#------------------------------------------------------------------------------
#$Date: 2019-11-24 06:27:04 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236951 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/99/4349923.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_4349923
loop_
_publ_author_name
'Xie, Bao-Ping'
'Qiu, Gui-Hua'
'Sun, Bin'
'Yang, Zi-Feng'
'Zhang, Wen-Hua'
'Chen, Jin-Xiang'
'Jiang, Zhi-Hong'
_publ_section_title
;
 Synchronous sensing of three conserved sequences of Zika virus using a
 DNAs@MOF hybrid: experimental and molecular simulation studies
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              148
_journal_paper_doi               10.1039/C8QI01031E
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         'C29 H21 Cu N4 O5, H O'
_chemical_formula_sum            'C29 H22 Cu N4 O6'
_chemical_formula_weight         586.05
_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_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
_audit_update_record
;
2017-08-10 deposited with the CCDC.
2018-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.201(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2955(11)
_cell_length_b                   17.6522(15)
_cell_length_c                   15.7208(13)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.28
_cell_volume                     3642.1(5)
_computing_cell_refinement       'ApexII (Bruker, 2011)'
_computing_data_collection       'ApexII (Bruker, 2011)'
_computing_data_reduction        'ApexII (Bruker, 2011)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker ApexII'
_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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            45620
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.8726
_exptl_absorpt_correction_T_min  0.7669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0597
_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)+(0.0983P)²+0.7737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1764
_reflns_number_gt                5710
_reflns_number_total             8026
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8qi01031e2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4349923
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
Cu1 Cu 0.50901(3) 0.774919(16) 0.60517(2) 0.03202(15) Uani 1 1 d .
O1W O 0.42487(19) 0.88477(12) 0.55469(17) 0.0545(6) Uani 1 1 d .
O1 O 0.60397(16) 0.83716(10) 0.68182(13) 0.0367(5) Uani 1 1 d .
O2 O 0.69231(19) 0.73686(10) 0.73763(13) 0.0408(6) Uani 1 1 d .
O3 O 0.90832(19) 0.77880(9) 1.02283(12) 0.0394(6) Uani 1 1 d .
O4 O 1.0031(2) 0.88344(11) 1.03775(13) 0.0590(8) Uani 1 1 d .
O5 O 0.8944(3) 0.7104(2) 0.7334(2) 0.0926(10) Uani 1 1 d .
H5 H 0.9071 0.6706 0.7117 0.111 Uiso 1 1 d R
N1 N 0.8938(2) 1.07064(12) 0.74225(14) 0.0353(6) Uani 1 1 d .
N2 N 1.2395(6) 1.0634(3) 0.4438(5) 0.152(4) Uani 1 1 d .
N3 N 0.4243(2) 0.75708(13) 0.70072(15) 0.0345(6) Uani 1 1 d .
N4 N 0.1034(2) 0.72677(13) 1.01625(16) 0.0377(6) Uani 1 1 d .
C1 C 0.8626(3) 0.87656(14) 0.92312(17) 0.0403(8) Uani 1 1 d .
C2 C 0.7993(3) 0.82974(14) 0.86808(16) 0.0372(8) Uani 1 1 d .
H2 H 0.7958 0.7773 0.8809 0.045 Uiso 1 1 calc R
C3 C 0.7410(3) 0.85850(14) 0.79451(17) 0.0352(7) Uani 1 1 d .
C4 C 0.7464(3) 0.93485(14) 0.77509(17) 0.0363(7) Uani 1 1 d .
H4 H 0.7061 0.9547 0.7247 0.044 Uiso 1 1 calc R
C5 C 0.8106(3) 0.98218(14) 0.82950(17) 0.0372(7) Uani 1 1 d .
C6 C 0.8673(3) 0.95357(14) 0.90291(17) 0.0429(9) Uani 1 1 d .
H6 H 0.9103 0.9863 0.9405 0.051 Uiso 1 1 calc R
C7 C 0.9306(3) 0.84568(15) 1.00058(17) 0.0459(9) Uani 1 1 d .
C8 C 0.6751(3) 0.80642(14) 0.73407(18) 0.0346(7) Uani 1 1 d .
C9 C 0.8205(3) 1.06408(14) 0.80420(18) 0.0395(8) Uani 1 1 d .
H9A H 0.7532 1.0838 0.7774 0.047 Uiso 1 1 calc R
H9B H 0.8448 1.0948 0.8562 0.047 Uiso 1 1 calc R
C10 C 0.8665(3) 1.10206(16) 0.66471(18) 0.0440(8) Uani 1 1 d .
H10 H 0.8002 1.1230 0.6498 0.053 Uiso 1 1 calc R
C11 C 0.9326(3) 1.10466(17) 0.6063(2) 0.0554(11) Uani 1 1 d .
H11 H 0.9118 1.1275 0.5516 0.067 Uiso 1 1 calc R
C12 C 1.0291(3) 1.07447(16) 0.6261(2) 0.0508(10) Uani 1 1 d .
C13 C 1.0562(3) 1.0437(2) 0.7080(3) 0.0626(11) Uani 1 1 d .
H13 H 1.1225 1.0235 0.7254 0.075 Uiso 1 1 calc R
C14 C 0.9867(3) 1.0429(2) 0.7633(2) 0.0552(10) Uani 1 1 d .
H14 H 1.0060 1.0216 0.8190 0.066 Uiso 1 1 calc R
C15 C 1.1015(4) 1.07225(18) 0.5629(3) 0.0690(13) Uani 1 1 d .
C16 C 1.0730(4) 1.0927(2) 0.4785(3) 0.0834(16) Uani 1 1 d .
H16 H 1.0064 1.1111 0.4579 0.100 Uiso 1 1 calc R
C17 C 1.1473(6) 1.0852(3) 0.4223(4) 0.103(2) Uani 1 1 d .
H17 H 1.1260 1.0977 0.3634 0.124 Uiso 1 1 calc R
C18 C 1.2632(7) 1.0453(3) 0.5238(8) 0.194(6) Uani 1 1 d .
H18 H 1.3308 1.0279 0.5416 0.233 Uiso 1 1 calc R
C19 C 1.2025(5) 1.0483(3) 0.5858(5) 0.133(3) Uani 1 1 d .
H19 H 1.2283 1.0343 0.6436 0.160 Uiso 1 1 calc R
C20 C 0.4332(3) 0.8008(2) 0.7698(2) 0.0702(14) Uani 1 1 d .
H20 H 0.4846 0.8387 0.7760 0.084 Uiso 1 1 calc R
C21 C 0.3737(3) 0.7953(2) 0.8332(2) 0.0593(11) Uani 1 1 d .
H21 H 0.3848 0.8282 0.8815 0.071 Uiso 1 1 calc R
C22 C 0.2982(2) 0.74205(16) 0.82622(17) 0.0332(7) Uani 1 1 d .
C23 C 0.2856(3) 0.6984(2) 0.75304(19) 0.0481(9) Uani 1 1 d .
H23 H 0.2325 0.6620 0.7437 0.058 Uiso 1 1 calc R
C24 C 0.3498(3) 0.70715(18) 0.69299(19) 0.0407(8) Uani 1 1 d .
H24 H 0.3397 0.6755 0.6435 0.049 Uiso 1 1 calc R
C25 C 0.2307(2) 0.73561(16) 0.89183(18) 0.0347(7) Uani 1 1 d .
C26 C 0.2638(3) 0.75666(18) 0.97619(18) 0.0383(7) Uani 1 1 d .
H26 H 0.3311 0.7751 0.9929 0.046 Uiso 1 1 calc R
C27 C 0.1993(3) 0.75097(18) 1.03607(18) 0.0387(8) Uani 1 1 d .
H27 H 0.2241 0.7648 1.0940 0.046 Uiso 1 1 calc R
C28 C 0.0701(3) 0.7072(2) 0.9345(2) 0.0548(10) Uani 1 1 d .
H28 H 0.0016 0.6906 0.9194 0.066 Uiso 1 1 calc R
C29 C 0.1307(3) 0.7101(2) 0.8710(2) 0.0527(10) Uani 1 1 d .
H29 H 0.1045 0.6948 0.8138 0.063 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'
Cu Cu 0.3201 1.2651 '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
O1 Cu1 O3 174.56(9) . 4_575
O1 Cu1 N4 91.36(10) . 4_675
O3 Cu1 N4 88.28(10) 4_575 4_675
O1 Cu1 N3 90.65(9) . .
O3 Cu1 N3 90.70(9) 4_575 .
N4 Cu1 N3 169.38(10) 4_675 .
O1 Cu1 O1W 88.24(9) . .
O3 Cu1 O1W 86.39(9) 4_575 .
N4 Cu1 O1W 95.43(9) 4_675 .
N3 Cu1 O1W 95.06(10) . .
C8 O1 Cu1 120.17(16) . .
C7 O3 Cu1 117.7(2) . 4_676
C14 N1 C10 119.2(3) . .
C14 N1 C9 119.4(2) . .
C10 N1 C9 121.3(3) . .
C17 N2 C18 114.0(5) . .
C24 N3 C20 115.7(2) . .
C24 N3 Cu1 122.07(17) . .
C20 N3 Cu1 121.8(2) . .
C28 N4 C27 117.7(2) . .
C28 N4 Cu1 121.0(2) . 4_576
C27 N4 Cu1 121.27(19) . 4_576
C6 C1 C2 118.9(3) . .
C6 C1 C7 119.7(3) . .
C2 C1 C7 121.3(2) . .
C3 C2 C1 120.6(2) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C2 C3 C4 120.0(3) . .
C2 C3 C8 119.9(2) . .
C4 C3 C8 120.1(3) . .
C5 C4 C3 119.9(3) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C6 C5 C4 119.9(2) . .
C6 C5 C9 121.0(3) . .
C4 C5 C9 119.0(3) . .
C5 C6 C1 120.7(3) . .
C5 C6 H6 119.6 . .
C1 C6 H6 119.6 . .
O4 C7 O3 124.3(3) . .
O4 C7 C1 120.7(2) . .
O3 C7 C1 115.0(3) . .
O2 C8 O1 124.1(3) . .
O2 C8 C3 119.4(3) . .
O1 C8 C3 116.5(2) . .
N1 C9 C5 109.9(2) . .
N1 C9 H9A 109.7 . .
C5 C9 H9A 109.7 . .
N1 C9 H9B 109.7 . .
C5 C9 H9B 109.7 . .
H9A C9 H9B 108.2 . .
N1 C10 C11 121.1(3) . .
N1 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C10 C11 C12 120.6(3) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C13 C12 C11 117.0(3) . .
C13 C12 C15 120.5(4) . .
C11 C12 C15 122.5(3) . .
C12 C13 C14 119.5(4) . .
C12 C13 H13 120.3 . .
C14 C13 H13 120.3 . .
N1 C14 C13 122.6(3) . .
N1 C14 H14 118.7 . .
C13 C14 H14 118.7 . .
C16 C15 C19 115.8(4) . .
C16 C15 C12 122.1(5) . .
C19 C15 C12 122.2(4) . .
C15 C16 C17 117.5(6) . .
C15 C16 H16 121.2 . .
C17 C16 H16 121.2 . .
N2 C17 C16 126.3(6) . .
N2 C17 H17 116.8 . .
C16 C17 H17 116.8 . .
N2 C18 C19 127.6(9) . .
N2 C18 H18 116.2 . .
C19 C18 H18 116.2 . .
C18 C19 C15 118.7(7) . .
C18 C19 H19 120.6 . .
C15 C19 H19 120.6 . .
N3 C20 C21 124.7(3) . .
N3 C20 H20 117.7 . .
C21 C20 H20 117.7 . .
C22 C21 C20 119.5(3) . .
C22 C21 H21 120.2 . .
C20 C21 H21 120.2 . .
C21 C22 C23 116.2(2) . .
C21 C22 C25 121.2(2) . .
C23 C22 C25 122.5(3) . .
C24 C23 C22 120.4(3) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
N3 C24 C23 123.4(2) . .
N3 C24 H24 118.3 . .
C23 C24 H24 118.3 . .
C29 C25 C26 117.3(2) . .
C29 C25 C22 121.7(3) . .
C26 C25 C22 121.0(3) . .
C27 C26 C25 120.1(3) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
N4 C27 C26 122.8(3) . .
N4 C27 H27 118.6 . .
C26 C27 H27 118.6 . .
N4 C28 C29 123.0(3) . .
N4 C28 H28 118.5 . .
C29 C28 H28 118.5 . .
C28 C29 C25 119.2(3) . .
C28 C29 H29 120.4 . .
C25 C29 H29 120.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.941(2) .
Cu1 O3 1.953(2) 4_575
Cu1 N4 2.022(2) 4_675
Cu1 N3 2.041(2) .
Cu1 O1W 2.315(2) .
O1 C8 1.271(4) .
O2 C8 1.248(3) .
O3 C7 1.280(3) .
O3 Cu1 1.953(2) 4_676
O4 C7 1.239(4) .
O5 H5 0.8112 .
N1 C14 1.322(5) .
N1 C10 1.335(4) .
N1 C9 1.487(4) .
N2 C17 1.277(10) .
N2 C18 1.287(13) .
N3 C24 1.317(4) .
N3 C20 1.322(4) .
N4 C28 1.336(4) .
N4 C27 1.334(4) .
N4 Cu1 2.022(2) 4_576
C1 C6 1.400(4) .
C1 C2 1.381(4) .
C1 C7 1.498(5) .
C2 C3 1.382(4) .
C2 H2 0.9500 .
C3 C4 1.386(3) .
C3 C8 1.500(4) .
C4 C5 1.388(4) .
C4 H4 0.9500 .
C5 C6 1.370(4) .
C5 C9 1.511(3) .
C6 H6 0.9500 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.370(5) .
C10 H10 0.9500 .
C11 C12 1.378(6) .
C11 H11 0.9500 .
C12 C13 1.391(5) .
C12 C15 1.490(5) .
C13 C14 1.365(5) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.370(6) .
C15 C19 1.399(8) .
C16 C17 1.432(7) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.363(9) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C21 1.371(4) .
C20 H20 0.9500 .
C21 C22 1.366(4) .
C21 H21 0.9500 .
C22 C23 1.372(4) .
C22 C25 1.475(3) .
C23 C24 1.378(4) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C29 1.393(5) .
C25 C26 1.380(4) .
C26 C27 1.374(3) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.380(4) .
C28 H28 0.9500 .
C29 H29 0.9500 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.119 0.570 0.381 1329.3 447.3
