#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/23/4502358.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_4502358
loop_
_publ_author_name
'Chen, Shan-Ci'
'Yu, Rong-Min'
'Zhao, Zhen-Guo'
'Chen, Shu-Mei'
'Zhang, Qi-Sheng'
'Wu, Xiao-Yuan'
'Wang, Fei'
'Lu, Can-Zhong'
_publ_section_title
;
 A Series of Polynuclear Complexes of d10Metals With Interesting
 Luminescent Properties
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1155
_journal_paper_doi               10.1021/cg901031x
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C42 H24 Ag6 N6 S12'
_chemical_formula_sum            'C42 H24 Ag6 N6 S12'
_chemical_formula_weight         1644.61
_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
_cell_angle_alpha                114.459(2)
_cell_angle_beta                 99.008(5)
_cell_angle_gamma                101.922(2)
_cell_formula_units_Z            1
_cell_length_a                   7.650(3)
_cell_length_b                   13.554(6)
_cell_length_c                   13.762(6)
_cell_measurement_reflns_used    2536
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4680
_cell_measurement_theta_min      3.0021
_cell_volume                     1223.0(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9568
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    2.908
_exptl_absorpt_correction_T_max  0.9178
_exptl_absorpt_correction_T_min  0.6696
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0374P)²+0.0648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                3553
_reflns_number_total             5536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901031x_si_004.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4502358
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
Ag1 Ag 0.46480(7) 1.13578(4) -0.04424(4) 0.04159(15) Uani 1 1 d .
Ag2 Ag 0.22573(7) 0.89020(4) -0.11412(4) 0.04175(15) Uani 1 1 d .
Ag3 Ag 0.62766(7) 0.92947(4) -0.14228(5) 0.04346(15) Uani 1 1 d .
S1 S 0.4142(2) 1.25581(13) 0.13809(14) 0.0366(4) Uani 1 1 d .
S2 S 0.0788(2) 0.91086(14) 0.03950(14) 0.0375(4) Uani 1 1 d .
S3 S 0.2129(2) 1.00482(14) -0.21679(14) 0.0401(4) Uani 1 1 d .
S4 S 0.6964(2) 1.47936(13) 0.30289(15) 0.0399(4) Uani 1 1 d .
S5 S -0.0386(3) 0.73825(16) 0.11871(16) 0.0471(5) Uani 1 1 d .
S6 S 0.2235(3) 0.91799(18) -0.45324(15) 0.0527(5) Uani 1 1 d .
N2 N 0.2683(7) 0.7692(4) 0.0638(4) 0.0361(13) Uani 1 1 d .
N3 N 0.4805(8) 0.9242(4) -0.3036(4) 0.0392(13) Uani 1 1 d .
N1 N 0.7805(7) 1.2921(4) 0.2268(4) 0.0352(12) Uani 1 1 d .
C8 C 0.6372(8) 1.3316(5) 0.2188(5) 0.0300(13) Uani 1 1 d .
C14 C 0.9410(9) 1.3754(5) 0.2991(5) 0.0342(15) Uani 1 1 d .
C1 C 0.1235(8) 0.8067(5) 0.0719(5) 0.0318(14) Uani 1 1 d .
C7 C 0.2552(9) 0.6803(5) 0.0911(5) 0.0370(15) Uani 1 1 d .
C9 C 0.9256(9) 1.4846(5) 0.3510(5) 0.0372(15) Uani 1 1 d .
C15 C 0.3239(9) 0.9484(5) -0.3171(5) 0.0358(15) Uani 1 1 d .
C2 C 0.0958(10) 0.6504(6) 0.1225(5) 0.0409(16) Uani 1 1 d .
C16 C 0.5277(10) 0.8770(5) -0.4030(6) 0.0427(17) Uani 1 1 d .
C3 C 0.0634(12) 0.5631(6) 0.1516(6) 0.056(2) Uani 1 1 d .
H3A H -0.0427 0.5439 0.1731 0.067 Uiso 1 1 calc R
C10 C 1.0777(10) 1.5791(6) 0.4250(6) 0.0471(18) Uani 1 1 d .
H10A H 1.0668 1.6520 0.4589 0.057 Uiso 1 1 calc R
C21 C 0.4063(10) 0.8679(6) -0.4938(6) 0.0477(18) Uani 1 1 d .
C13 C 1.1128(9) 1.3576(6) 0.3235(6) 0.0436(17) Uani 1 1 d .
H13A H 1.1256 1.2851 0.2908 0.052 Uiso 1 1 calc R
C5 C 0.3518(12) 0.5348(6) 0.1158(6) 0.055(2) Uani 1 1 d .
H5A H 0.4373 0.4946 0.1132 0.066 Uiso 1 1 calc R
C6 C 0.3857(10) 0.6224(6) 0.0877(6) 0.0475(18) Uani 1 1 d .
H6A H 0.4927 0.6418 0.0671 0.057 Uiso 1 1 calc R
C11 C 1.2458(10) 1.5573(7) 0.4447(6) 0.0519(19) Uani 1 1 d .
H11A H 1.3511 1.6177 0.4919 0.062 Uiso 1 1 calc R
C12 C 1.2617(10) 1.4493(7) 0.3967(6) 0.0507(19) Uani 1 1 d .
H12A H 1.3762 1.4383 0.4143 0.061 Uiso 1 1 calc R
C4 C 0.1944(13) 0.5053(7) 0.1476(6) 0.062(2) Uani 1 1 d .
H4A H 0.1762 0.4463 0.1665 0.075 Uiso 1 1 calc R
C17 C 0.6864(12) 0.8427(6) -0.4157(7) 0.061(2) Uani 1 1 d .
H17A H 0.7729 0.8506 -0.3553 0.073 Uiso 1 1 calc R
C20 C 0.4325(13) 0.8216(7) -0.5992(6) 0.071(3) Uani 1 1 d .
H20A H 0.3482 0.8144 -0.6601 0.085 Uiso 1 1 calc R
C18 C 0.7107(13) 0.7966(7) -0.5217(8) 0.073(3) Uani 1 1 d .
H18A H 0.8141 0.7718 -0.5323 0.088 Uiso 1 1 calc R
C19 C 0.5879(14) 0.7867(8) -0.6100(8) 0.085(3) Uani 1 1 d .
H19A H 0.6093 0.7556 -0.6796 0.102 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'
S S 0.1246 0.1234 '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
N2 Ag1 S3 116.82(14) 2_675 .
N2 Ag1 S1 109.59(14) 2_675 .
S3 Ag1 S1 124.66(6) . .
N2 Ag1 Ag2 140.51(13) 2_675 .
S3 Ag1 Ag2 51.75(4) . .
S1 Ag1 Ag2 104.95(4) . .
N2 Ag1 Ag2 77.88(13) 2_675 2_675
S3 Ag1 Ag2 135.86(5) . 2_675
S1 Ag1 Ag2 80.81(5) . 2_675
Ag2 Ag1 Ag2 89.50(3) . 2_675
N2 Ag1 Ag3 81.75(13) 2_675 .
S3 Ag1 Ag3 79.55(5) . .
S1 Ag1 Ag3 137.13(4) . .
Ag2 Ag1 Ag3 59.73(3) . .
Ag2 Ag1 Ag3 60.76(3) 2_675 .
N2 Ag1 Ag3 133.70(13) 2_675 2_675
S3 Ag1 Ag3 106.56(5) . 2_675
S1 Ag1 Ag3 50.40(5) . 2_675
Ag2 Ag1 Ag3 61.07(2) . 2_675
Ag2 Ag1 Ag3 59.34(3) 2_675 2_675
Ag3 Ag1 Ag3 91.28(3) . 2_675
N1 Ag2 S2 114.87(13) 2_675 .
N1 Ag2 S3 112.10(13) 2_675 .
S2 Ag2 S3 124.07(6) . .
N1 Ag2 Ag1 137.65(13) 2_675 .
S2 Ag2 Ag1 104.12(4) . .
S3 Ag2 Ag1 51.23(5) . .
N1 Ag2 Ag3 78.71(13) 2_675 .
S2 Ag2 Ag3 137.02(5) . .
S3 Ag2 Ag3 80.18(4) . .
Ag1 Ag2 Ag3 61.15(2) . .
N1 Ag2 Ag1 80.59(14) 2_675 2_675
S2 Ag2 Ag1 80.53(5) . 2_675
S3 Ag2 Ag1 136.33(5) . 2_675
Ag1 Ag2 Ag1 90.50(3) . 2_675
Ag3 Ag2 Ag1 60.88(3) . 2_675
N1 Ag2 Ag3 138.61(13) 2_675 2_675
S2 Ag2 Ag3 50.13(5) . 2_675
S3 Ag2 Ag3 105.61(6) . 2_675
Ag1 Ag2 Ag3 60.52(2) . 2_675
Ag3 Ag2 Ag3 91.78(2) . 2_675
Ag1 Ag2 Ag3 60.09(3) 2_675 2_675
N3 Ag3 S2 112.96(14) . 2_675
N3 Ag3 S1 116.93(14) . 2_675
S2 Ag3 S1 122.12(6) 2_675 2_675
N3 Ag3 Ag2 82.04(14) . .
S2 Ag3 Ag2 133.78(5) 2_675 .
S1 Ag3 Ag2 81.30(4) 2_675 .
N3 Ag3 Ag1 80.04(14) . .
S2 Ag3 Ag1 79.93(5) 2_675 .
S1 Ag3 Ag1 135.13(5) 2_675 .
Ag2 Ag3 Ag1 59.12(2) . .
N3 Ag3 Ag1 140.20(14) . 2_675
S2 Ag3 Ag1 102.24(5) 2_675 2_675
S1 Ag3 Ag1 50.79(4) 2_675 2_675
Ag2 Ag3 Ag1 59.776(17) . 2_675
Ag1 Ag3 Ag1 88.72(3) . 2_675
N3 Ag3 Ag2 136.72(14) . 2_675
S2 Ag3 Ag2 50.16(4) 2_675 2_675
S1 Ag3 Ag2 102.90(5) 2_675 2_675
Ag2 Ag3 Ag2 88.22(2) . 2_675
Ag1 Ag3 Ag2 59.15(2) . 2_675
Ag1 Ag3 Ag2 58.41(4) 2_675 2_675
C8 S1 Ag3 102.7(2) . 2_675
C8 S1 Ag1 102.0(2) . .
Ag3 S1 Ag1 78.81(5) 2_675 .
C1 S2 Ag3 102.9(2) . 2_675
C1 S2 Ag2 103.0(2) . .
Ag3 S2 Ag2 79.70(6) 2_675 .
C15 S3 Ag1 105.4(2) . .
C15 S3 Ag2 103.4(2) . .
Ag1 S3 Ag2 77.02(6) . .
C9 S4 C8 90.4(3) . .
C2 S5 C1 90.0(3) . .
C21 S6 C15 89.7(3) . .
C1 N2 C7 111.9(5) . .
C1 N2 Ag1 123.0(4) . 2_675
C7 N2 Ag1 123.9(4) . 2_675
C15 N3 C16 111.9(6) . .
C15 N3 Ag3 123.1(4) . .
C16 N3 Ag3 124.1(4) . .
C8 N1 C14 112.9(5) . .
C8 N1 Ag2 123.8(4) . 2_675
C14 N1 Ag2 122.8(4) . 2_675
N1 C8 S1 127.4(5) . .
N1 C8 S4 112.5(5) . .
S1 C8 S4 120.1(3) . .
N1 C14 C9 115.6(6) . .
N1 C14 C13 125.0(6) . .
C9 C14 C13 119.4(6) . .
N2 C1 S2 127.0(5) . .
N2 C1 S5 113.8(5) . .
S2 C1 S5 119.2(4) . .
C6 C7 C2 120.4(6) . .
C6 C7 N2 124.7(6) . .
C2 C7 N2 114.9(6) . .
C14 C9 C10 122.5(6) . .
C14 C9 S4 108.5(5) . .
C10 C9 S4 129.0(5) . .
N3 C15 S3 127.1(5) . .
N3 C15 S6 114.0(5) . .
S3 C15 S6 118.9(4) . .
C3 C2 C7 121.4(7) . .
C3 C2 S5 129.2(6) . .
C7 C2 S5 109.3(5) . .
C21 C16 N3 115.0(6) . .
C21 C16 C17 119.4(7) . .
N3 C16 C17 125.6(7) . .
C2 C3 C4 117.8(7) . .
C11 C10 C9 115.9(7) . .
C16 C21 C20 122.1(8) . .
C16 C21 S6 109.4(5) . .
C20 C21 S6 128.4(7) . .
C12 C13 C14 118.5(7) . .
C6 C5 C4 121.9(7) . .
C5 C6 C7 117.9(7) . .
C12 C11 C10 122.2(7) . .
C13 C12 C11 121.5(7) . .
C5 C4 C3 120.5(7) . .
C18 C17 C16 117.7(9) . .
C19 C20 C21 117.3(9) . .
C19 C18 C17 121.8(9) . .
C18 C19 C20 121.5(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.297(5) 2_675
Ag1 S3 2.483(2) .
Ag1 S1 2.5054(19) .
Ag1 Ag2 3.1036(14) .
Ag1 Ag2 3.1373(12) 2_675
Ag1 Ag3 3.1677(13) .
Ag1 Ag3 3.1720(13) 2_675
Ag2 N1 2.295(5) 2_675
Ag2 S2 2.4888(19) .
Ag2 S3 2.5014(19) .
Ag2 Ag3 3.1233(14) .
Ag2 Ag1 3.1373(12) 2_675
Ag2 Ag3 3.1889(14) 2_675
Ag3 N3 2.292(5) .
Ag3 S2 2.4877(19) 2_675
Ag3 S1 2.491(2) 2_675
Ag3 Ag1 3.1720(13) 2_675
Ag3 Ag2 3.1889(14) 2_675
S1 C8 1.713(6) .
S1 Ag3 2.491(2) 2_675
S2 C1 1.726(6) .
S2 Ag3 2.4877(19) 2_675
S3 C15 1.724(7) .
S4 C9 1.751(7) .
S4 C8 1.760(6) .
S5 C2 1.737(7) .
S5 C1 1.756(6) .
S6 C21 1.747(8) .
S6 C15 1.746(7) .
N2 C1 1.313(7) .
N2 C7 1.392(7) .
N2 Ag1 2.297(5) 2_675
N3 C15 1.311(8) .
N3 C16 1.391(8) .
N1 C8 1.325(7) .
N1 C14 1.374(8) .
N1 Ag2 2.295(5) 2_675
C14 C9 1.392(8) .
C14 C13 1.399(9) .
C7 C6 1.387(9) .
C7 C2 1.393(9) .
C9 C10 1.402(9) .
C2 C3 1.388(9) .
C16 C21 1.379(10) .
C16 C17 1.397(10) .
C3 C4 1.388(11) .
C10 C11 1.389(10) .
C21 C20 1.389(10) .
C13 C12 1.370(10) .
C5 C6 1.381(9) .
C5 C4 1.384(11) .
C11 C12 1.375(10) .
C17 C18 1.390(11) .
C20 C19 1.374(13) .
C18 C19 1.354(13) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139144928
