc R . .
C28 C 0.0671(5) 0.2341(6) 0.4398(3) 0.0394(13) Uani 1 1 d . . .
H28 H 0.0573 0.1697 0.3998 0.047 Uiso 1 1 calc R . .
C29 C -0.0137(5) 0.6063(5) 0.4756(3) 0.0300(11) Uani 1 1 d . . .
C30 C -0.0643(5) 0.6707(6) 0.5350(3) 0.0409(13) Uani 1 1 d . . .
H30 H -0.0716 0.6223 0.5803 0.049 Uiso 1 1 calc R . .
C31 C -0.1038(6) 0.8051(6) 0.5276(4) 0.0430(13) Uani 1 1 d . . .
H31 H -0.1388 0.8450 0.5681 0.052 Uiso 1 1 calc R . .
C32 C -0.0477(5) 0.8201(6) 0.4055(3) 0.0378(12) Uani 1 1 d . . .
H32 H -0.0417 0.8710 0.3608 0.045 Uiso 1 1 calc R . .
C33 C -0.0083(5) 0.6833(6) 0.4083(3) 0.0354(12) Uani 1 1 d . . .
H33 H 0.0212 0.6435 0.3658 0.042 Uiso 1 1 calc R . .
C34 C 0.2987(5) -0.2558(5) 0.4649(3) 0.0348(12) Uani 1 1 d . . .
H34 H 0.2602 -0.2105 0.4211 0.042 Uiso 1 1 calc R . .
C35 C 0.3850(5) -0.3557(6) 0.4560(3) 0.0357(12) Uani 1 1 d . . .
H35 H 0.4049 -0.3758 0.4070 0.043 Uiso 1 1 calc R . .
C36 C 0.4420(5) -0.4261(5) 0.5200(3) 0.0308(11) Uani 1 1 d . . .
C37 C 0.4099(6) -0.3919(6) 0.5916(3) 0.0383(13) Uani 1 1 d . . .
H37 H 0.4462 -0.4370 0.6360 0.046 Uiso 1 1 calc R . .
C38 C 0.3238(5) -0.2906(6) 0.5963(3) 0.0404(13) Uani 1 1 d . . .
H38 H 0.3028 -0.2689 0.6449 0.049 Uiso 1 1 calc R . .
C39 C 0.5372(5) -0.5332(5) 0.5100(3) 0.0324(12) Uani 1 1 d . . .
C40 C 0.6048(6) -0.5269(6) 0.4476(4) 0.0443(15) Uani 1 1 d . . .
H40 H 0.5934 -0.4534 0.4129 0.053 Uiso 1 1 calc R . .
C41 C 0.6884(6) -0.6297(6) 0.4374(4) 0.0466(15) Uani 1 1 d . . .
H41 H 0.7318 -0.6248 0.3951 0.056 Uiso 1 1 calc R . .
C42 C 0.6450(5) -0.7416(6) 0.5470(3) 0.0363(12) Uani 1 1 d . . .
H42 H 0.6592 -0.8147 0.5819 0.044 Uiso 1 1 calc R . .
C43 C 0.5595(5) -0.6440(6) 0.5598(3) 0.0377(12) Uani 1 1 d . . .
H43 H 0.5163 -0.6525 0.6020 0.045 Uiso 1 1 calc R . .
N1 N 0.1240(5) 0.1941(5) 0.5095(3) 0.0415(11) Uani 1 1 d . . .
N2 N -0.0940(4) 0.8821(5) 0.4642(3) 0.0357(10) Uani 1 1 d . . .
N3 N 0.2678(4) -0.2209(5) 0.5347(3) 0.0354(10) Uani 1 1 d . . .
N4 N 0.7092(4) -0.7370(5) 0.4869(3) 0.0405(11) Uani 1 1 d . . .
O1 O 0.1351(4) 0.0409(4) 0.6755(2) 0.0462(10) Uani 1 1 d . . .
O2 O 0.1906(4) 0.0925(4) 0.7994(2) 0.0429(10) Uani 1 1 d . . .
O3 O 0.1668(4) -0.6562(4) 0.7667(2) 0.0412(9) Uani 1 1 d . . .
H3A H 0.1866 -0.7381 0.7681 0.062 Uiso 1 1 calc R . .
O4 O 0.3706(4) -0.6226(4) 0.7713(3) 0.0463(10) Uani 1 1 d . . .
O5 O 0.6917(4) -0.1891(4) 0.7035(2) 0.0395(9) Uani 1 1 d . . .
O6 O 0.8062(4) -0.1643(4) 0.8178(2) 0.0461(10) Uani 1 1 d . . .
O7 O 0.8483(4) 0.5279(5) 0.6828(3) 0.0569(13) Uani 1 1 d . . .
O8 O 0.6794(4) 0.5487(4) 0.7389(3) 0.0469(10) Uani 1 1 d . . .
H8 H 0.6818 0.6281 0.7225 0.070 Uiso 1 1 calc R . .
O9 O 0.6220(4) 0.1180(5) 1.0602(2) 0.0460(10) Uani 1 1 d . . .
H9 H 0.6091 0.1987 1.0469 0.069 Uiso 1 1 calc R . .
O10 O 0.4571(4) -0.0063(4) 1.0777(2) 0.0422(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'
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
N3 Ag1 N1 156.76(17) . .
N3 Ag1 O1 115.55(15) . .
N1 Ag1 O1 87.27(16) . .
N2 Ag2 N4 158.07(19) . 1_475
N2 Ag2 O6 108.49(16) . 2_464
N4 Ag2 O6 92.92(16) 1_475 2_464
O2 C1 O1 124.7(5) . .
O2 C1 C2 118.8(5) . .
O1 C1 C2 116.5(4) . .
C3 C2 C7 120.1(4) . .
C3 C2 C1 118.2(4) . .
C7 C2 C1 121.5(4) . .
C4 C3 C2 120.5(4) . .
C3 C4 C5 119.6(4) . .
C6 C5 C4 120.5(4) . .
C6 C5 C8 119.6(5) . .
C4 C5 C8 119.9(4) . .
C5 C6 C7 120.3(4) . .
C2 C7 C6 118.5(4) . .
C2 C7 C9 121.7(4) . .
C6 C7 C9 119.8(4) . .
O4 C8 O3 125.2(5) . .
O4 C8 C5 121.7(5) . .
O3 C8 C5 113.1(5) . .
C10 C9 C14 119.8(4) . .
C10 C9 C7 119.8(4) . .
C14 C9 C7 120.3(4) . .
C9 C10 C11 120.0(5) . .
C10 C11 C12 119.8(5) . .
C10 C11 C15 119.3(4) . .
C12 C11 C15 120.8(4) . .
C13 C12 C11 120.5(4) . .
C12 C13 C14 119.0(4) . .
C12 C13 C16 119.5(4) . .
C14 C13 C16 121.4(4) . .
C9 C14 C13 120.7(4) . .
O10 C15 O9 122.4(5) . .
O10 C15 C11 124.2(5) . .
O9 C15 C11 113.3(5) . .
C17 C16 C21 119.5(4) . .
C17 C16 C13 121.0(4) . .
C21 C16 C13 119.5(4) . .
C16 C17 C18 120.9(5) . .
C17 C18 C19 119.3(5) . .
C17 C18 C23 121.5(5) . .
C19 C18 C23 119.1(4) . .
C20 C19 C18 120.4(5) . .
C19 C20 C21 120.7(5) . .
C20 C21 C16 119.1(4) . .
C20 C21 C22 119.5(4) . .
C16 C21 C22 121.2(4) . .
O6 C22 O5 124.0(5) . .
O6 C22 C21 118.4(5) . .
O5 C22 C21 117.6(4) . .
O7 C23 O8 122.9(5) . .
O7 C23 C18 121.4(5) . .
O8 C23 C18 115.6(5) . .
N1 C24 C25 122.7(6) . .
C24 C25 C26 120.2(5) . .
C27 C26 C25 117.1(5) . .
C27 C26 C29 123.9(5) . .
C25 C26 C29 119.0(5) . .
C28 C27 C26 119.5(5) . .
N1 C28 C27 122.9(5) . .
C30 C29 C33 116.9(5) . .
C30 C29 C26 121.0(5) . .
C33 C29 C26 122.1(5) . .
C31 C30 C29 120.6(5) . .
N2 C31 C30 122.8(5) . .
N2 C32 C33 123.0(5) . .
C32 C33 C29 119.3(5) . .
N3 C34 C35 122.5(5) . .
C34 C35 C36 119.9(5) . .
C37 C36 C35 117.9(5) . .
C37 C36 C39 122.5(5) . .
C35 C36 C39 119.6(5) . .
C38 C37 C36 119.1(5) . .
N3 C38 C37 123.7(5) . .
C43 C39 C40 117.1(5) . .
C43 C39 C36 122.1(5) . .
C40 C39 C36 120.7(5) . .
C41 C40 C39 120.0(6) . .
N4 C41 C40 122.0(6) . .
N4 C42 C43 123.2(5) . .
C42 C43 C39 120.0(5) . .
C24 N1 C28 117.6(5) . .
C24 N1 Ag1 115.1(4) . .
C28 N1 Ag1 127.2(4) . .
C32 N2 C31 117.3(5) . .
C32 N2 Ag2 123.3(4) . .
C31 N2 Ag2 118.4(4) . .
C38 N3 C34 116.8(5) . .
C38 N3 Ag1 122.3(4) . .
C34 N3 Ag1 117.4(4) . .
C42 N4 C41 117.7(5) . .
C42 N4 Ag2 122.1(4) . 1_635
C41 N4 Ag2 119.0(4) . 1_635
C1 O1 Ag1 137.1(4) . .
C22 O6 Ag2 130.2(3) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.183(4) .
Ag1 N1 2.217(5) .
Ag1 O1 2.464(4) .
Ag2 N2 2.191(4) .
Ag2 N4 2.201(5) 1_475
Ag2 O6 2.478(4) 2_464
C1 O2 1.245(6) .
C1 O1 1.258(7) .
C1 C2 1.523(6) .
C2 C3 1.393(7) .
C2 C7 1.401(7) .
C3 C4 1.378(7) .
C4 C5 1.387(7) .
C5 C6 1.384(7) .
C5 C8 1.503(7) .
C6 C7 1.403(6) .
C7 C9 1.495(6) .
C8 O4 1.220(7) .
C8 O3 1.311(7) .
C9 C10 1.389(7) .
C9 C14 1.389(7) .
C10 C11 1.398(7) .
C11 C12 1.396(7) .
C11 C15 1.489(7) .
C12 C13 1.390(7) .
C13 C14 1.405(7) .
C13 C16 1.492(7) .
C15 O10 1.220(7) .
C15 O9 1.317(6) .
C16 C17 1.392(7) .
C16 C21 1.408(7) .
C17 C18 1.393(7) .
C18 C19 1.400(8) .
C18 C23 1.479(8) .
C19 C20 1.372(7) .
C20 C21 1.408(7) .
C21 C22 1.503(7) .
C22 O6 1.242(6) .
C22 O5 1.270(6) .
C23 O7 1.218(7) .
C23 O8 1.302(7) .
C24 N1 1.332(8) .
C24 C25 1.373(8) .
C25 C26 1.384(8) .
C26 C27 1.388(8) .
C26 C29 1.483(7) .
C27 C28 1.375(8) .
C28 N1 1.344(7) .
C29 C30 1.386(8) .
C29 C33 1.397(7) .
C30 C31 1.370(8) .
C31 N2 1.348(8) .
C32 N2 1.341(7) .
C32 C33 1.389(8) .
C34 N3 1.348(7) .
C34 C35 1.374(7) .
C35 C36 1.381(8) .
C36 C37 1.381(8) .
C36 C39 1.496(7) .
C37 C38 1.369(8) .
C38 N3 1.342(7) .
C39 C43 1.379(8) .
C39 C40 1.395(8) .
C40 C41 1.379(9) .
C41 N4 1.348(8) .
C42 N4 1.338(8) .
C42 C43 1.368(8) .
N4 Ag2 2.201(5) 1_635
O6 Ag2 2.478(4) 2_665
