#------------------------------------------------------------------------------
#$Date: 2020-04-04 08:25:10 +0300 (Sat, 04 Apr 2020) $
#$Revision: 250125 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/77/1557733.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_1557733
loop_
_publ_author_name
'Huang, Nai-Han'
'Liu, Yan'
'Li, Rong-Tian'
'Chen, Jing'
'Hu, Pei-Pei'
'Young, David J.'
'Chen, Jin-Xiang'
'Zhang, Wen-Hua'
_publ_section_title
;
 Sequential Ag⁺/biothiol and synchronous
 Ag⁺/Hg²⁺ biosensing with zwitterionic
 Cu²⁺-based metal-organic frameworks.
;
_journal_issue                   7
_journal_name_full               'The Analyst'
_journal_page_first              2779
_journal_page_last               2788
_journal_paper_doi               10.1039/d0an00002g
_journal_volume                  145
_journal_year                    2020
_chemical_formula_sum            'C25 H35 Cu N3 O15 S'
_chemical_formula_weight         713.160
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2019-06-21
_audit_creation_method           SHELXL-97
_audit_update_record             2019-06-21
_cell_angle_alpha                108.719(8)
_cell_angle_beta                 99.862(8)
_cell_angle_gamma                107.399(8)
_cell_formula_units_Z            2
_cell_length_a                   11.944(4)
_cell_length_b                   12.209(5)
_cell_length_c                   12.690(5)
_cell_volume                     1597.6(11)
_refine_ls_R_factor_all          0.106
_cod_data_source_file            d0an00002g2.cif
_cod_data_source_block           MOF1
_cod_original_cell_volume        1597.6(10)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               1557733
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
Cu1 Cu 1.0000 0.5000 0.5000 1.000 1 g ? d Uani 0.0512(3)
Cu2 Cu 0.0000 0.0000 0.0000 1.000 1 a ? d Uani 0.0388(2)
S1 S 0.4295(1) 0.3250(1) 0.4962(1) 1.000 2 i ? d Uani 0.0545(3)
O1 O 0.9694(3) 0.6403(3) 0.4801(3) 1.000 2 i ? d Uani 0.0507(7)
O2 O 1.0977(4) 0.8074(4) 0.6397(3) 1.000 2 i ? d Uani 0.0805(13)
O3 O 0.9394(4) 1.1554(3) 0.7509(3) 1.000 2 i ? d Uani 0.0721(11)
O4 O 0.7756(6) 1.1372(5) 0.6280(4) 1.000 2 i ? d Uani 0.121(2)
O5 O 0.3520(3) 0.2144(3) 0.0198(3) 1.000 2 i ? d Uani 0.0638(9)
O6 O 0.2301(3) 0.3186(3) 0.0423(3) 1.000 2 i ? d Uani 0.0602(9)
N1 N 0.8185(3) 0.4193(3) 0.4778(3) 1.000 2 i ? d Uani 0.0450(8)
N2 N 0.1401(3) 0.1069(3) 0.1455(3) 1.000 2 i ? d Uani 0.0392(7)
N3 N 0.8010(3) 0.8431(3) 0.3731(2) 1.000 2 i ? d Uani 0.0389(7)
C1 C 0.7816(4) 0.3726(4) 0.5533(4) 1.000 2 i ? d Uani 0.0488(10)
H1 H 0.8395 0.3647 0.6065 1.000 2 i ? calc Uiso 0.05900
C2 C 0.6615(4) 0.3353(4) 0.5558(4) 1.000 2 i ? d Uani 0.0495(10)
H2 H 0.6388 0.3037 0.6099 1.000 2 i ? calc Uiso 0.05900
C3 C 0.5756(4) 0.3461(4) 0.4757(3) 1.000 2 i ? d Uani 0.0423(9)
C4 C 0.6112(4) 0.3855(4) 0.3927(3) 1.000 2 i ? d Uani 0.0464(9)
H4 H 0.5538 0.3879 0.3347 1.000 2 i ? calc Uiso 0.05600
C5 C 0.7319(4) 0.4213(4) 0.3962(4) 1.000 2 i ? d Uani 0.0444(9)
H5 H 0.7553 0.4482 0.3397 1.000 2 i ? calc Uiso 0.05300
C6 C 0.3265(3) 0.2474(3) 0.3533(3) 1.000 2 i ? d Uani 0.0388(8)
C7 C 0.3287(4) 0.1409(4) 0.2744(3) 1.000 2 i ? d Uani 0.0478(9)
H7 H 0.3931 0.1148 0.2899 1.000 2 i ? calc Uiso 0.05700
C8 C 0.2341(4) 0.0734(4) 0.1721(3) 1.000 2 i ? d Uani 0.0436(9)
H8 H 0.2359 0.0012 0.1191 1.000 2 i ? calc Uiso 0.05200
C9 C 0.1413(4) 0.2136(3) 0.2228(3) 1.000 2 i ? d Uani 0.0398(8)
H9 H 0.0775 0.2396 0.2048 1.000 2 i ? calc Uiso 0.04800
C10 C 0.2316(4) 0.2850(3) 0.3259(3) 1.000 2 i ? d Uani 0.0426(9)
H10 H 0.2291 0.3579 0.3770 1.000 2 i ? calc Uiso 0.05100
C11 C 1.0105(4) 0.7515(4) 0.5509(4) 1.000 2 i ? d Uani 0.0457(9)
C12 C 0.9376(4) 0.8247(3) 0.5178(3) 1.000 2 i ? d Uani 0.0388(8)
C13 C 0.8687(4) 0.7818(3) 0.4046(3) 1.000 2 i ? d Uani 0.0389(8)
H13 H 0.8685 0.7101 0.3491 1.000 2 i ? calc Uiso 0.04700
C14 C 0.7940(4) 0.9422(3) 0.4517(3) 1.000 2 i ? d Uani 0.0408(9)
H14 H 0.7427 0.9801 0.4292 1.000 2 i ? calc Uiso 0.04900
C15 C 0.8635(4) 0.9886(3) 0.5671(3) 1.000 2 i ? d Uani 0.0398(9)
C16 C 0.9369(4) 0.9315(3) 0.5996(3) 1.000 2 i ? d Uani 0.0386(8)
H16 H 0.9862 0.9640 0.6761 1.000 2 i ? calc Uiso 0.04600
C17 C 0.8601(5) 1.1046(4) 0.6560(3) 1.000 2 i ? d Uani 0.0551(12)
C18 C 0.7333(4) 0.7969(3) 0.2466(3) 1.000 2 i ? d Uani 0.0479(11)
H18A H 0.7907 0.7937 0.2012 1.000 2 i ? calc Uiso 0.05700
H18B H 0.6966 0.8547 0.2351 1.000 2 i ? calc Uiso 0.05700
C19 C 0.6338(4) 0.6681(3) 0.2045(3) 1.000 2 i ? d Uani 0.0415(9)
C20 C 0.6541(4) 0.5623(4) 0.1513(3) 1.000 2 i ? d Uani 0.0457(9)
H20 H 0.7316 0.5677 0.1443 1.000 2 i ? calc Uiso 0.05500
C21 C 0.5576(4) 0.4458(4) 0.1074(3) 1.000 2 i ? d Uani 0.0453(9)
H21 H 0.5714 0.3737 0.0714 1.000 2 i ? calc Uiso 0.05400
C22 C 0.4422(4) 0.4367(3) 0.1167(3) 1.000 2 i ? d Uani 0.0425(9)
C23 C 0.4253(4) 0.5432(4) 0.1742(4) 1.000 2 i ? d Uani 0.0556(11)
H23 H 0.3487 0.5376 0.1840 1.000 2 i ? calc Uiso 0.06700
C24 C 0.5199(5) 0.6592(4) 0.2182(4) 1.000 2 i ? d Uani 0.0533(11)
H24 H 0.5066 0.7309 0.2568 1.000 2 i ? calc Uiso 0.06400
C25 C 0.3336(5) 0.3119(4) 0.0563(3) 1.000 2 i ? d Uani 0.0492(11)
O1W O 0.9663(4) 0.4141(4) 0.2864(4) 1.000 2 i ? d Uani 0.0830(12)
H1W1 H 1.0172 0.3813 0.2675 1.000 2 i ? d Uiso 0.10000
H2W1 H 0.9043 0.3574 0.2867 1.000 2 i ? d Uiso 0.10000
O2W O -0.1492(3) 0.0122(3) 0.1043(3) 1.000 2 i ? d Uani 0.0671(10)
H1W2 H -0.1262 0.0009 0.1658 1.000 2 i ? d Uiso 0.08100
H2W2 H -0.2007 -0.0575 0.0528 1.000 2 i ? d Uiso 0.08100
O3W O -0.0096(3) -0.1520(3) 0.0307(2) 1.000 2 i ? d Uani 0.0478(7)
H1W3 H 0.0093 -0.1662 0.0913 1.000 2 i ? d Uiso 0.05700
H2W3 H -0.0505 -0.2221 -0.0260 1.000 2 i ? d Uiso 0.05700
O4W O 1.3628(8) 0.9239(9) 0.7142(8) 1.000 2 i ? d Uani 0.187(4)
H1W4 H 1.3976 0.9755 0.6869 1.000 2 i ? d Uiso 0.22400
H2W4 H 1.3144 0.8570 0.6570 1.000 2 i ? d Uiso 0.22400
O5W O 0.7351(11) 1.2355(8) 0.8610(9) 1.000 2 i ? d Uani 0.194(4)
H1W5 H 0.6747 1.2153 0.8027 1.000 2 i ? d Uiso 0.23300
H2W5 H 0.7502 1.1705 0.8555 1.000 2 i ? d Uiso 0.23300
O6W O 1.0187(8) 1.4154(5) 0.8165(5) 1.000 2 i ? d Uani 0.163(4)
H1W6 H 1.0582 1.4523 0.7799 1.000 2 i ? d Uiso 0.19600
H2W6 H 0.9878 1.3375 0.7743 1.000 2 i ? d Uiso 0.19600
O7W O 0.1393(8) 0.4984(6) 0.0430(6) 1.000 2 i ? d Uani 0.146(3)
H1W7 H 0.2061 0.4918 0.0333 1.000 2 i ? d Uiso 0.17500
H2W7 H 0.1300 0.5547 0.0209 1.000 2 i ? d Uiso 0.17500
O8W O 0.7720(7) 0.2133(6) 0.0903(7) 1.000 2 i ? d Uani 0.145(3)
H1W8 H 0.7003 0.1953 0.0484 1.000 2 i ? d Uiso 0.17400
H2W8 H 0.7892 0.1484 0.0682 1.000 2 i ? d Uiso 0.17400
O9W O 0.5298(6) 0.1197(6) 0.0814(6) 1.000 2 i ? d Uani 0.131(2)
H1W9 H 0.4792 0.1511 0.1042 1.000 2 i ? d Uiso 0.15700
H2W9 H 0.5323 0.0674 0.1118 1.000 2 i ? d Uiso 0.15700
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Cu ? 1.200
S ? 1.200
O ? 1.200
N ? 1.200
C ? 1.200
H ? 1.200
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 O1 2_766 . . 180.0(2) no
O1 Cu1 N1 2_766 . . 92.06(14) no
O1 Cu1 N1 . . . 87.94(14) no
O1 Cu1 N1 2_766 . 2_766 87.94(14) no
O1 Cu1 N1 . . 2_766 92.07(14) no
N1 Cu1 N1 . . 2_766 180.0() no
O3W Cu2 O3W . . 2 180.00 no
O3W Cu2 N2 . . 2 89.13(12) no
O3W Cu2 N2 2 . 2 90.87(12) no
O3W Cu2 N2 . . . 90.87(12) no
O3W Cu2 N2 2 . . 89.13(12) no
N2 Cu2 N2 2 . . 180.00 no
O3W Cu2 O2W . . 2 94.49(13) no
O3W Cu2 O2W 2 . 2 85.51(13) no
N2 Cu2 O2W 2 . 2 92.17(13) no
N2 Cu2 O2W . . 2 87.83(13) no
O3W Cu2 O2W . . . 85.51(13) no
O3W Cu2 O2W 2 . . 94.49(13) no
N2 Cu2 O2W 2 . . 87.83(13) no
N2 Cu2 O2W . . . 92.17(13) no
O2W Cu2 O2W 2 . . 180.00 no
C3 S1 C6 . . . 104.33(19) no
C11 O1 Cu1 . . . 128.6(3) no
C1 N1 C5 . . . 117.5(4) no
C1 N1 Cu1 . . . 119.6(3) no
C5 N1 Cu1 . . . 122.5(3) no
C8 N2 C9 . . . 117.2(3) no
C8 N2 Cu2 . . . 121.3(3) no
C9 N2 Cu2 . . . 121.4(3) no
C14 N3 C13 . . . 121.3(3) no
C14 N3 C18 . . . 120.6(3) no
C13 N3 C18 . . . 118.1(3) no
N1 C1 C2 . . . 122.9(4) no
N1 C1 H1 . . . 118.50 no
C2 C1 H1 . . . 118.50 no
C1 C2 C3 . . . 118.3(4) no
C1 C2 H2 . . . 120.90 no
C3 C2 H2 . . . 120.90 no
C4 C3 C2 . . . 119.0(4) no
C4 C3 S1 . . . 123.0(3) no
C2 C3 S1 . . . 117.6(3) no
C5 C4 C3 . . . 119.2(4) no
C5 C4 H4 . . . 120.40 no
C3 C4 H4 . . . 120.40 no
N1 C5 C4 . . . 122.8(4) no
N1 C5 H5 . . . 118.60 no
C4 C5 H5 . . . 118.60 no
C7 C6 C10 . . . 119.0(3) no
C7 C6 S1 . . . 121.7(3) no
C10 C6 S1 . . . 118.8(3) no
C6 C7 C8 . . . 118.8(4) no
C6 C7 H7 . . . 120.60 no
C8 C7 H7 . . . 120.60 no
N2 C8 C7 . . . 123.0(4) no
N2 C8 H8 . . . 118.50 no
C7 C8 H8 . . . 118.50 no
N2 C9 C10 . . . 123.1(4) no
N2 C9 H9 . . . 118.40 no
C10 C9 H9 . . . 118.40 no
C9 C10 C6 . . . 118.9(4) no
C9 C10 H10 . . . 120.60 no
C6 C10 H10 . . . 120.60 no
O2 C11 O1 . . . 130.0(4) no
O2 C11 C12 . . . 117.5(4) no
O1 C11 C12 . . . 112.5(3) no
C13 C12 C16 . . . 119.3(4) no
C13 C12 C11 . . . 118.8(3) no
C16 C12 C11 . . . 121.8(3) no
N3 C13 C12 . . . 120.2(3) no
N3 C13 H13 . . . 119.90 no
C12 C13 H13 . . . 119.90 no
N3 C14 C15 . . . 119.7(4) no
N3 C14 H14 . . . 120.10 no
C15 C14 H14 . . . 120.10 no
C16 C15 C14 . . . 119.7(4) no
C16 C15 C17 . . . 120.2(3) no
C14 C15 C17 . . . 120.1(4) no
C15 C16 C12 . . . 119.5(3) no
C15 C16 H16 . . . 120.30 no
C12 C16 H16 . . . 120.30 no
O4 C17 O3 . . . 125.6(5) no
O4 C17 C15 . . . 116.9(4) no
O3 C17 C15 . . . 117.4(5) no
N3 C18 C19 . . . 111.1(3) no
N3 C18 H18A . . . 109.40 no
C19 C18 H18A . . . 109.40 no
N3 C18 H18B . . . 109.40 no
C19 C18 H18B . . . 109.40 no
H18A C18 H18B . . . 108.00 no
C20 C19 C24 . . . 120.0(4) no
C20 C19 C18 . . . 121.5(4) no
C24 C19 C18 . . . 118.5(4) no
C19 C20 C21 . . . 119.6(4) no
C19 C20 H20 . . . 120.20 no
C21 C20 H20 . . . 120.20 no
C22 C21 C20 . . . 120.7(4) no
C22 C21 H21 . . . 119.70 no
C20 C21 H21 . . . 119.70 no
C23 C22 C21 . . . 118.7(4) no
C23 C22 C25 . . . 120.5(4) no
C21 C22 C25 . . . 120.7(4) no
C22 C23 C24 . . . 121.3(5) no
C22 C23 H23 . . . 119.30 no
C24 C23 H23 . . . 119.30 no
C19 C24 C23 . . . 119.6(4) no
C19 C24 H24 . . . 120.20 no
C23 C24 H24 . . . 120.20 no
O5 C25 O6 . . . 124.9(4) no
O5 C25 C22 . . . 119.6(5) no
O6 C25 C22 . . . 115.4(4) no
H1W1 O1W H2W1 . . . 107.70 no
Cu2 O2W H1W2 . . . 108.20 no
Cu2 O2W H2W2 . . . 90.30 no
H1W2 O2W H2W2 . . . 107.70 no
Cu2 O3W H1W3 . . . 134.90 no
Cu2 O3W H2W3 . . . 116.70 no
H1W3 O3W H2W3 . . . 107.70 no
H1W4 O4W H2W4 . . . 107.70 no
H1W5 O5W H2W5 . . . 107.70 no
H1W6 O6W H2W6 . . . 107.70 no
H1W7 O7W H2W7 . . . 107.70 no
H1W8 O8W H2W8 . . . 107.70 no
H1W9 O9W H2W9 . . . 107.70 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 . 2_766 1.937(3) no
Cu1 O1 . . 1.937(3) no
Cu1 N1 . . 2.021(4) no
Cu1 N1 . 2_766 2.021(4) no
Cu2 O3W . . 1.991(3) no
Cu2 O3W . 2 1.991(3) no
Cu2 N2 . 2 2.000(3) no
Cu2 N2 . . 2.000(3) no
Cu2 O2W . 2 2.406(4) no
Cu2 O2W . . 2.406(4) no
S1 C3 . . 1.764(4) no
S1 C6 . . 1.771(4) no
O1 C11 . . 1.249(5) no
O2 C11 . . 1.225(5) no
O3 C17 . . 1.229(6) no
O4 C17 . . 1.230(7) no
O5 C25 . . 1.232(6) no
O6 C25 . . 1.249(6) no
N1 C1 . . 1.334(6) no
N1 C5 . . 1.344(5) no
N2 C8 . . 1.332(6) no
N2 C9 . . 1.351(5) no
N3 C14 . . 1.334(5) no
N3 C13 . . 1.348(5) no
N3 C18 . . 1.500(4) no
C1 C2 . . 1.379(7) no
C1 H1 . . 0.9300 no
C2 C3 . . 1.382(6) no
C2 H2 . . 0.9300 no
C3 C4 . . 1.371(6) no
C4 C5 . . 1.363(6) no
C4 H4 . . 0.9300 no
C5 H5 . . 0.9300 no
C6 C7 . . 1.374(6) no
C6 C10 . . 1.377(6) no
C7 C8 . . 1.377(6) no
C7 H7 . . 0.9300 no
C8 H8 . . 0.9300 no
C9 C10 . . 1.363(5) no
C9 H9 . . 0.9300 no
C10 H10 . . 0.9300 no
C11 C12 . . 1.521(6) no
C12 C13 . . 1.367(5) no
C12 C16 . . 1.385(5) no
C13 H13 . . 0.9300 no
C14 C15 . . 1.387(5) no
C14 H14 . . 0.9300 no
C15 C16 . . 1.360(6) no
C15 C17 . . 1.518(6) no
C16 H16 . . 0.9300 no
C18 C19 . . 1.515(5) no
C18 H18A . . 0.9700 no
C18 H18B . . 0.9700 no
C19 C20 . . 1.366(6) no
C19 C24 . . 1.378(7) no
C20 C21 . . 1.397(5) no
C20 H20 . . 0.9300 no
C21 C22 . . 1.378(6) no
C21 H21 . . 0.9300 no
C22 C23 . . 1.364(7) no
C22 C25 . . 1.523(5) no
C23 C24 . . 1.383(6) no
C23 H23 . . 0.9300 no
C24 H24 . . 0.9300 no
O1W H1W1 . . 0.8499 no
O1W H2W1 . . 0.8500 no
O2W H1W2 . . 0.8500 no
O2W H2W2 . . 0.8500 no
O3W H1W3 . . 0.8500 no
O3W H2W3 . . 0.8500 no
O4W H1W4 . . 0.8500 no
O4W H2W4 . . 0.8500 no
O5W H1W5 . . 0.8500 no
O5W H2W5 . . 0.8500 no
O6W H1W6 . . 0.8501 no
O6W H2W6 . . 0.8500 no
O7W H1W7 . . 0.8501 no
O7W H2W7 . . 0.8501 no
O8W H1W8 . . 0.8500 no
O8W H2W8 . . 0.8500 no
O9W H1W9 . . 0.8500 no
O9W H2W9 . . 0.8499 no
