#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:50:48 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188170 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/06/7040606.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_7040606
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            'C19 H13 Ag N O4'
_chemical_formula_weight         427.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90.00
_cell_angle_beta                 99.616(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.457(9)
_cell_length_b                   14.831(5)
_cell_length_c                   7.499(2)
_cell_measurement_reflns_used    1704.0
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      1.40
_cell_volume                     3230.1(17)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.915
_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  0.1241
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11579
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.88
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.270
_exptl_absorpt_correction_T_max  0.7503
_exptl_absorpt_correction_T_min  0.7018
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.775
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                2204
_reflns_number_total             3188
_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 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'C 2/c'
_cod_database_code               7040606
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ag1 Ag 0.0000 0.02857(4) 0.2500 0.0588(3) Uani 1 2 d S
Ag2 Ag 0.0000 0.22805(4) 0.2500 0.0498(3) Uani 1 2 d S
O1 O 0.06624(14) 0.0480(3) 0.1718(6) 0.0559(11) Uani 1 1 d .
O2 O 0.07064(12) 0.1984(2) 0.1951(5) 0.0439(9) Uani 1 1 d .
O3 O 0.11660(14) 0.3294(3) 0.0638(5) 0.0484(10) Uani 1 1 d .
H3 H 0.1033 0.2906 0.1135 0.073 Uiso 1 1 calc R
O4 O 0.17598(17) 0.4199(3) 0.1360(6) 0.0643(12) Uani 1 1 d .
N1 N 0.0000 -0.1330(4) 0.2500 0.0445(16) Uani 1 2 d S
N2 N 0.0000 -0.6107(4) 0.2500 0.0362(14) Uani 1 2 d S
C1 C -0.03509(19) -0.1793(4) 0.2930(8) 0.0466(14) Uani 1 1 d .
H1B H -0.0598 -0.1475 0.3246 0.056 Uiso 1 1 calc R
C2 C -0.03690(19) -0.2724(3) 0.2932(7) 0.0425(13) Uani 1 1 d .
H2C H -0.0625 -0.3020 0.3220 0.051 Uiso 1 1 calc R
C3 C 0.0000 -0.3213(4) 0.2500 0.0353(16) Uani 1 2 d S
C4 C 0.0000 -0.4217(4) 0.2500 0.0355(16) Uani 1 2 d S
C5 C -0.03947(19) -0.4703(3) 0.1857(7) 0.0391(12) Uani 1 1 d .
H5A H -0.0669 -0.4405 0.1429 0.047 Uiso 1 1 calc R
C6 C -0.03778(19) -0.5636(3) 0.1854(7) 0.0420(13) Uani 1 1 d .
H6A H -0.0644 -0.5951 0.1378 0.050 Uiso 1 1 calc R
C7 C 0.0876(2) 0.1210(3) 0.1736(7) 0.0392(12) Uani 1 1 d .
C8 C 0.13633(18) 0.1163(3) 0.1422(7) 0.0333(11) Uani 1 1 d .
C9 C 0.14714(19) 0.0576(3) 0.0103(7) 0.0382(12) Uani 1 1 d .
H9A H 0.1242 0.0217 -0.0544 0.046 Uiso 1 1 calc R
C10 C 0.1913(2) 0.0522(3) -0.0251(7) 0.0444(13) Uani 1 1 d .
H10A H 0.1980 0.0141 -0.1158 0.053 Uiso 1 1 calc R
C11 C 0.2256(2) 0.1026(4) 0.0727(8) 0.0468(14) Uani 1 1 d .
H11A H 0.2555 0.0988 0.0483 0.056 Uiso 1 1 calc R
C12 C 0.21575(19) 0.1599(4) 0.2091(7) 0.0404(12) Uani 1 1 d .
H12A H 0.2394 0.1929 0.2772 0.049 Uiso 1 1 calc R
C13 C 0.17127(17) 0.1680(3) 0.2441(6) 0.0325(11) Uani 1 1 d .
C14 C 0.16367(16) 0.2291(3) 0.3943(6) 0.0325(11) Uani 1 1 d .
C15 C 0.16633(19) 0.1979(3) 0.5697(7) 0.0406(12) Uani 1 1 d .
H15A H 0.1701 0.1365 0.5925 0.049 Uiso 1 1 calc R
C16 C 0.16349(19) 0.2552(4) 0.7103(7) 0.0451(13) Uani 1 1 d .
H16A H 0.1642 0.2322 0.8261 0.054 Uiso 1 1 calc R
C17 C 0.15966(19) 0.3466(4) 0.6816(7) 0.0425(13) Uani 1 1 d .
H17A H 0.1583 0.3856 0.7778 0.051 Uiso 1 1 calc R
C18 C 0.1578(2) 0.3801(3) 0.5092(7) 0.0411(13) Uani 1 1 d .
H18A H 0.1558 0.4420 0.4892 0.049 Uiso 1 1 calc R
C19 C 0.15889(18) 0.3217(3) 0.3652(6) 0.0359(12) Uani 1 1 d .
C20 C 0.1521(2) 0.3614(3) 0.1805(7) 0.0420(13) 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'
Ag Ag -0.8971 1.1015 '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
O1 Ag1 O1 164.6(2) . 2
O1 Ag1 N1 97.71(10) . .
O1 Ag1 N1 97.71(10) 2 .
O1 Ag1 Ag2 82.29(10) . .
O1 Ag1 Ag2 82.29(10) 2 .
N1 Ag1 Ag2 180.0 . .
O2 Ag2 O2 157.30(19) . 2
O2 Ag2 N2 101.35(9) . 1_565
O2 Ag2 N2 101.35(9) 2 1_565
O2 Ag2 Ag1 78.65(9) . .
O2 Ag2 Ag1 78.65(9) 2 .
N2 Ag2 Ag1 180.0 1_565 .
C7 O1 Ag1 126.2(4) . .
C7 O2 Ag2 126.8(3) . .
C20 O3 H3 109.5 . .
C1 N1 C1 117.6(6) 2 .
C1 N1 Ag1 121.2(3) 2 .
C1 N1 Ag1 121.2(3) . .
C6 N2 C6 116.9(6) 2 .
C6 N2 Ag2 121.5(3) 2 1_545
C6 N2 Ag2 121.5(3) . 1_545
N1 C1 C2 123.4(5) . .
N1 C1 H1B 118.3 . .
C2 C1 H1B 118.3 . .
C1 C2 C3 119.3(5) . .
C1 C2 H2C 120.4 . .
C3 C2 H2C 120.4 . .
C2 C3 C2 117.1(6) 2 .
C2 C3 C4 121.5(3) 2 .
C2 C3 C4 121.5(3) . .
C5 C4 C5 117.2(6) 2 .
C5 C4 C3 121.4(3) 2 .
C5 C4 C3 121.4(3) . .
C4 C5 C6 119.5(5) . .
C4 C5 H5A 120.2 . .
C6 C5 H5A 120.2 . .
N2 C6 C5 123.4(5) . .
N2 C6 H6A 118.3 . .
C5 C6 H6A 118.3 . .
O1 C7 O2 125.1(5) . .
O1 C7 C8 116.9(4) . .
O2 C7 C8 118.0(4) . .
C9 C8 C13 119.6(5) . .
C9 C8 C7 118.7(5) . .
C13 C8 C7 121.7(4) . .
C10 C9 C8 120.6(5) . .
C10 C9 H9A 119.7 . .
C8 C9 H9A 119.7 . .
C11 C10 C9 120.2(5) . .
C11 C10 H10A 119.9 . .
C9 C10 H10A 119.9 . .
C10 C11 C12 120.1(5) . .
C10 C11 H11A 120.0 . .
C12 C11 H11A 120.0 . .
C13 C12 C11 120.7(5) . .
C13 C12 H12A 119.6 . .
C11 C12 H12A 119.6 . .
C12 C13 C8 118.7(4) . .
C12 C13 C14 117.6(4) . .
C8 C13 C14 123.7(4) . .
C15 C14 C19 117.8(4) . .
C15 C14 C13 121.5(4) . .
C19 C14 C13 120.3(4) . .
C16 C15 C14 121.5(5) . .
C16 C15 H15A 119.2 . .
C14 C15 H15A 119.2 . .
C15 C16 C17 120.4(5) . .
C15 C16 H16A 119.8 . .
C17 C16 H16A 119.8 . .
C16 C17 C18 119.5(5) . .
C16 C17 H17A 120.3 . .
C18 C17 H17A 120.3 . .
C17 C18 C19 120.2(5) . .
C17 C18 H18A 119.9 . .
C19 C18 H18A 119.9 . .
C18 C19 C14 120.5(5) . .
C18 C19 C20 117.4(4) . .
C14 C19 C20 122.0(4) . .
O4 C20 O3 120.4(5) . .
O4 C20 C19 123.6(6) . .
O3 C20 C19 116.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O1 2.148(4) .
Ag1 O1 2.149(4) 2
Ag1 N1 2.397(6) .
Ag1 Ag2 2.9584(13) .
Ag2 O2 2.231(3) .
Ag2 O2 2.231(3) 2
Ag2 N2 2.392(6) 1_565
O1 C7 1.251(6) .
O2 C7 1.273(6) .
O3 C20 1.334(7) .
O3 H3 0.8200 .
O4 C20 1.198(6) .
N1 C1 1.324(6) 2
N1 C1 1.324(6) .
N2 C6 1.334(6) 2
N2 C6 1.334(6) .
N2 Ag2 2.392(6) 1_545
C1 C2 1.381(7) .
C1 H1B 0.9300 .
C2 C3 1.389(6) .
C2 H2C 0.9300 .
C3 C2 1.389(6) 2
C3 C4 1.489(10) .
C4 C5 1.384(6) 2
C4 C5 1.384(6) .
C5 C6 1.385(6) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C8 1.495(8) .
C8 C9 1.395(7) .
C8 C13 1.403(7) .
C9 C10 1.374(8) .
C9 H9A 0.9300 .
C10 C11 1.367(8) .
C10 H10A 0.9300 .
C11 C12 1.397(7) .
C11 H11A 0.9300 .
C12 C13 1.384(7) .
C12 H12A 0.9300 .
C13 C14 1.491(6) .
C14 C15 1.384(7) .
C14 C19 1.394(6) .
C15 C16 1.369(7) .
C15 H15A 0.9300 .
C16 C17 1.374(8) .
C16 H16A 0.9300 .
C17 C18 1.377(8) .
C17 H17A 0.9300 .
C18 C19 1.389(7) .
C18 H18A 0.9300 .
C19 C20 1.487(7) .
