#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:50:48 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188170 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/06/7040607.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_7040607
loop_
_publ_author_name
'Song, Yang'
'Fan, Ruiqing'
'Fan, Jizhuang'
'Xing, Kai'
'Du, Xi'
'Wang, Ping'
'Yang, Yulin'
_publ_section_title
;
 Highly sensitive and selective fluorescent probes for Hg(2+) in
 Ag(i)/Cu(ii) 3D supramolecular architectures based on noncovalent
 interactions.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16422
_journal_page_last               16432
_journal_paper_doi               10.1039/c6dt02694j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C40 H28 Cu N4 O8'
_chemical_formula_weight         756.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-01 deposited with the CCDC.
2016-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                111.73(3)
_cell_angle_beta                 94.75(3)
_cell_angle_gamma                97.18(3)
_cell_formula_units_Z            1
_cell_length_a                   8.0398(16)
_cell_length_b                   9.1650(18)
_cell_length_c                   12.290(3)
_cell_measurement_reflns_used    3817
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      3.23
_cell_volume                     826.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Smart APEX 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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16487
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  0.9382
_exptl_absorpt_correction_T_min  0.8005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blue
_exptl_crystal_F_000             389
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.688
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0591P)²+6.7484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2085
_refine_ls_wR_factor_ref         0.2142
_reflns_number_gt                3220
_reflns_number_total             3745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt02694j2.cif
_cod_data_source_block           s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040606--7040608.cif.
;
_cod_original_cell_volume        826.4(3)
_cod_database_code               7040607
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_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 1.0000 1.0000 0.0000 0.0203(2) Uani 1 2 d S
O1 O 0.8491(5) 1.0318(5) 0.1232(3) 0.0303(8) Uani 1 1 d .
O2 O 0.9143(5) 0.7972(5) 0.1036(4) 0.0354(9) Uani 1 1 d .
O3 O 1.0337(5) 0.6529(6) 0.2272(4) 0.0427(10) Uani 1 1 d .
H3 H 0.9858 0.6968 0.1894 0.064 Uiso 1 1 calc R
O4 O 0.9646(6) 0.4715(6) 0.3003(5) 0.0482(12) Uani 1 1 d .
N1 N 0.6378(5) 0.7609(5) -0.2913(4) 0.0256(9) Uani 1 1 d .
N2 N 0.8060(5) 0.9156(5) -0.1278(4) 0.0258(9) Uani 1 1 d .
C1 C 0.7279(7) 0.8331(6) 0.3134(5) 0.0266(11) Uani 1 1 d .
C2 C 0.8152(6) 0.9510(6) 0.2821(5) 0.0257(10) Uani 1 1 d .
C3 C 0.8655(7) 1.1043(7) 0.3664(5) 0.0329(12) Uani 1 1 d .
H3A H 0.9199 1.1829 0.3446 0.040 Uiso 1 1 calc R
C4 C 0.8362(9) 1.1424(7) 0.4820(5) 0.0420(15) Uani 1 1 d .
H4A H 0.8723 1.2454 0.5378 0.050 Uiso 1 1 calc R
C5 C 0.7538(10) 1.0281(8) 0.5140(6) 0.0459(16) Uani 1 1 d .
H5A H 0.7362 1.0530 0.5923 0.055 Uiso 1 1 calc R
C6 C 0.6964(9) 0.8758(8) 0.4309(6) 0.0402(14) Uani 1 1 d .
H6A H 0.6361 0.8004 0.4532 0.048 Uiso 1 1 calc R
C7 C 0.6538(7) 0.6675(7) 0.2290(5) 0.0293(11) Uani 1 1 d .
C8 C 0.7391(7) 0.5379(6) 0.2003(5) 0.0290(11) Uani 1 1 d .
C9 C 0.6547(8) 0.3853(7) 0.1314(5) 0.0366(13) Uani 1 1 d .
H9A H 0.7124 0.2994 0.1153 0.044 Uiso 1 1 calc R
C10 C 0.4839(9) 0.3597(8) 0.0862(6) 0.0451(16) Uani 1 1 d .
H10A H 0.4289 0.2583 0.0364 0.054 Uiso 1 1 calc R
C11 C 0.3985(8) 0.4860(8) 0.1163(6) 0.0417(15) Uani 1 1 d .
H11A H 0.2837 0.4691 0.0886 0.050 Uiso 1 1 calc R
C12 C 0.4799(7) 0.6382(8) 0.1870(6) 0.0368(13) Uani 1 1 d .
H12A H 0.4191 0.7221 0.2070 0.044 Uiso 1 1 calc R
C13 C 0.8604(7) 0.9209(6) 0.1613(5) 0.0279(11) Uani 1 1 d .
C14 C 0.9218(7) 0.5525(7) 0.2470(5) 0.0324(12) Uani 1 1 d .
C15 C 0.5700(7) 0.6273(6) -0.3967(4) 0.0241(10) Uani 1 1 d .
C16 C 0.6749(7) 0.5445(6) -0.4714(5) 0.0294(11) Uani 1 1 d .
H16A H 0.7917 0.5741 -0.4520 0.035 Uiso 1 1 calc R
C17 C 0.3937(7) 0.5824(6) -0.4248(5) 0.0280(11) Uani 1 1 d .
H17A H 0.3233 0.6378 -0.3739 0.034 Uiso 1 1 calc R
C18 C 0.7831(6) 0.7783(6) -0.2205(4) 0.0250(11) Uani 1 1 d .
H18A H 0.8564 0.7045 -0.2347 0.030 Uiso 1 1 calc R
C19 C 0.6691(8) 0.9859(7) -0.1390(6) 0.0395(14) Uani 1 1 d .
H19A H 0.6507 1.0834 -0.0857 0.047 Uiso 1 1 calc R
C20 C 0.5648(8) 0.8928(7) -0.2386(6) 0.0399(15) Uani 1 1 d .
H20A H 0.4630 0.9137 -0.2664 0.048 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'
Cu Cu 0.3201 1.2651 '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
N2 Cu1 N2 179.998(1) . 2_775
N2 Cu1 O1 88.07(17) . 2_775
N2 Cu1 O1 91.93(17) 2_775 2_775
N2 Cu1 O1 91.93(17) . .
N2 Cu1 O1 88.07(17) 2_775 .
O1 Cu1 O1 179.999(2) 2_775 .
N2 Cu1 C13 81.18(17) . 2_775
N2 Cu1 C13 98.82(17) 2_775 2_775
O1 Cu1 C13 27.73(17) 2_775 2_775
O1 Cu1 C13 152.27(17) . 2_775
N2 Cu1 C13 98.82(17) . .
N2 Cu1 C13 81.18(17) 2_775 .
O1 Cu1 C13 152.27(17) 2_775 .
O1 Cu1 C13 27.73(17) . .
C13 Cu1 C13 180.0(2) 2_775 .
N2 Cu1 O2 96.09(16) . .
N2 Cu1 O2 83.91(16) 2_775 .
O1 Cu1 O2 125.72(14) 2_775 .
O1 Cu1 O2 54.28(14) . .
C13 Cu1 O2 152.83(15) 2_775 .
C13 Cu1 O2 27.17(15) . .
N2 Cu1 O2 83.91(16) . 2_775
N2 Cu1 O2 96.09(16) 2_775 2_775
O1 Cu1 O2 54.28(14) 2_775 2_775
O1 Cu1 O2 125.72(14) . 2_775
C13 Cu1 O2 27.18(15) 2_775 2_775
C13 Cu1 O2 152.82(15) . 2_775
O2 Cu1 O2 180.00(18) . 2_775
C13 O1 Cu1 106.1(3) . .
C13 O2 Cu1 74.8(3) . .
C14 O3 H3 109.5 . .
C18 N1 C20 107.0(4) . .
C18 N1 C15 126.2(4) . .
C20 N1 C15 126.8(4) . .
C18 N2 C19 106.3(4) . .
C18 N2 Cu1 126.5(4) . .
C19 N2 Cu1 127.2(4) . .
C2 C1 C6 118.0(5) . .
C2 C1 C7 125.0(5) . .
C6 C1 C7 116.8(5) . .
C3 C2 C1 119.7(5) . .
C3 C2 C13 116.7(5) . .
C1 C2 C13 123.5(5) . .
C4 C3 C2 121.2(6) . .
C4 C3 H3A 119.4 . .
C2 C3 H3A 119.4 . .
C5 C4 C3 119.7(6) . .
C5 C4 H4A 120.2 . .
C3 C4 H4A 120.2 . .
C4 C5 C6 120.4(6) . .
C4 C5 H5A 119.8 . .
C6 C5 H5A 119.8 . .
C5 C6 C1 120.9(6) . .
C5 C6 H6A 119.5 . .
C1 C6 H6A 119.5 . .
C8 C7 C12 117.9(5) . .
C8 C7 C1 124.8(5) . .
C12 C7 C1 116.9(5) . .
C9 C8 C7 120.7(5) . .
C9 C8 C14 116.4(5) . .
C7 C8 C14 122.8(5) . .
C8 C9 C10 120.5(6) . .
C8 C9 H9A 119.8 . .
C10 C9 H9A 119.8 . .
C11 C10 C9 119.0(6) . .
C11 C10 H10A 120.5 . .
C9 C10 H10A 120.5 . .
C10 C11 C12 121.1(6) . .
C10 C11 H11A 119.4 . .
C12 C11 H11A 119.4 . .
C11 C12 C7 120.7(6) . .
C11 C12 H12A 119.7 . .
C7 C12 H12A 119.7 . .
O2 C13 O1 122.2(5) . .
O2 C13 C2 121.3(5) . .
O1 C13 C2 116.4(5) . .
O2 C13 Cu1 78.0(3) . .
O1 C13 Cu1 46.2(3) . .
C2 C13 Cu1 154.7(4) . .
O4 C14 O3 121.0(5) . .
O4 C14 C8 121.0(6) . .
O3 C14 C8 118.0(5) . .
C16 C15 C17 120.3(4) . .
C16 C15 N1 120.9(5) . .
C17 C15 N1 118.8(5) . .
C15 C16 C17 120.0(5) . 2_664
C15 C16 H16A 120.0 . .
C17 C16 H16A 120.0 2_664 .
C16 C17 C15 119.7(5) 2_664 .
C16 C17 H17A 120.2 2_664 .
C15 C17 H17A 120.2 . .
N2 C18 N1 110.3(5) . .
N2 C18 H18A 124.8 . .
N1 C18 H18A 124.8 . .
C20 C19 N2 109.7(5) . .
C20 C19 H19A 125.2 . .
N2 C19 H19A 125.2 . .
C19 C20 N1 106.7(5) . .
C19 C20 H20A 126.6 . .
N1 C20 H20A 126.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.973(4) .
Cu1 N2 1.973(4) 2_775
Cu1 O1 1.978(4) 2_775
Cu1 O1 1.978(4) .
Cu1 C13 2.635(5) 2_775
Cu1 C13 2.635(5) .
Cu1 O2 2.671(4) .
Cu1 O2 2.671(4) 2_775
O1 C13 1.276(7) .
O2 C13 1.247(7) .
O3 C14 1.308(7) .
O3 H3 0.8200 .
O4 C14 1.218(7) .
N1 C18 1.353(6) .
N1 C20 1.373(7) .
N1 C15 1.420(6) .
N2 C18 1.327(6) .
N2 C19 1.366(7) .
C1 C2 1.404(7) .
C1 C6 1.403(8) .
C1 C7 1.497(8) .
C2 C3 1.386(8) .
C2 C13 1.492(7) .
C3 C4 1.380(8) .
C3 H3A 0.9300 .
C4 C5 1.366(10) .
C4 H4A 0.9300 .
C5 C6 1.383(9) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C8 1.393(8) .
C7 C12 1.406(8) .
C8 C9 1.387(8) .
C8 C14 1.503(8) .
C9 C10 1.395(9) .
C9 H9A 0.9300 .
C10 C11 1.368(10) .
C10 H10A 0.9300 .
C11 C12 1.382(9) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C15 C16 1.379(8) .
C15 C17 1.402(7) .
C16 C17 1.381(7) 2_664
C16 H16A 0.9300 .
C17 C16 1.381(7) 2_664
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.344(8) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
