#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/97/4509704.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509704
loop_
_publ_author_name
'Yin, Pei-Xiu'
'Zhang, Jian'
'Li, Zhao-Ji'
'Qin, Ye-Yan'
'Cheng, Jian-Kai'
'Zhang, Lei'
'Lin, Qi-Pu'
'Yao, Yuan-Gen'
_publ_section_title
;
 Supramolecular Isomerism and Various Chain/Layer Substructures in
 Silver(I) Compounds: Syntheses, Structures, and Luminescent Properties
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4884
_journal_paper_doi               10.1021/cg9006839
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C29 H22 Ag2 N3 O5'
_chemical_formula_sum            'C29 H22 Ag2 N3 O5'
_chemical_formula_weight         708.24
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.390(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.562(10)
_cell_length_b                   18.771(15)
_cell_length_c                   11.794(9)
_cell_measurement_reflns_used    2349
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4333
_cell_measurement_theta_min      2.0985
_cell_volume                     2509(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18538
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.608
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.3600
_exptl_crystal_size_mid          0.3300
_exptl_crystal_size_min          0.2300
_refine_diff_density_max         1.722
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.215
_refine_ls_extinction_coef       0.0041(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5743
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0681
_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)+(0.0906P)²+11.5223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.1895
_reflns_number_gt                4761
_reflns_number_total             5743
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9006839sup1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     'P 21/n'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4509704
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 0.87676(5) 0.03595(3) 0.50189(4) 0.0460(2) Uani 1 1 d .
Ag2 Ag 0.59911(5) 0.01860(3) 0.44880(6) 0.0538(2) Uani 1 1 d .
O1 O 1.0385(4) 0.1222(3) 0.5407(4) 0.0452(11) Uani 1 1 d .
O1W O 0.6464(4) -0.1014(3) 0.5003(5) 0.0549(14) Uani 1 1 d D
H1WA H 0.5875 -0.1263 0.4811 0.082 Uiso 1 1 calc RD
H1WB H 0.7107 -0.1300 0.5077 0.082 Uiso 1 1 d RD
O2 O 1.1594(4) 0.1946(4) 0.4736(5) 0.0595(15) Uani 1 1 d .
O3 O 0.6879(4) 0.1191(3) 0.5023(5) 0.0468(11) Uani 1 1 d .
O4 O 0.5544(4) 0.1858(3) 0.5653(4) 0.0462(11) Uani 1 1 d .
N1 N 0.7906(4) 0.0293(3) 0.3150(4) 0.0328(10) Uani 1 1 d .
N2 N 0.5426(5) 0.0105(3) -0.2886(5) 0.0430(13) Uani 1 1 d .
N3 N 0.9122(5) 0.0159(3) 0.6931(4) 0.0406(12) Uani 1 1 d .
C1 C 0.8562(5) 0.2377(3) 0.4597(5) 0.0279(11) Uani 1 1 d .
C2 C 0.9552(5) 0.2159(3) 0.4136(5) 0.0288(11) Uani 1 1 d .
C3 C 0.9541(5) 0.2286(3) 0.2958(5) 0.0373(13) Uani 1 1 d .
H3 H 1.0207 0.2168 0.2666 0.045 Uiso 1 1 calc R
C4 C 0.8588(6) 0.2577(3) 0.2219(5) 0.0407(14) Uani 1 1 d .
H4 H 0.8598 0.2637 0.1438 0.049 Uiso 1 1 calc R
C5 C 0.7598(6) 0.2781(3) 0.2670(5) 0.0387(14) Uani 1 1 d .
H5 H 0.6942 0.2976 0.2186 0.046 Uiso 1 1 calc R
C6 C 0.7604(5) 0.2690(3) 0.3837(5) 0.0321(12) Uani 1 1 d .
H6 H 0.6954 0.2841 0.4128 0.039 Uiso 1 1 calc R
C7 C 0.8548(4) 0.2370(3) 0.5858(5) 0.0275(10) Uani 1 1 d .
C8 C 0.7574(5) 0.2121(3) 0.6303(5) 0.0295(11) Uani 1 1 d .
C9 C 0.7564(5) 0.2219(3) 0.7485(5) 0.0380(13) Uani 1 1 d .
H9 H 0.6903 0.2083 0.7772 0.046 Uiso 1 1 calc R
C10 C 0.8522(6) 0.2513(4) 0.8223(5) 0.0412(14) Uani 1 1 d .
H10 H 0.8513 0.2556 0.9007 0.049 Uiso 1 1 calc R
C11 C 0.9498(6) 0.2743(3) 0.7803(6) 0.0407(14) Uani 1 1 d .
H11 H 1.0146 0.2940 0.8299 0.049 Uiso 1 1 calc R
C12 C 0.9489(5) 0.2676(3) 0.6629(5) 0.0343(12) Uani 1 1 d .
H12 H 1.0135 0.2840 0.6346 0.041 Uiso 1 1 calc R
C13 C 1.0592(5) 0.1748(3) 0.4840(5) 0.0322(12) Uani 1 1 d .
C14 C 0.6570(5) 0.1700(3) 0.5592(5) 0.0310(11) Uani 1 1 d .
C15 C 0.7532(6) 0.0882(3) 0.2555(5) 0.0380(13) Uani 1 1 d .
H15 H 0.7578 0.1313 0.2950 0.046 Uiso 1 1 calc R
C16 C 0.7078(6) 0.0882(3) 0.1375(5) 0.0378(13) Uani 1 1 d .
H16 H 0.6857 0.1309 0.0991 0.045 Uiso 1 1 calc R
C17 C 0.6952(5) 0.0238(3) 0.0761(5) 0.0319(12) Uani 1 1 d .
C18 C 0.7325(7) -0.0371(3) 0.1396(6) 0.0425(15) Uani 1 1 d .
H18 H 0.7250 -0.0813 0.1033 0.051 Uiso 1 1 calc R
C19 C 0.7810(7) -0.0325(4) 0.2571(6) 0.0443(15) Uani 1 1 d .
H19 H 0.8078 -0.0740 0.2970 0.053 Uiso 1 1 calc R
C20 C 0.5308(7) 0.0690(4) -0.2267(6) 0.0467(16) Uani 1 1 d .
H20 H 0.4873 0.1069 -0.2640 0.056 Uiso 1 1 calc R
C21 C 0.5802(7) 0.0761(3) -0.1093(6) 0.0435(15) Uani 1 1 d .
H21 H 0.5697 0.1179 -0.0703 0.052 Uiso 1 1 calc R
C22 C 0.6451(5) 0.0202(3) -0.0512(5) 0.0324(12) Uani 1 1 d .
C23 C 0.6583(8) -0.0395(4) -0.1159(6) 0.0533(19) Uani 1 1 d .
H23 H 0.7008 -0.0784 -0.0807 0.064 Uiso 1 1 calc R
C24 C 0.6088(8) -0.0419(4) -0.2327(6) 0.056(2) Uani 1 1 d .
H24 H 0.6222 -0.0821 -0.2744 0.067 Uiso 1 1 calc R
C25 C 0.9352(8) 0.0731(4) 0.7620(6) 0.0535(19) Uani 1 1 d .
H25 H 0.9288 0.1179 0.7279 0.064 Uiso 1 1 calc R
C26 C 0.9680(7) 0.0690(4) 0.8809(6) 0.0520(18) Uani 1 1 d .
H26 H 0.9820 0.1106 0.9243 0.062 Uiso 1 1 calc R
C27 C 0.9805(6) 0.0028(4) 0.9364(5) 0.0373(13) Uani 1 1 d .
C28 C 0.9590(8) -0.0564(4) 0.8646(6) 0.057(2) Uani 1 1 d .
H28 H 0.9680 -0.1019 0.8961 0.069 Uiso 1 1 calc R
C29 C 0.9242(8) -0.0477(4) 0.7463(6) 0.056(2) Uani 1 1 d .
H29 H 0.9082 -0.0883 0.7009 0.067 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'
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
N1 Ag1 N3 159.9(2) . .
N1 Ag1 O1 113.37(17) . .
N3 Ag1 O1 86.67(19) . .
N1 Ag1 Ag1 100.94(14) . 3_756
N3 Ag1 Ag1 87.51(15) . 3_756
O1 Ag1 Ag1 68.14(13) . 3_756
N1 Ag1 Ag2 64.01(13) . .
N3 Ag1 Ag2 99.12(16) . .
O1 Ag1 Ag2 144.38(12) . .
Ag1 Ag1 Ag2 146.67(5) 3_756 .
O3 Ag2 N2 131.3(2) . 3_655
O3 Ag2 O1W 132.59(19) . .
N2 Ag2 O1W 94.31(19) 3_655 .
O3 Ag2 Ag2 117.18(13) . 3_656
N2 Ag2 Ag2 77.92(17) 3_655 3_656
O1W Ag2 Ag2 79.87(14) . 3_656
O3 Ag2 Ag1 56.78(13) . .
N2 Ag2 Ag1 135.62(16) 3_655 .
O1W Ag2 Ag1 82.73(12) . .
Ag2 Ag2 Ag1 143.36(5) 3_656 .
C13 O1 Ag1 130.3(4) . .
Ag2 O1W H1WA 109.5 . .
Ag2 O1W H1WB 136.9 . .
H1WA O1W H1WB 108.1 . .
C14 O3 Ag2 130.1(4) . .
C15 N1 C19 117.6(5) . .
C15 N1 Ag1 120.5(4) . .
C19 N1 Ag1 121.8(4) . .
C24 N2 C20 116.3(6) . .
C24 N2 Ag2 118.3(4) . 3_655
C20 N2 Ag2 120.5(5) . 3_655
C25 N3 C29 116.0(6) . .
C25 N3 Ag1 116.8(4) . .
C29 N3 Ag1 126.9(5) . .
C6 C1 C2 117.9(5) . .
C6 C1 C7 118.5(5) . .
C2 C1 C7 123.2(5) . .
C3 C2 C1 118.6(5) . .
C3 C2 C13 118.3(5) . .
C1 C2 C13 123.0(5) . .
C4 C3 C2 122.8(6) . .
C4 C3 H3 118.6 . .
C2 C3 H3 118.6 . .
C3 C4 C5 118.6(6) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
C6 C5 C4 119.8(5) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
C5 C6 C1 122.2(6) . .
C5 C6 H6 118.9 . .
C1 C6 H6 118.9 . .
C12 C7 C8 118.0(5) . .
C12 C7 C1 119.1(5) . .
C8 C7 C1 122.6(5) . .
C9 C8 C7 119.2(5) . .
C9 C8 C14 117.4(5) . .
C7 C8 C14 123.2(5) . .
C10 C9 C8 120.9(6) . .
C10 C9 H9 119.5 . .
C8 C9 H9 119.5 . .
C9 C10 C11 120.4(6) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C12 C11 C10 118.7(5) . .
C12 C11 H11 120.6 . .
C10 C11 H11 120.6 . .
C11 C12 C7 122.6(6) . .
C11 C12 H12 118.7 . .
C7 C12 H12 118.7 . .
O1 C13 O2 124.8(6) . .
O1 C13 C2 118.6(5) . .
O2 C13 C2 116.4(6) . .
O4 C14 O3 126.1(5) . .
O4 C14 C8 118.7(5) . .
O3 C14 C8 115.1(5) . .
N1 C15 C16 123.1(6) . .
N1 C15 H15 118.4 . .
C16 C15 H15 118.4 . .
C15 C16 C17 119.9(6) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C18 C17 C16 116.3(6) . .
C18 C17 C22 121.3(5) . .
C16 C17 C22 122.4(5) . .
C17 C18 C19 120.5(6) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
N1 C19 C18 122.5(6) . .
N1 C19 H19 118.7 . .
C18 C19 H19 118.7 . .
N2 C20 C21 123.6(6) . .
N2 C20 H20 118.2 . .
C21 C20 H20 118.2 . .
C22 C21 C20 119.5(6) . .
C22 C21 H21 120.2 . .
C20 C21 H21 120.2 . .
C23 C22 C21 116.6(6) . .
C23 C22 C17 121.8(5) . .
C21 C22 C17 121.6(5) . .
C22 C23 C24 120.5(7) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
N2 C24 C23 123.4(7) . .
N2 C24 H24 118.3 . .
C23 C24 H24 118.3 . .
N3 C25 C26 123.6(7) . .
N3 C25 H25 118.2 . .
C26 C25 H25 118.2 . .
C25 C26 C27 120.4(7) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C28 C27 C26 115.8(6) . .
C28 C27 C27 122.8(8) . 3_757
C26 C27 C27 121.3(8) . 3_757
C29 C28 C27 120.1(7) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
N3 C29 C28 124.0(7) . .
N3 C29 H29 118.0 . .
C28 C29 H29 118.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.236(5) .
Ag1 N3 2.243(5) .
Ag1 O1 2.448(5) .
Ag1 Ag1 3.161(2) 3_756
Ag1 Ag2 3.164(3) .
Ag2 O3 2.180(5) .
Ag2 N2 2.308(5) 3_655
Ag2 O1W 2.369(5) .
Ag2 Ag2 2.880(2) 3_656
O1 C13 1.242(8) .
O1W H1WA 0.8200 .
O1W H1WB 0.9066 .
O2 C13 1.246(7) .
O3 C14 1.259(7) .
O4 C14 1.240(7) .
N1 C15 1.336(8) .
N1 C19 1.340(8) .
N2 C24 1.338(9) .
N2 C20 1.340(9) .
N2 Ag2 2.308(5) 3_655
N3 C25 1.341(9) .
N3 C29 1.343(9) .
C1 C6 1.408(8) .
C1 C2 1.421(8) .
C1 C7 1.491(8) .
C2 C3 1.407(8) .
C2 C13 1.528(8) .
C3 C4 1.375(9) .
C3 H3 0.9300 .
C4 C5 1.407(10) .
C4 H4 0.9300 .
C5 C6 1.386(9) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C12 1.396(8) .
C7 C8 1.412(8) .
C8 C9 1.408(8) .
C8 C14 1.514(8) .
C9 C10 1.382(9) .
C9 H9 0.9300 .
C10 C11 1.388(10) .
C10 H10 0.9300 .
C11 C12 1.388(9) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C15 C16 1.387(8) .
C15 H15 0.9300 .
C16 C17 1.402(8) .
C16 H16 0.9300 .
C17 C18 1.388(8) .
C17 C22 1.500(8) .
C18 C19 1.392(9) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.396(9) .
C20 H20 0.9300 .
C21 C22 1.389(8) .
C21 H21 0.9300 .
C22 C23 1.381(9) .
C23 C24 1.384(10) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.380(9) .
C25 H25 0.9300 .
C26 C27 1.399(10) .
C26 H26 0.9300 .
C27 C28 1.389(10) .
C27 C27 1.482(12) 3_757
C28 C29 1.383(10) .
C28 H28 0.9300 .
C29 H29 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O4 0.82 1.97 2.790(7) 179.8 3_656
O1W H1WB O2 0.91 1.91 2.814(8) 176.5 3_756
