#------------------------------------------------------------------------------
#$Date: 2021-05-20 11:06:52 +0300 (Thu, 20 May 2021) $
#$Revision: 265363 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/27/1562705.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_1562705
loop_
_publ_author_name
'Duan, Xian-Ying'
'Yao, Jing'
'Lu, Chang-Sheng'
'Meng, Qing-Jin'
_publ_section_title
;
 A novel polythreading Ag(I) coordination polymer with blue
 photoluminescence
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              197
_journal_page_last               201
_journal_paper_doi               10.1016/j.jssc.2013.01.029
_journal_volume                  200
_journal_year                    2013
_chemical_formula_moiety         '3(C14 H14 Ag N4), C18 H8 Ag O12, 2(H2 O)'
_chemical_formula_sum            'C60 H54 Ag4 N12 O14'
_chemical_formula_weight         1598.63
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                85.115(3)
_cell_angle_beta                 77.177(3)
_cell_angle_gamma                74.563(3)
_cell_formula_units_Z            1
_cell_length_a                   9.9653(15)
_cell_length_b                   10.5546(15)
_cell_length_c                   14.521(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.102
_cell_measurement_theta_min      2.167
_cell_volume                     1434.9(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_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 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  '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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7750
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5496
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0520
_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)+(0.0332P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                4240
_reflns_number_total             5637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-200-197.cif
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_database_code               1562705
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag3 Ag 1.0000 0.5000 0.5000 0.0948(3) Uani 1 2 d SU . .
Ag1 Ag 0.57859(5) 0.79599(4) 0.49501(3) 0.05203(15) Uani 1 1 d . . .
N1 N 0.5209(5) 0.6663(4) 0.7790(2) 0.0374(10) Uani 1 1 d . . .
N2 N 0.5118(5) 0.7478(4) 0.6368(2) 0.0436(11) Uani 1 1 d . . .
N3 N 0.6316(4) 0.8584(4) 0.3555(2) 0.0410(10) Uani 1 1 d . . .
N4 N 0.6246(4) 0.9205(4) 0.2089(2) 0.0336(9) Uani 1 1 d . . .
C1 C 0.5760(7) 0.5910(5) 0.8576(3) 0.0543(15) Uani 1 1 d . . .
H1A H 0.5162 0.5329 0.8855 0.065 Uiso 1 1 calc R . .
H1B H 0.6713 0.5372 0.8343 0.065 Uiso 1 1 calc R . .
C2 C 0.5929(6) 0.6698(5) 0.6902(3) 0.0424(12) Uani 1 1 d . . .
H2 H 0.6870 0.6240 0.6688 0.051 Uiso 1 1 calc R . .
C3 C 0.3824(6) 0.7930(5) 0.6953(3) 0.0456(13) Uani 1 1 d . . .
H3 H 0.3030 0.8491 0.6770 0.055 Uiso 1 1 calc R . .
C4 C 0.3874(6) 0.7440(5) 0.7831(3) 0.0459(13) Uani 1 1 d . . .
H4 H 0.3140 0.7601 0.8362 0.055 Uiso 1 1 calc R . .
C5 C 0.5487(5) 0.9094(5) 0.2955(3) 0.0402(12) Uani 1 1 d . . .
H5 H 0.4499 0.9345 0.3116 0.048 Uiso 1 1 calc R . .
C6 C 0.7671(6) 0.8367(5) 0.3030(3) 0.0420(12) Uani 1 1 d . . .
H6 H 0.8493 0.8001 0.3261 0.050 Uiso 1 1 calc R . .
C7 C 0.7638(5) 0.8763(5) 0.2127(3) 0.0393(12) Uani 1 1 d . . .
H7 H 0.8414 0.8738 0.1630 0.047 Uiso 1 1 calc R . .
C8 C 0.5681(6) 0.9720(5) 0.1244(3) 0.0462(14) Uani 1 1 d . . .
H8A H 0.6211 1.0325 0.0905 0.055 Uiso 1 1 calc R . .
H8B H 0.4696 1.0209 0.1436 0.055 Uiso 1 1 calc R . .
C9 C 0.5760(5) 0.8657(5) 0.0586(3) 0.0365(11) Uani 1 1 d . . .
C10 C 0.4664(5) 0.8055(5) 0.0705(3) 0.0397(12) Uani 1 1 d . . .
H10 H 0.3900 0.8271 0.1214 0.048 Uiso 1 1 calc R . .
C11 C 0.4685(6) 0.7139(5) 0.0081(3) 0.0416(12) Uani 1 1 d . . .
H11 H 0.3939 0.6737 0.0175 0.050 Uiso 1 1 calc R . .
C12 C 0.5799(6) 0.6809(5) -0.0683(3) 0.0407(12) Uani 1 1 d . . .
C13 C 0.6915(5) 0.7402(5) -0.0787(3) 0.0447(13) Uani 1 1 d . . .
H13 H 0.7687 0.7185 -0.1292 0.054 Uiso 1 1 calc R . .
C14 C 0.6890(5) 0.8301(5) -0.0154(3) 0.0415(12) Uani 1 1 d . . .
H14 H 0.7653 0.8677 -0.0229 0.050 Uiso 1 1 calc R . .
O1 O 0.8161(5) 1.3483(4) 0.7207(3) 0.0823(15) Uani 1 1 d . . .
H1 H 0.8422 1.2858 0.7558 0.123 Uiso 1 1 calc R . .
O2 O 0.7733(4) 1.3787(4) 0.5783(3) 0.0684(12) Uani 1 1 d . . .
O3 O 0.8886(4) 1.1744(4) 0.8281(3) 0.0717(13) Uani 1 1 d . . .
O4 O 0.9557(5) 0.9595(5) 0.8351(3) 0.0819(15) Uani 1 1 d . . .
O5 O 0.9464(4) 0.6663(3) 0.6165(3) 0.0541(10) Uani 1 1 d . . .
O6 O 0.8655(4) 0.7306(4) 0.4872(2) 0.0565(9) Uani 1 1 d U . .
C23 C 0.8269(5) 1.1565(5) 0.6345(3) 0.0365(11) Uani 1 1 d . . .
C24 C 0.7982(5) 1.1251(5) 0.5514(3) 0.0413(12) Uani 1 1 d . . .
H24 H 0.7666 1.1926 0.5097 0.050 Uiso 1 1 calc R . .
C25 C 0.8150(5) 0.9973(5) 0.5288(3) 0.0380(11) Uani 1 1 d . . .
H25 H 0.7932 0.9797 0.4730 0.046 Uiso 1 1 calc R . .
C26 C 0.8646(5) 0.8944(4) 0.5889(3) 0.0321(10) Uani 1 1 d . . .
C27 C 0.8924(5) 0.9254(5) 0.6718(3) 0.0373(11) Uani 1 1 d . . .
H27 H 0.9249 0.8568 0.7125 0.045 Uiso 1 1 calc R . .
C28 C 0.8746(5) 1.0538(5) 0.6982(3) 0.0392(12) Uani 1 1 d . . .
C22 C 0.8038(6) 1.3055(6) 0.6431(5) 0.0530(15) Uani 1 1 d . . .
C29 C 0.9110(6) 1.0614(7) 0.7932(4) 0.0536(15) Uani 1 1 d . . .
C30 C 0.8934(5) 0.7531(5) 0.5630(3) 0.0360(11) Uani 1 1 d . . .
Ag2 Ag 0.5000 0.5000 0.5000 0.05201(19) Uani 1 2 d S . .
N5 N 0.8048(4) 0.5180(4) 0.2501(2) 0.0339(9) Uani 1 1 d . . .
N6 N 0.6200(4) 0.5245(4) 0.3647(2) 0.0367(9) Uani 1 1 d . . .
C19 C 0.9763(5) 0.5017(5) 0.0981(3) 0.0369(11) Uani 1 1 d . . .
C20 C 0.9464(5) 0.4052(5) 0.0539(3) 0.0425(12) Uani 1 1 d . . .
H20 H 0.9101 0.3402 0.0901 0.051 Uiso 1 1 calc R . .
C21 C 0.9696(5) 0.4038(5) -0.0428(3) 0.0431(12) Uani 1 1 d . . .
H21 H 0.9483 0.3379 -0.0713 0.052 Uiso 1 1 calc R . .
C18 C 0.9528(5) 0.5038(6) 0.2037(3) 0.0507(15) Uani 1 1 d . . .
H18A H 1.0102 0.4228 0.2263 0.061 Uiso 1 1 calc R . .
H18B H 0.9846 0.5761 0.2209 0.061 Uiso 1 1 calc R . .
C17 C 0.6874(5) 0.5798(5) 0.2146(3) 0.0363(11) Uani 1 1 d . . .
H17 H 0.6864 0.6134 0.1534 0.044 Uiso 1 1 calc R . .
C15 C 0.5741(5) 0.5829(5) 0.2849(3) 0.0386(12) Uani 1 1 d . . .
H15 H 0.4797 0.6187 0.2805 0.046 Uiso 1 1 calc R . .
C16 C 0.7570(5) 0.4873(5) 0.3405(3) 0.0399(12) Uani 1 1 d . . .
H16 H 0.8157 0.4442 0.3812 0.048 Uiso 1 1 calc R . .
O7 O 0.1507(4) 0.8910(4) 0.9591(3) 0.0691(12) Uani 1 1 d . . .
H7A H 0.0764 0.9332 0.9396 0.104 Uiso 1 1 d R . .
H7B H 0.1299 0.8339 1.0008 0.104 Uiso 1 1 d 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'
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'
H H 0.0000 0.0000 '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
O5 Ag3 O5 180.00(13) 2_766 .
O5 Ag3 O6 53.40(11) 2_766 2_766
O5 Ag3 O6 126.60(11) . 2_766
O5 Ag3 O6 126.60(11) 2_766 .
O5 Ag3 O6 53.40(11) . .
O6 Ag3 O6 180.000(1) 2_766 .
N3 Ag1 N2 175.20(16) . .
C2 N1 C4 108.0(4) . .
C2 N1 C1 125.8(5) . .
C4 N1 C1 126.2(4) . .
C2 N2 C3 105.7(4) . .
C2 N2 Ag1 125.3(4) . .
C3 N2 Ag1 128.9(3) . .
C5 N3 C6 105.1(4) . .
C5 N3 Ag1 129.6(3) . .
C6 N3 Ag1 124.7(3) . .
C5 N4 C7 107.7(4) . .
C5 N4 C8 126.3(4) . .
C7 N4 C8 126.0(4) . .
C12 C1 N1 111.0(4) 1_556 .
C12 C1 H1A 109.4 1_556 .
N1 C1 H1A 109.4 . .
C12 C1 H1B 109.4 1_556 .
N1 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
N2 C2 N1 110.4(5) . .
N2 C2 H2 124.8 . .
N1 C2 H2 124.8 . .
C4 C3 N2 109.6(5) . .
C4 C3 H3 125.2 . .
N2 C3 H3 125.2 . .
C3 C4 N1 106.3(5) . .
C3 C4 H4 126.8 . .
N1 C4 H4 126.9 . .
N3 C5 N4 111.3(4) . .
N3 C5 H5 124.4 . .
N4 C5 H5 124.4 . .
C7 C6 N3 109.8(4) . .
C7 C6 H6 125.1 . .
N3 C6 H6 125.1 . .
C6 C7 N4 106.1(4) . .
C6 C7 H7 127.0 . .
N4 C7 H7 127.0 . .
N4 C8 C9 113.1(4) . .
N4 C8 H8A 109.0 . .
C9 C8 H8A 109.0 . .
N4 C8 H8B 109.0 . .
C9 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
C14 C9 C10 118.6(5) . .
C14 C9 C8 121.2(5) . .
C10 C9 C8 120.2(5) . .
C9 C10 C11 120.8(5) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C12 C11 C10 120.8(5) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C11 C12 C13 118.0(5) . .
C11 C12 C1 121.1(5) . 1_554
C13 C12 C1 120.7(5) . 1_554
C14 C13 C12 120.6(5) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C9 C14 C13 121.1(5) . .
C9 C14 H14 119.4 . .
C13 C14 H14 119.4 . .
C22 O1 H1 109.5 . .
C30 O5 Ag3 92.0(3) . .
C30 O6 Ag3 89.7(3) . .
C24 C23 C28 119.1(4) . .
C24 C23 C22 112.6(5) . .
C28 C23 C22 128.4(5) . .
C25 C24 C23 122.0(5) . .
C25 C24 H24 119.0 . .
C23 C24 H24 119.0 . .
C24 C25 C26 120.3(4) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C27 C26 C25 117.8(4) . .
C27 C26 C30 120.6(4) . .
C25 C26 C30 121.5(4) . .
C28 C27 C26 123.7(5) . .
C28 C27 H27 118.2 . .
C26 C27 H27 118.2 . .
C27 C28 C23 117.2(4) . .
C27 C28 C29 113.3(5) . .
C23 C28 C29 129.5(5) . .
O2 C22 O1 122.0(6) . .
O2 C22 C23 119.5(5) . .
O1 C22 C23 118.5(6) . .
O3 C29 O4 122.4(5) . .
O3 C29 C28 118.9(6) . .
O4 C29 C28 118.6(5) . .
O5 C30 O6 123.8(5) . .
O5 C30 C26 118.3(4) . .
O6 C30 C26 117.9(4) . .
N6 Ag2 N6 180.000(1) . 2_666
C17 N5 C16 106.3(4) . .
C17 N5 C18 127.1(4) . .
C16 N5 C18 126.1(4) . .
C16 N6 C15 105.8(4) . .
C16 N6 Ag2 125.2(3) . .
C15 N6 Ag2 129.1(3) . .
C21 C19 C20 118.3(4) 2_765 .
C21 C19 C18 120.3(5) 2_765 .
C20 C19 C18 121.5(5) . .
C21 C20 C19 120.9(5) . .
C21 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C19 C21 C20 120.9(5) 2_765 .
C19 C21 H21 119.6 2_765 .
C20 C21 H21 119.6 . .
N5 C18 C19 112.9(4) . .
N5 C18 H18A 109.0 . .
C19 C18 H18A 109.0 . .
N5 C18 H18B 109.0 . .
C19 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
C15 C17 N5 106.8(4) . .
C15 C17 H17 126.6 . .
N5 C17 H17 126.6 . .
C17 C15 N6 108.9(4) . .
C17 C15 H15 125.5 . .
N6 C15 H15 125.5 . .
N6 C16 N5 112.1(4) . .
N6 C16 H16 123.9 . .
N5 C16 H16 123.9 . .
H7A O7 H7B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag3 O5 2.415(3) 2_766
Ag3 O5 2.415(3) .
Ag3 O6 2.460(4) 2_766
Ag3 O6 2.460(4) .
Ag1 N3 2.074(4) .
Ag1 N2 2.083(4) .
N1 C2 1.332(6) .
N1 C4 1.355(6) .
N1 C1 1.458(5) .
N2 C2 1.322(6) .
N2 C3 1.366(6) .
N3 C5 1.317(6) .
N3 C6 1.366(6) .
N4 C5 1.329(6) .
N4 C7 1.352(6) .
N4 C8 1.466(5) .
C1 C12 1.507(6) 1_556
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2 0.9300 .
C3 C4 1.341(6) .
C3 H3 0.9300 .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.347(6) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.509(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C14 1.367(7) .
C9 C10 1.376(7) .
C10 C11 1.373(6) .
C10 H10 0.9300 .
C11 C12 1.377(7) .
C11 H11 0.9300 .
C12 C13 1.391(7) .
C12 C1 1.507(6) 1_554
C13 C14 1.369(6) .
C13 H13 0.9300 .
C14 H14 0.9300 .
O1 C22 1.291(6) .
O1 H1 0.8200 .
O2 C22 1.207(7) .
O3 C29 1.280(7) .
O4 C29 1.216(7) .
O5 C30 1.236(5) .
O6 C30 1.248(5) .
C23 C24 1.384(6) .
C23 C28 1.416(7) .
C23 C22 1.539(7) .
C24 C25 1.373(6) .
C24 H24 0.9300 .
C25 C26 1.389(6) .
C25 H25 0.9300 .
C26 C27 1.378(6) .
C26 C30 1.505(6) .
C27 C28 1.395(6) .
C27 H27 0.9300 .
C28 C29 1.517(7) .
Ag2 N6 2.096(3) .
Ag2 N6 2.096(3) 2_666
N5 C17 1.365(6) .
N5 C16 1.336(5) .
N5 C18 1.453(6) .
N6 C16 1.292(6) .
N6 C15 1.377(6) .
C19 C21 1.375(7) 2_765
C19 C20 1.376(6) .
C19 C18 1.501(6) .
C20 C21 1.372(7) .
C20 H20 0.9300 .
C21 C19 1.375(7) 2_765
C21 H21 0.9300 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C17 C15 1.338(6) .
C17 H17 0.9300 .
C15 H15 0.9300 .
C16 H16 0.9300 .
O7 H7A 0.8500 .
O7 H7B 0.8500 .
