#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/78/4337800.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_4337800
loop_
_publ_author_name
'Xi, Xiaobing'
'Liu, Yan'
'Cui, Yong'
_publ_section_title
;
 Homochiral silver-based coordination polymers exhibiting
 temperature-dependent photoluminescence behavior.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2352
_journal_page_last               2354
_journal_paper_doi               10.1021/ic4027865
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C29 H25.5 Ag0.5 N4 O4.5'
_chemical_formula_weight         555.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           179
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   18.7958(3)
_cell_length_b                   18.7958(3)
_cell_length_c                   29.6903(8)
_cell_measurement_temperature    123(2)
_cell_volume                     9083.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28020
_diffrn_reflns_theta_full        59.95
_diffrn_reflns_theta_max         59.95
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    3.142
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3444
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4296
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      2.702
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0666
_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)+(0.1381P)²+8.4913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.1838
_reflns_number_gt                4153
_reflns_number_total             4296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4027865_si_004.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P6522
_cod_original_formula_sum        'C29 H25.50 Ag0.50 N4 O4.50'
_cod_database_code               4337800
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+1/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+5/6'
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
Ag1 Ag 0.24223(9) 1.0000 1.0000 0.0458(6) Uani 1 2 d S . .
N1 N 0.2186(5) 0.9660(5) 1.06933(18) 0.040(3) Uani 1 1 d G . .
C1 C 0.2530(5) 0.9220(5) 1.0876(2) 0.043(3) Uani 1 1 d G . .
H1 H 0.2789 0.9021 1.0690 0.052 Uiso 1 1 calc R . .
C2 C 0.2487(5) 0.9077(5) 1.1337(3) 0.037(3) Uani 1 1 d G . .
H2 H 0.2717 0.8782 1.1460 0.045 Uiso 1 1 calc R . .
C3 C 0.2099(5) 0.9374(5) 1.16157(18) 0.034(3) Uani 1 1 d G . .
C4 C 0.1755(5) 0.9814(5) 1.1433(2) 0.039(3) Uani 1 1 d G . .
H4 H 0.1495 1.0012 1.1619 0.047 Uiso 1 1 calc R . .
C5 C 0.1798(5) 0.9957(5) 1.0972(2) 0.041(3) Uani 1 1 d G . .
H5 H 0.1568 1.0251 1.0849 0.049 Uiso 1 1 calc R . .
C12 C 0.1372(8) 0.7389(8) 1.2845(5) 0.035(3) Uani 1 1 d . . .
H12 H 0.1320 0.7012 1.2626 0.041 Uiso 1 1 calc R . .
C6 C 0.2039(6) 0.9216(5) 1.21173(18) 0.034(3) Uani 1 1 d G . .
C7 C 0.2138(6) 0.9816(4) 1.2425(2) 0.036(3) Uani 1 1 d G . .
H7 H 0.2284 1.0340 1.2326 0.044 Uiso 1 1 calc R . .
C8 C 0.2021(6) 0.9631(4) 1.2882(2) 0.036(3) Uani 1 1 d G . .
C9 C 0.1804(5) 0.8847(5) 1.30310(18) 0.033(3) Uani 1 1 d G . .
C10 C 0.1704(5) 0.8247(4) 1.2723(2) 0.031(3) Uani 1 1 d G . .
C11 C 0.1822(5) 0.8432(4) 1.2266(2) 0.034(3) Uani 1 1 d G . .
H11 H 0.1755 0.8030 1.2060 0.041 Uiso 1 1 calc R . .
C13 C 0.2197(10) 1.0341(9) 1.3229(5) 0.045(4) Uani 1 1 d . . .
C14 C 0.2878(12) 1.0456(11) 1.3558(6) 0.061(4) Uani 1 1 d . . .
H14A H 0.2979 1.0885 1.3768 0.091 Uiso 1 1 calc R . .
H14B H 0.3372 1.0603 1.3392 0.091 Uiso 1 1 calc R . .
H14C H 0.2709 0.9953 1.3718 0.091 Uiso 1 1 calc R . .
C15 C 0.1411(11) 1.0130(10) 1.3482(6) 0.053(4) Uani 1 1 d . . .
H15A H 0.1519 1.0562 1.3691 0.079 Uiso 1 1 calc R . .
H15B H 0.1221 0.9623 1.3642 0.079 Uiso 1 1 calc R . .
H15C H 0.0998 1.0073 1.3271 0.079 Uiso 1 1 calc R . .
C16 C 0.2487(14) 1.1164(10) 1.2995(6) 0.063(5) Uani 1 1 d . . .
H16A H 0.2582 1.1575 1.3216 0.094 Uiso 1 1 calc R . .
H16B H 0.2074 1.1115 1.2787 0.094 Uiso 1 1 calc R . .
H16C H 0.2988 1.1320 1.2835 0.094 Uiso 1 1 calc R . .
C17 C 0.0712(5) 0.6279(3) 1.3353(3) 0.034(3) Uani 1 1 d G . .
C18 C 0.0689(5) 0.6052(4) 1.3800(2) 0.034(3) Uani 1 1 d GD . .
C19 C 0.0213(5) 0.5233(5) 1.3926(2) 0.034(3) Uani 1 1 d G . .
C20 C -0.0241(5) 0.4641(3) 1.3604(3) 0.038(3) Uani 1 1 d G . .
C21 C -0.0217(5) 0.4867(4) 1.3156(3) 0.043(3) Uani 1 1 d G . .
C22 C 0.0259(6) 0.5686(5) 1.3030(2) 0.039(3) Uani 1 1 d G . .
H22 H 0.0275 0.5838 1.2731 0.047 Uiso 1 1 calc R . .
C23 C -0.0723(13) 0.4240(11) 1.2799(6) 0.063(5) Uani 1 1 d . . .
H23A H -0.0629 0.4508 1.2512 0.095 Uiso 1 1 calc R . .
H23B H -0.1295 0.3988 1.2874 0.095 Uiso 1 1 calc R . .
H23C H -0.0566 0.3827 1.2784 0.095 Uiso 1 1 calc R . .
C24 C -0.0796(10) 0.3758(10) 1.3748(6) 0.054(4) Uani 1 1 d . . .
H24A H -0.0736 0.3709 1.4065 0.081 Uiso 1 1 calc R . .
H24B H -0.0647 0.3408 1.3587 0.081 Uiso 1 1 calc R . .
H24C H -0.1356 0.3598 1.3682 0.081 Uiso 1 1 calc R . .
C25 C 0.1954(9) 0.7085(10) 1.4135(6) 0.050(4) Uani 1 1 d DU . .
H25A H 0.2153 0.7061 1.3837 0.060 Uiso 0.30(2) 1 calc PR A 1
H25B H 0.2157 0.7657 1.4210 0.060 Uiso 0.30(2) 1 calc PR A 1
H25C H 0.2157 0.6719 1.4052 0.060 Uiso 0.20(2) 1 d PR A 2
H25D H 0.2163 0.7534 1.3921 0.060 Uiso 0.20(2) 1 d PR A 2
C26 C 0.2004(13) 0.6753(13) 1.4919(6) 0.068(5) Uani 1 1 d DU . .
H26A H 0.1513 0.6790 1.4922 0.103 Uiso 0.30(2) 1 calc PR A 1
H26B H 0.2436 0.7221 1.5071 0.103 Uiso 0.30(2) 1 calc PR A 1
H26C H 0.1903 0.6260 1.5071 0.103 Uiso 0.30(2) 1 calc PR A 1
H26D H 0.1833 0.6238 1.4772 0.103 Uiso 0.20(2) 1 d PR A 2
H26E H 0.1565 0.6708 1.5104 0.103 Uiso 0.20(2) 1 d PR A 2
H26F H 0.2476 0.6893 1.5103 0.103 Uiso 0.20(2) 1 d PR A 2
N2 N 0.1147(7) 0.7143(7) 1.3256(4) 0.033(2) Uani 1 1 d . . .
O1 O 0.1659(6) 0.8652(6) 1.3475(3) 0.037(2) Uani 1 1 d . . .
O2 O 0.1071(5) 0.6648(5) 1.4136(3) 0.037(2) Uani 1 1 d D A .
O3 O 0.2249(14) 0.6735(15) 1.4451(9) 0.031(6) Uani 0.30(2) 1 d PDU A 1
O3A O 0.2215(19) 0.7394(18) 1.4581(10) 0.018(9) Uani 0.20(2) 1 d PDU A 2
N3 N 0.4064(11) 1.0000 1.0000 0.060(5) Uiso 1 2 d SD . .
O4 O 0.3428(9) 0.9368(9) 0.9870(5) 0.078(4) Uiso 1 1 d D . .
O5 O 0.4730(18) 1.0000 1.0000 0.125(10) Uiso 1 2 d S . .
O6 O 0.2704(11) 0.541(2) 0.7500 0.132(11) Uiso 1 2 d S . .
N4 N 0.3115(15) 0.5670(16) 0.6441(9) 0.102(7) Uiso 1 1 d . . .
C27 C 0.261(4) 0.589(5) 0.629(2) 0.22(3) Uiso 1 1 d D . .
C28 C 0.202(3) 0.614(3) 0.6066(14) 0.135(12) Uiso 1 1 d D . .
N5 N 0.0000 0.658(2) 0.6667 0.126(13) Uiso 1 2 d SD . .
C30 C 0.125(3) 0.673(3) 0.6090(15) 0.075(11) Uiso 0.50 1 d PD . .
C29 C 0.063(6) 0.672(8) 0.644(4) 0.20(5) Uiso 0.50 1 d PD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N1 Ag1 N1 173.3(5) 8_677 .
C1 N1 C5 120.0 . .
C1 N1 Ag1 117.7(4) . .
C5 N1 Ag1 121.7(4) . .
C2 C1 N1 120.0 . .
C3 C2 C1 120.0 . .
C2 C3 C4 120.0 . .
C2 C3 C6 120.7(6) . .
C4 C3 C6 119.3(6) . .
C3 C4 C5 120.0 . .
C4 C5 N1 120.0 . .
N2 C12 C10 120.9(12) . .
C7 C6 C11 120.0 . .
C7 C6 C3 121.5(6) . .
C11 C6 C3 118.3(5) . .
C6 C7 C8 120.0 . .
C9 C8 C7 120.0 . .
C9 C8 C13 120.9(7) . .
C7 C8 C13 119.0(7) . .
O1 C9 C8 120.5(6) . .
O1 C9 C10 119.5(6) . .
C8 C9 C10 120.0 . .
C11 C10 C9 120.0 . .
C11 C10 C12 116.6(7) . .
C9 C10 C12 122.9(7) . .
C10 C11 C6 120.0 . .
C15 C13 C16 107.2(14) . .
C15 C13 C14 110.8(14) . .
C16 C13 C14 107.2(14) . .
C15 C13 C8 109.6(12) . .
C16 C13 C8 112.1(11) . .
C14 C13 C8 109.9(12) . .
C18 C17 C22 120.0 . .
C18 C17 N2 116.8(7) . .
C22 C17 N2 122.9(7) . .
C19 C18 C17 120.0 . .
C19 C18 O2 119.0(6) . .
C17 C18 O2 120.7(6) . .
C20 C19 C18 120.0 . .
C20 C19 C19 119.8(9) . 12_567
C18 C19 C19 120.2(9) . 12_567
C19 C20 C21 120.0 . .
C19 C20 C24 119.6(9) . .
C21 C20 C24 120.3(9) . .
C22 C21 C20 120.0 . .
C22 C21 C23 118.7(9) . .
C20 C21 C23 121.3(9) . .
C21 C22 C17 120.0 . .
O3 C25 O3A 55.8(18) . .
O3 C25 O2 110.2(15) . .
O3A C25 O2 107.1(18) . .
O3A C26 O3 53.9(18) . .
C12 N2 C17 119.4(11) . .
C18 O2 C25 116.2(11) . .
C25 O3 C26 115(2) . .
C25 O3A C26 114(2) . .
O5 N3 O4 118.7(11) . .
O5 N3 O4 118.7(11) . 8_677
O4 N3 O4 123(2) . 8_677
N4 C27 C28 176(7) . .
C29 N5 C29 149(10) 9_556 .
N5 C29 C30 167(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.135(5) 8_677
Ag1 N1 2.135(5) .
N1 C1 1.3900 .
N1 C5 1.3900 .
C1 C2 1.3900 .
C2 C3 1.3900 .
C3 C4 1.3900 .
C3 C6 1.512(7) .
C4 C5 1.3900 .
C12 N2 1.297(18) .
C12 C10 1.455(14) .
C6 C7 1.3900 .
C6 C11 1.3900 .
C7 C8 1.3900 .
C8 C9 1.3900 .
C8 C13 1.583(16) .
C9 O1 1.359(10) .
C9 C10 1.3900 .
C10 C11 1.3900 .
C13 C15 1.52(2) .
C13 C16 1.53(2) .
C13 C14 1.54(2) .
C17 C18 1.3900 .
C17 C22 1.3900 .
C17 N2 1.436(12) .
C18 C19 1.3900 .
C18 O2 1.399(11) .
C19 C20 1.3900 .
C19 C19 1.508(11) 12_567
C20 C21 1.3900 .
C20 C24 1.514(16) .
C21 C22 1.3900 .
C21 C23 1.516(19) .
C25 O3 1.41(3) .
C25 O3A 1.43(3) .
C25 O2 1.437(17) .
C26 O3A 1.46(3) .
C26 O3 1.47(3) .
N3 O5 1.25(4) .
N3 O4 1.254(17) .
N3 O4 1.254(17) 8_677
N4 C27 1.29(6) .
C27 C28 1.55(4) .
N5 C29 1.28(4) 9_556
N5 C29 1.28(4) .
C30 C29 1.55(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Ag1 N1 C1 153.4(4) 8_677 .
N1 Ag1 N1 C5 -35.2(5) 8_677 .
C5 N1 C1 C2 0.0 . .
Ag1 N1 C1 C2 171.5(6) . .
N1 C1 C2 C3 0.0 . .
C1 C2 C3 C4 0.0 . .
C1 C2 C3 C6 179.4(8) . .
C2 C3 C4 C5 0.0 . .
C6 C3 C4 C5 -179.4(8) . .
C3 C4 C5 N1 0.0 . .
C1 N1 C5 C4 0.0 . .
Ag1 N1 C5 C4 -171.2(6) . .
C2 C3 C6 C7 140.4(6) . .
C4 C3 C6 C7 -40.2(9) . .
C2 C3 C6 C11 -44.1(8) . .
C4 C3 C6 C11 135.3(6) . .
C11 C6 C7 C8 0.0 . .
C3 C6 C7 C8 175.4(8) . .
C6 C7 C8 C9 0.0 . .
C6 C7 C8 C13 175.9(10) . .
C7 C8 C9 O1 -177.6(9) . .
C13 C8 C9 O1 6.6(11) . .
C7 C8 C9 C10 0.0 . .
C13 C8 C9 C10 -175.8(10) . .
O1 C9 C10 C11 177.6(9) . .
C8 C9 C10 C11 0.0 . .
O1 C9 C10 C12 6.2(11) . .
C8 C9 C10 C12 -171.4(10) . .
N2 C12 C10 C11 -171.4(10) . .
N2 C12 C10 C9 0.3(16) . .
C9 C10 C11 C6 0.0 . .
C12 C10 C11 C6 172.0(9) . .
C7 C6 C11 C10 0.0 . .
C3 C6 C11 C10 -175.6(8) . .
C9 C8 C13 C15 -65.4(14) . .
C7 C8 C13 C15 118.7(11) . .
C9 C8 C13 C16 175.7(12) . .
C7 C8 C13 C16 -0.2(17) . .
C9 C8 C13 C14 56.6(14) . .
C7 C8 C13 C14 -119.3(11) . .
C22 C17 C18 C19 0.0 . .
N2 C17 C18 C19 173.6(9) . .
C22 C17 C18 O2 -173.3(9) . .
N2 C17 C18 O2 0.4(9) . .
C17 C18 C19 C20 0.0 . .
O2 C18 C19 C20 173.4(9) . .
C17 C18 C19 C19 177.5(9) . 12_567
O2 C18 C19 C19 -9.1(10) . 12_567
C18 C19 C20 C21 0.0 . .
C19 C19 C20 C21 -177.5(8) 12_567 .
C18 C19 C20 C24 -176.5(11) . .
C19 C19 C20 C24 6.0(11) 12_567 .
C19 C20 C21 C22 0.0 . .
C24 C20 C21 C22 176.4(11) . .
C19 C20 C21 C23 -178.3(13) . .
C24 C20 C21 C23 -1.8(15) . .
C20 C21 C22 C17 0.0 . .
C23 C21 C22 C17 178.3(13) . .
C18 C17 C22 C21 0.0 . .
N2 C17 C22 C21 -173.2(9) . .
C10 C12 N2 C17 170.9(10) . .
C18 C17 N2 C12 162.4(9) . .
C22 C17 N2 C12 -24.2(14) . .
C19 C18 O2 C25 115.6(10) . .
C17 C18 O2 C25 -71.0(11) . .
O3 C25 O2 C18 -97.7(17) . .
O3A C25 O2 C18 -156.8(16) . .
O3A C25 O3 C26 37(2) . .
O2 C25 O3 C26 -61(2) . .
O3A C26 O3 C25 -37(2) . .
O3 C25 O3A C26 -37(2) . .
O2 C25 O3A C26 66(3) . .
O3 C26 O3A C25 36(2) . .
C29 N5 C29 C30 62(52) 9_556 .
