#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:29:33 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179633 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/97/4509706.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_4509706
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         'C24 H17 Ag N2 O4'
_chemical_formula_sum            'C24 H17 Ag N2 O4'
_chemical_formula_weight         505.27
_chemical_name_systematic
; 
 ? 
;
_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                73.67(2)
_cell_angle_beta                 84.83(2)
_cell_angle_gamma                77.49(3)
_cell_formula_units_Z            2
_cell_length_a                   8.904(3)
_cell_length_b                   9.342(3)
_cell_length_c                   13.430(4)
_cell_measurement_reflns_used    4634
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4680
_cell_measurement_theta_min      3.0746
_cell_volume                     1046.1(6)
_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_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8103
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.43
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.1800
_exptl_crystal_size_min          0.1600
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4801
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0447
_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)+(0.0408P)²+1.3066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                3704
_reflns_number_total             4801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg9006839sup1.cif
_cod_data_source_block           4
_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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509706
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 0.86989(3) -0.08246(3) 0.48366(3) 0.06256(14) Uani 1 1 d .
N1 N 0.6659(3) 0.0938(3) 0.4922(3) 0.0510(7) Uani 1 1 d .
N2 N 0.0462(3) 0.7106(3) 0.4950(3) 0.0511(7) Uani 1 1 d .
O1 O 0.8469(3) -0.0124(3) 0.2827(3) 0.0695(8) Uani 1 1 d .
O2 O 1.0488(3) 0.0725(3) 0.3118(2) 0.0584(7) Uani 1 1 d .
O3 O 1.2034(3) 0.2782(3) 0.2462(2) 0.0583(7) Uani 1 1 d D
O4 O 1.4146(3) 0.3353(3) 0.1609(2) 0.0704(8) Uani 1 1 d .
C1 C 1.0732(4) 0.1769(4) 0.0813(3) 0.0447(8) Uani 1 1 d .
C2 C 0.9416(4) 0.1720(4) 0.1464(3) 0.0472(8) Uani 1 1 d .
C3 C 0.8035(4) 0.2715(4) 0.1115(4) 0.0584(10) Uani 1 1 d .
H3 H 0.7153 0.2667 0.1540 0.070 Uiso 1 1 calc R
C4 C 0.7956(5) 0.3756(4) 0.0162(4) 0.0653(11) Uani 1 1 d .
H4 H 0.7036 0.4431 -0.0048 0.078 Uiso 1 1 calc R
C5 C 0.9246(5) 0.3796(5) -0.0481(4) 0.0663(11) Uani 1 1 d .
H5 H 0.9199 0.4489 -0.1133 0.080 Uiso 1 1 calc R
C6 C 1.0613(5) 0.2807(4) -0.0158(3) 0.0560(9) Uani 1 1 d .
H6 H 1.1476 0.2839 -0.0603 0.067 Uiso 1 1 calc R
C7 C 1.2239(4) 0.0693(4) 0.1099(3) 0.0439(7) Uani 1 1 d .
C8 C 1.3439(4) 0.1095(4) 0.1491(3) 0.0447(8) Uani 1 1 d .
C9 C 1.4879(4) 0.0126(5) 0.1608(3) 0.0577(10) Uani 1 1 d .
H9 H 1.5693 0.0415 0.1838 0.069 Uiso 1 1 calc R
C10 C 1.5103(5) -0.1254(5) 0.1385(3) 0.0714(13) Uani 1 1 d .
H10 H 1.6062 -0.1903 0.1477 0.086 Uiso 1 1 calc R
C11 C 1.3927(6) -0.1675(6) 0.1030(4) 0.0796(14) Uani 1 1 d .
H11 H 1.4078 -0.2620 0.0894 0.096 Uiso 1 1 calc R
C12 C 1.2501(5) -0.0698(5) 0.0872(3) 0.0642(11) Uani 1 1 d .
H12 H 1.1712 -0.0982 0.0610 0.077 Uiso 1 1 calc R
C13 C 0.9449(4) 0.0683(4) 0.2535(3) 0.0516(9) Uani 1 1 d .
C14 C 1.3230(4) 0.2514(4) 0.1839(3) 0.0505(8) Uani 1 1 d .
C15 C 0.5979(5) 0.1787(7) 0.4085(4) 0.097(2) Uani 1 1 d .
H15 H 0.6353 0.1590 0.3457 0.117 Uiso 1 1 calc R
C16 C 0.4727(5) 0.2972(7) 0.4065(4) 0.096(2) Uani 1 1 d .
H16 H 0.4312 0.3561 0.3434 0.115 Uiso 1 1 calc R
C17 C 0.4110(4) 0.3276(4) 0.4949(3) 0.0473(8) Uani 1 1 d .
C18 C 0.4785(7) 0.2366(6) 0.5823(4) 0.113(3) Uani 1 1 d .
H18 H 0.4393 0.2498 0.6464 0.136 Uiso 1 1 calc R
C19 C 0.6066(7) 0.1228(5) 0.5777(4) 0.103(2) Uani 1 1 d .
H19 H 0.6523 0.0641 0.6396 0.123 Uiso 1 1 calc R
C20 C 0.1051(7) 0.6797(5) 0.4094(4) 0.110(2) Uani 1 1 d .
H20 H 0.0665 0.7443 0.3469 0.132 Uiso 1 1 calc R
C21 C 0.2218(8) 0.5565(5) 0.4060(4) 0.116(3) Uani 1 1 d .
H21 H 0.2595 0.5405 0.3423 0.139 Uiso 1 1 calc R
C22 C 0.2815(4) 0.4590(4) 0.4951(3) 0.0460(8) Uani 1 1 d .
C23 C 0.2186(6) 0.4910(7) 0.5829(4) 0.101(2) Uani 1 1 d .
H23 H 0.2539 0.4280 0.6468 0.122 Uiso 1 1 calc R
C24 C 0.1018(6) 0.6168(7) 0.5794(4) 0.099(2) Uani 1 1 d .
H24 H 0.0610 0.6347 0.6420 0.119 Uiso 1 1 calc R
H3A H 1.152(7) 0.207(6) 0.270(5) 0.148 Uiso 1 1 d 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'
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'
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 N1 168.59(11) 1_645 .
N2 Ag1 Ag1 88.35(8) 1_645 2_756
N1 Ag1 Ag1 99.92(8) . 2_756
C15 N1 C19 115.6(3) . .
C15 N1 Ag1 120.3(3) . .
C19 N1 Ag1 124.1(3) . .
C24 N2 C20 115.8(4) . .
C24 N2 Ag1 126.0(3) . 1_465
C20 N2 Ag1 118.2(3) . 1_465
C14 O3 H3A 117(5) . .
C6 C1 C2 118.4(3) . .
C6 C1 C7 118.8(3) . .
C2 C1 C7 122.8(3) . .
C1 C2 C3 119.1(4) . .
C1 C2 C13 122.1(3) . .
C3 C2 C13 118.7(3) . .
C4 C3 C2 121.4(4) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C3 C4 C5 119.4(4) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C4 C5 C6 120.0(4) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C1 121.6(4) . .
C5 C6 H6 119.2 . .
C1 C6 H6 119.2 . .
C12 C7 C8 118.6(3) . .
C12 C7 C1 118.5(3) . .
C8 C7 C1 122.6(3) . .
C9 C8 C7 119.8(3) . .
C9 C8 C14 117.8(3) . .
C7 C8 C14 122.4(3) . .
C10 C9 C8 120.3(4) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C11 C10 C9 120.3(4) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C10 C11 C12 120.1(4) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C7 C12 C11 120.8(4) . .
C7 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
O1 C13 O2 123.6(4) . .
O1 C13 C2 120.0(4) . .
O2 C13 C2 116.4(3) . .
O4 C14 O3 120.6(4) . .
O4 C14 C8 122.4(4) . .
O3 C14 C8 116.9(3) . .
N1 C15 C16 124.0(4) . .
N1 C15 H15 118.0 . .
C16 C15 H15 118.0 . .
C17 C16 C15 120.6(4) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C16 C17 C18 115.5(3) . .
C16 C17 C22 121.8(4) . .
C18 C17 C22 122.6(4) . .
C17 C18 C19 120.6(4) . .
C17 C18 H18 119.7 . .
C19 C18 H18 119.7 . .
N1 C19 C18 123.7(5) . .
N1 C19 H19 118.1 . .
C18 C19 H19 118.1 . .
N2 C20 C21 123.9(5) . .
N2 C20 H20 118.1 . .
C21 C20 H20 118.1 . .
C22 C21 C20 120.2(4) . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C23 C22 C21 115.5(3) . .
C23 C22 C17 122.5(4) . .
C21 C22 C17 122.0(4) . .
C22 C23 C24 120.6(4) . .
C22 C23 H23 119.7 . .
C24 C23 H23 119.7 . .
N2 C24 C23 124.1(4) . .
N2 C24 H24 117.9 . .
C23 C24 H24 117.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.188(3) 1_645
Ag1 N1 2.190(3) .
Ag1 Ag1 3.1695(11) 2_756
N1 C15 1.293(6) .
N1 C19 1.294(5) .
N2 C24 1.285(6) .
N2 C20 1.300(6) .
N2 Ag1 2.188(3) 1_465
O1 C13 1.241(4) .
O2 C13 1.278(5) .
O3 C14 1.318(5) .
O3 H3A 0.86(6) .
O4 C14 1.213(4) .
C1 C6 1.386(5) .
C1 C2 1.398(5) .
C1 C7 1.500(5) .
C2 C3 1.399(5) .
C2 C13 1.490(5) .
C3 C4 1.370(6) .
C3 H3 0.9300 .
C4 C5 1.375(7) .
C4 H4 0.9300 .
C5 C6 1.380(6) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C12 1.383(5) .
C7 C8 1.396(5) .
C8 C9 1.394(5) .
C8 C14 1.495(5) .
C9 C10 1.374(6) .
C9 H9 0.9300 .
C10 C11 1.361(7) .
C10 H10 0.9300 .
C11 C12 1.388(6) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C15 C16 1.387(5) .
C15 H15 0.9300 .
C16 C17 1.340(6) .
C16 H16 0.9300 .
C17 C18 1.344(6) .
C17 C22 1.492(4) .
C18 C19 1.391(6) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.382(6) .
C20 H20 0.9300 .
C21 C22 1.355(6) .
C21 H21 0.9300 .
C22 C23 1.342(6) .
C23 C24 1.383(6) .
C23 H23 0.9300 .
C24 H24 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
O3 H3A O2 0.86(6) 1.66(6) 2.518(4) 178(8)
