#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:18:45 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186355 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/58/7225806.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_7225806
loop_
_publ_author_name
'Song, Yang'
'Fan, Ruiqing'
'Du, Xi'
'Xing, Kai'
'Wang, Ping'
'Dong, Yuwei'
'Yang, Yulin'
_publ_section_title
;
 Effect of noncovalent interactions on Ag(i)/Cu(ii) supramolecular
 architecture for dual-functional luminescence and semiconductive
 properties
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              6411
_journal_paper_doi               10.1039/C6CE01106C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C25 H15 Ag3 N2 O7'
_chemical_formula_weight         779.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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
;
2016-03-16 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.098(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.433(2)
_cell_length_b                   9.4245(14)
_cell_length_c                   17.988(3)
_cell_measurement_reflns_used    3997
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.83
_cell_volume                     2271.4(6)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15615
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.614
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.7111
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.00300(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         3987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0283
_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)+(0.0316P)²+2.7645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                3448
_reflns_number_total             3987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01106c2.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 7225806--7225809.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7225806
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
Ag1 Ag 0.04797(3) 0.44643(4) 0.18350(2) 0.06403(14) Uani 1 1 d .
Ag2 Ag 0.12710(2) 0.15913(4) 0.220352(17) 0.05005(12) Uani 1 1 d .
Ag3 Ag 0.10885(3) -0.12629(4) 0.299905(18) 0.07466(16) Uani 1 1 d .
O1 O 0.1930(2) 0.4278(3) 0.13560(16) 0.0530(7) Uani 1 1 d .
O2 O 0.1782(2) 0.0714(3) 0.36423(14) 0.0473(7) Uani 1 1 d .
O3 O 0.06320(19) -0.1019(3) 0.16333(15) 0.0450(6) Uani 1 1 d .
O4 O 0.1220(3) -0.3072(3) 0.20177(15) 0.0667(9) Uani 1 1 d .
O5 O -0.0055(2) 0.1786(3) 0.28106(16) 0.0533(7) Uani 1 1 d .
O6 O -0.0775(2) 0.3810(3) 0.24316(14) 0.0460(6) Uani 1 1 d .
O7 O -0.22852(19) -0.0048(3) 0.46880(14) 0.0524(7) Uani 1 1 d .
N1 N 0.2354(2) 0.0985(3) 0.14253(16) 0.0363(7) Uani 1 1 d .
N2 N 0.0079(2) -0.2263(3) 0.38020(16) 0.0417(7) Uani 1 1 d .
C1 C -0.3016(3) -0.1054(4) 0.48195(19) 0.0393(9) Uani 1 1 d .
C2 C 0.1800(2) -0.3704(4) 0.05577(18) 0.0314(7) Uani 1 1 d .
C3 C 0.1148(2) -0.2605(4) 0.07199(18) 0.0311(7) Uani 1 1 d .
C4 C 0.0668(3) -0.1844(4) 0.0141(2) 0.0441(9) Uani 1 1 d .
H4A H 0.0217 -0.1136 0.0247 0.053 Uiso 1 1 calc R
C5 C 0.0852(3) -0.2122(5) -0.0591(2) 0.0538(11) Uani 1 1 d .
H5A H 0.0524 -0.1605 -0.0975 0.065 Uiso 1 1 calc R
C6 C -0.3478(3) -0.1833(5) 0.4248(2) 0.0540(11) Uani 1 1 d .
H6A H -0.3340 -0.1657 0.3757 0.065 Uiso 1 1 calc R
C7 C -0.2435(3) 0.0886(4) 0.40956(18) 0.0367(8) Uani 1 1 d .
C8 C -0.1613(3) 0.1193(4) 0.37026(18) 0.0361(8) Uani 1 1 d .
H8A H -0.1023 0.0687 0.3797 0.043 Uiso 1 1 calc R
C9 C -0.1669(2) 0.2261(4) 0.31661(17) 0.0323(8) Uani 1 1 d .
C10 C -0.2557(3) 0.2983(4) 0.3017(2) 0.0420(9) Uani 1 1 d .
H10A H -0.2599 0.3703 0.2662 0.050 Uiso 1 1 calc R
C11 C -0.3384(3) 0.2633(5) 0.3397(2) 0.0496(10) Uani 1 1 d .
H11A H -0.3984 0.3104 0.3286 0.059 Uiso 1 1 calc R
C12 C -0.3328(3) 0.1590(5) 0.3941(2) 0.0467(10) Uani 1 1 d .
H12A H -0.3884 0.1366 0.4198 0.056 Uiso 1 1 calc R
C13 C 0.2352(3) -0.4619(4) 0.11494(18) 0.0351(8) Uani 1 1 d .
C14 C 0.0984(3) -0.2200(4) 0.1514(2) 0.0367(8) Uani 1 1 d .
C15 C -0.0760(3) 0.2642(4) 0.27660(17) 0.0343(8) Uani 1 1 d .
C16 C 0.3420(3) -0.0485(4) 0.03794(19) 0.0331(8) Uani 1 1 d .
C17 C 0.2812(3) 0.0651(4) 0.0180(2) 0.0493(10) Uani 1 1 d .
H17A H 0.2750 0.0948 -0.0314 0.059 Uiso 1 1 calc R
C18 C 0.2293(3) 0.1353(4) 0.0704(2) 0.0488(10) Uani 1 1 d .
H18A H 0.1885 0.2110 0.0550 0.059 Uiso 1 1 calc R
C19 C 0.2942(3) -0.0110(4) 0.1618(2) 0.0405(9) Uani 1 1 d .
H19A H 0.2992 -0.0385 0.2116 0.049 Uiso 1 1 calc R
C20 C 0.3481(3) -0.0858(4) 0.1129(2) 0.0414(9) Uani 1 1 d .
H20A H 0.3884 -0.1610 0.1299 0.050 Uiso 1 1 calc R
C21 C 0.3982(3) -0.1273(4) -0.01709(19) 0.0331(8) Uani 1 1 d .
C22 C 0.3944(3) -0.0903(5) -0.0915(2) 0.0489(10) Uani 1 1 d .
H22A H 0.3545 -0.0150 -0.1088 0.059 Uiso 1 1 calc R
C23 C -0.0504(3) -0.3354(4) 0.3600(2) 0.0494(10) Uani 1 1 d .
H23A H -0.0541 -0.3633 0.3103 0.059 Uiso 1 1 calc R
C24 C 0.0115(3) -0.1896(5) 0.4520(2) 0.0489(10) Uani 1 1 d .
H24A H 0.0526 -0.1144 0.4678 0.059 Uiso 1 1 calc R
C25 C 0.4580(3) -0.2435(5) 0.0036(2) 0.0481(10) Uani 1 1 d .
H25 H 0.465(3) -0.273(5) 0.050(3) 0.066(14) Uiso 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
O6 Ag1 O1 157.27(10) . .
O6 Ag1 O4 120.74(10) . 1_565
O1 Ag1 O4 76.91(10) . 1_565
O6 Ag1 Ag2 84.71(8) . .
O1 Ag1 Ag2 72.57(7) . .
O4 Ag1 Ag2 132.49(8) 1_565 .
O5 Ag2 N1 164.57(12) . .
O5 Ag2 Ag1 74.96(8) . .
N1 Ag2 Ag1 110.04(8) . .
O5 Ag2 Ag3 75.07(8) . .
N1 Ag2 Ag3 98.64(8) . .
Ag1 Ag2 Ag3 150.004(16) . .
N2 Ag3 O2 104.55(10) . .
N2 Ag3 O4 104.25(11) . .
O2 Ag3 O4 148.55(11) . .
N2 Ag3 O3 123.43(10) . .
O2 Ag3 O3 118.15(9) . .
O4 Ag3 O3 52.11(9) . .
N2 Ag3 Ag2 137.48(8) . .
O2 Ag3 Ag2 59.46(7) . .
O4 Ag3 Ag2 105.07(7) . .
O3 Ag3 Ag2 58.85(6) . .
C13 O1 Ag1 118.9(2) 1_565 .
C13 O2 Ag3 106.2(2) 2 .
C14 O3 Ag3 91.0(2) . .
C14 O4 Ag3 92.1(2) . .
C14 O4 Ag1 115.6(3) . 1_545
Ag3 O4 Ag1 132.60(13) . 1_545
C15 O5 Ag2 132.4(2) . .
C15 O6 Ag1 120.3(2) . .
C7 O7 C1 119.7(3) . .
C19 N1 C18 116.5(3) . .
C19 N1 Ag2 116.7(2) . .
C18 N1 Ag2 124.1(3) . .
C23 N2 C24 116.5(3) . .
C23 N2 Ag3 121.2(2) . .
C24 N2 Ag3 122.0(3) . .
C6 C1 C2 121.8(4) . 4_556
C6 C1 O7 121.4(3) . .
C2 C1 O7 116.7(3) 4_556 .
C1 C2 C3 118.6(3) 4_655 .
C1 C2 C13 117.7(3) 4_655 .
C3 C2 C13 123.7(3) . .
C4 C3 C2 119.4(3) . .
C4 C3 C14 119.2(3) . .
C2 C3 C14 121.3(3) . .
C5 C4 C3 120.8(4) . .
C5 C4 H4A 119.6 . .
C3 C4 H4A 119.6 . .
C6 C5 C4 120.0(4) 4_655 .
C6 C5 H5A 120.0 4_655 .
C4 C5 H5A 120.0 . .
C1 C6 C5 119.4(4) . 4_556
C1 C6 H6A 120.3 . .
C5 C6 H6A 120.3 4_556 .
C12 C7 C8 120.6(3) . .
C12 C7 O7 122.4(3) . .
C8 C7 O7 116.7(3) . .
C7 C8 C9 120.0(3) . .
C7 C8 H8A 120.0 . .
C9 C8 H8A 120.0 . .
C10 C9 C8 119.6(3) . .
C10 C9 C15 120.5(3) . .
C8 C9 C15 119.9(3) . .
C9 C10 C11 119.8(4) . .
C9 C10 H10A 120.1 . .
C11 C10 H10A 120.1 . .
C12 C11 C10 120.9(4) . .
C12 C11 H11A 119.6 . .
C10 C11 H11A 119.6 . .
C7 C12 C11 119.1(3) . .
C7 C12 H12A 120.5 . .
C11 C12 H12A 120.5 . .
O2 C13 O1 123.8(3) 2_545 1_545
O2 C13 C2 118.0(3) 2_545 .
O1 C13 C2 118.0(3) 1_545 .
O3 C14 O4 123.3(3) . .
O3 C14 C3 118.4(3) . .
O4 C14 C3 118.3(3) . .
O5 C15 O6 126.0(3) . .
O5 C15 C9 117.0(3) . .
O6 C15 C9 117.0(3) . .
C17 C16 C20 116.2(3) . .
C17 C16 C21 122.3(3) . .
C20 C16 C21 121.5(3) . .
C16 C17 C18 120.9(4) . .
C16 C17 H17A 119.5 . .
C18 C17 H17A 119.5 . .
N1 C18 C17 122.6(4) . .
N1 C18 H18A 118.7 . .
C17 C18 H18A 118.7 . .
N1 C19 C20 124.2(3) . .
N1 C19 H19A 117.9 . .
C20 C19 H19A 117.9 . .
C19 C20 C16 119.6(3) . .
C19 C20 H20A 120.2 . .
C16 C20 H20A 120.2 . .
C22 C21 C25 116.0(3) . .
C22 C21 C16 122.3(3) . .
C25 C21 C16 121.7(3) . .
C23 C22 C21 120.1(4) 4_655 .
C23 C22 H22A 119.9 4_655 .
C21 C22 H22A 119.9 . .
N2 C23 C22 123.7(4) . 4_556
N2 C23 H23A 118.2 . .
C22 C23 H23A 118.2 4_556 .
N2 C24 C25 123.5(4) . 4_556
N2 C24 H24A 118.2 . .
C25 C24 H24A 118.2 4_556 .
C24 C25 C21 120.2(4) 4_655 .
C24 C25 H25 118(3) 4_655 .
C21 C25 H25 122(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O6 2.152(3) .
Ag1 O1 2.193(3) .
Ag1 O4 2.538(4) 1_565
Ag1 Ag2 2.9665(6) .
Ag2 O5 2.163(3) .
Ag2 N1 2.166(3) .
Ag2 Ag3 3.0649(6) .
Ag3 N2 2.257(3) .
Ag3 O2 2.351(3) .
Ag3 O4 2.469(3) .
Ag3 O3 2.500(3) .
O1 C13 1.253(4) 1_565
O2 C13 1.236(4) 2
O3 C14 1.234(4) .
O4 C14 1.247(5) .
O4 Ag1 2.538(4) 1_545
O5 C15 1.242(4) .
O6 C15 1.253(4) .
O7 C7 1.385(4) .
O7 C1 1.397(4) .
N1 C19 1.331(5) .
N1 C18 1.340(5) .
N2 C23 1.328(5) .
N2 C24 1.335(5) .
C1 C6 1.375(5) .
C1 C2 1.387(5) 4_556
C2 C1 1.387(5) 4_655
C2 C3 1.400(5) .
C2 C13 1.522(5) .
C3 C4 1.385(5) .
C3 C14 1.510(5) .
C4 C5 1.383(6) .
C4 H4A 0.9300 .
C5 C6 1.379(6) 4_655
C5 H5A 0.9300 .
C6 C5 1.379(6) 4_556
C6 H6A 0.9300 .
C7 C12 1.382(5) .
C7 C8 1.383(5) .
C8 C9 1.392(5) .
C8 H8A 0.9300 .
C9 C10 1.383(5) .
C9 C15 1.505(5) .
C10 C11 1.385(5) .
C10 H10A 0.9300 .
C11 C12 1.384(6) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 O2 1.236(4) 2_545
C13 O1 1.253(4) 1_545
C16 C17 1.378(5) .
C16 C20 1.391(5) .
C16 C21 1.486(5) .
C17 C18 1.380(5) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.373(5) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 C22 1.380(5) .
C21 C25 1.393(5) .
C22 C23 1.377(5) 4_655
C22 H22A 0.9300 .
C23 C22 1.377(5) 4_556
C23 H23A 0.9300 .
C24 C25 1.368(5) 4_556
C24 H24A 0.9300 .
C25 C24 1.368(5) 4_655
C25 H25 0.88(5) .
