#------------------------------------------------------------------------------
#$Date: 2018-09-23 20:49:30 +0300 (Sun, 23 Sep 2018) $
#$Revision: 211131 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/32/4503217.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_4503217
loop_
_publ_author_name
'Yue, Chengyang'
'Jiang, Feilong'
'Xu, Ying'
'Yuan, Daqiang'
'Chen, Lian'
'Yan, Chunfeng'
'Hong, Maochun'
_publ_section_title
;
 The Aggregations and Strong Emissions of d8 and d10
 Metal--8-Hydroxyquinaldine Complexes
;
_journal_coden_ASTM              CGDEFU
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2721
_journal_page_last               2728
_journal_paper_doi               10.1021/cg700785h
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C20 H18 Ag N2 O2, N O3'
_chemical_formula_sum            'C20 H18 Ag N3 O5'
_chemical_formula_weight         488.24
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6380(9)
_cell_length_b                   7.6050(5)
_cell_length_c                   17.2027(13)
_cell_measurement_reflns_used    4031
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0177
_cell_volume                     1915.0(2)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Mercury70 (2x2 bin mode)
;
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13677
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Corp., 2000)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.4000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0391P)²+0.9556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                2038
_reflns_number_total             2191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg700785h-file002.cif
_cod_data_source_block           e:\crystal\yy-18\yy-93\60
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4503217
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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 0.5000 0.09955(4) 0.7500 0.06242(14) Uani 1 2 d S
C8 C 0.68136(19) 0.2072(3) 0.85035(16) 0.0552(6) Uani 1 1 d .
C4 C 0.8054(2) 0.1157(3) 0.76561(17) 0.0559(6) Uani 1 1 d .
C9 C 0.71092(17) 0.1332(3) 0.77908(16) 0.0482(5) Uani 1 1 d .
C1 C 0.67529(19) 0.0186(3) 0.65687(15) 0.0551(6) Uani 1 1 d .
C2 C 0.76893(19) -0.0011(4) 0.64033(17) 0.0629(7) Uani 1 1 d .
H2 H 0.7876 -0.0465 0.5914 0.075 Uiso 1 1 calc R
C3 C 0.8316(2) 0.0439(4) 0.69322(19) 0.0662(8) Uani 1 1 d .
H3 H 0.8946 0.0275 0.6820 0.079 Uiso 1 1 calc R
C7 C 0.7444(2) 0.2594(4) 0.90460(17) 0.0666(7) Uani 1 1 d .
H7 H 0.7243 0.3090 0.9523 0.080 Uiso 1 1 calc R
C10 C 0.6052(2) -0.0311(5) 0.59795(19) 0.0777(9) Uani 1 1 d .
H10A H 0.6352 -0.0867 0.5534 0.116 Uiso 1 1 calc R
H10B H 0.5727 0.0745 0.5806 0.116 Uiso 1 1 calc R
H10C H 0.5616 -0.1136 0.6212 0.116 Uiso 1 1 calc R
C6 C 0.8379(2) 0.2402(4) 0.8904(2) 0.0753(9) Uani 1 1 d .
H6 H 0.8808 0.2768 0.9286 0.090 Uiso 1 1 calc R
C5 C 0.8680(2) 0.1705(5) 0.8229(2) 0.0740(9) Uani 1 1 d .
H5 H 0.9318 0.1582 0.8140 0.089 Uiso 1 1 calc R
N2 N 1.0000 0.0000 0.5000 0.0628(9) Uani 1 2 d S
O4 O 0.9329(4) 0.1181(7) 0.4963(3) 0.096(2) Uani 0.50 1 d P
O2 O 1.0522(5) -0.0025(13) 0.4586(4) 0.117(2) Uani 0.50 1 d P
O3 O 0.9806(5) -0.1089(10) 0.5523(5) 0.108(3) Uani 0.50 1 d P
N1 N 0.64680(15) 0.0829(3) 0.72442(14) 0.0485(5) Uani 1 1 d .
O1 O 0.59068(16) 0.2236(4) 0.86083(15) 0.0813(8) Uani 1 1 d .
H1 H 0.587(2) 0.282(4) 0.8909(18) 0.057(9) Uiso 1 1 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'
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 N1 173.38(10) 4_656 .
N1 Ag1 O1 112.78(8) 4_656 .
N1 Ag1 O1 69.90(8) . .
N1 Ag1 O1 69.90(8) 4_656 4_656
N1 Ag1 O1 112.78(8) . 4_656
O1 Ag1 O1 135.78(13) . 4_656
O1 C8 C7 123.1(3) . .
O1 C8 C9 117.0(3) . .
C7 C8 C9 119.9(3) . .
C9 C4 C5 119.7(3) . .
C9 C4 C3 116.6(3) . .
C5 C4 C3 123.7(3) . .
N1 C9 C4 121.9(3) . .
N1 C9 C8 119.4(2) . .
C4 C9 C8 118.7(3) . .
N1 C1 C2 121.4(3) . .
N1 C1 C10 118.2(2) . .
C2 C1 C10 120.4(3) . .
C3 C2 C1 120.2(3) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
C2 C3 C4 120.8(3) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C8 C7 C6 120.6(3) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C1 C10 H10A 109.5 . .
C1 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C1 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C5 C6 C7 120.7(3) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C6 C5 C4 120.3(3) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
O2 N2 O2 180.0(6) 5_756 .
O2 N2 O3 50.1(5) 5_756 .
O2 N2 O3 129.9(5) . .
O2 N2 O3 129.9(5) 5_756 5_756
O2 N2 O3 50.1(5) . 5_756
O3 N2 O3 180.000(2) . 5_756
O2 N2 O4 121.2(6) 5_756 5_756
O2 N2 O4 58.8(6) . 5_756
O3 N2 O4 71.7(4) . 5_756
O3 N2 O4 108.3(4) 5_756 5_756
O2 N2 O4 58.8(6) 5_756 .
O2 N2 O4 121.2(6) . .
O3 N2 O4 108.3(4) . .
O3 N2 O4 71.7(4) 5_756 .
O4 N2 O4 180.000(2) 5_756 .
O2 O4 N2 48.5(3) 5_756 .
O2 O4 O3 99.9(4) 5_756 5_756
N2 O4 O3 51.8(3) . 5_756
O3 O2 N2 76.0(6) 5_756 .
O3 O2 O4 147.1(9) 5_756 5_756
N2 O2 O4 72.7(6) . 5_756
O2 O3 N2 53.9(5) 5_756 .
O2 O3 O4 109.9(7) 5_756 5_756
N2 O3 O4 56.5(3) . 5_756
C1 N1 C9 118.9(2) . .
C1 N1 Ag1 120.24(19) . .
C9 N1 Ag1 120.78(17) . .
C8 O1 Ag1 112.67(18) . .
C8 O1 H1 104(3) . .
Ag1 O1 H1 141(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.197(2) 4_656
Ag1 N1 2.197(2) .
Ag1 O1 2.508(3) .
Ag1 O1 2.508(3) 4_656
C8 O1 1.345(3) .
C8 C7 1.371(4) .
C8 C9 1.417(4) .
C4 C9 1.409(4) .
C4 C5 1.409(4) .
C4 C3 1.413(4) .
C9 N1 1.383(4) .
C1 N1 1.328(3) .
C1 C2 1.408(4) .
C1 C10 1.491(4) .
C2 C3 1.337(4) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C7 C6 1.399(5) .
C7 H7 0.9500 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C6 C5 1.350(5) .
C6 H6 0.9500 .
C5 H5 0.9500 .
N2 O2 1.045(5) 5_756
N2 O2 1.045(5) .
N2 O3 1.255(6) .
N2 O3 1.255(6) 5_756
N2 O4 1.332(5) 5_756
N2 O4 1.332(5) .
O4 O2 1.194(10) 5_756
O4 O3 1.517(9) 5_756
O2 O3 0.992(9) 5_756
O2 O4 1.194(10) 5_756
O3 O2 0.992(9) 5_756
O3 O4 1.517(9) 5_756
O1 H1 0.69(3) .
