#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:05:36 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179612 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/76/4507663.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_4507663
loop_
_publ_author_name
'Jin, Feng'
'Zhang, Ying'
'Wang, Hui-Zhen'
'Zhu, Hui-Zhi'
'Yan, Yan'
'Zhang, Jun'
'Wu, Jie-Ying'
'Tian, Yu-Peng'
'Zhou, Hong-Ping'
_publ_section_title
;
 Diverse Structural Ag(I) Supramolecular Complexes Constructed from
 Multidentate Dicyanoisophorone-Based Ligands: Structures and Enhanced
 Luminescence
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1978
_journal_paper_doi               10.1021/cg400025j
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C21 H20 Ag N4 O3'
_chemical_formula_weight         484.28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 95.545(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   25.339(5)
_cell_length_b                   6.221(5)
_cell_length_c                   26.305(5)
_cell_measurement_reflns_used    4138
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.10
_cell_measurement_theta_min      2.35
_cell_volume                     4127(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14005
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_correction_T_min  0.5836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3642
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0292
_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)+(0.0293P)²+3.3802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                2907
_reflns_number_total             3642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400025j_si_005.cif
_cod_data_source_block           jf
_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.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4507663
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.5000 0.0000 0.5000 0.05248(12) Uani 1 2 d S
Ag2 Ag 0.5000 0.31658(6) 0.2500 0.06249(13) Uani 1 2 d SU
O3 O 0.45788(9) 0.3377(4) 0.33747(9) 0.0659(6) Uani 1 1 d .
O4 O 0.51005(10) 0.0771(4) 0.32446(9) 0.0699(6) Uani 1 1 d U
N1 N 0.45530(9) 0.2755(4) 0.52147(8) 0.0447(6) Uani 1 1 d .
O6 O 0.48090(10) 0.1159(4) 0.39823(8) 0.0690(7) Uani 1 1 d .
C4 C 0.41061(10) 0.6055(4) 0.49638(9) 0.0382(6) Uani 1 1 d .
C10 C 0.30530(11) 1.1464(4) 0.32935(10) 0.0397(6) Uani 1 1 d .
C7 C 0.39610(10) 0.7374(4) 0.40669(10) 0.0391(6) Uani 1 1 d .
H7 H 0.4167 0.6230 0.3974 0.047 Uiso 1 1 calc R
C12 C 0.36984(11) 0.9686(4) 0.27499(10) 0.0396(6) Uani 1 1 d .
C8 C 0.37487(10) 0.8794(4) 0.36578(9) 0.0358(6) Uani 1 1 d .
C9 C 0.34056(11) 1.0679(5) 0.37640(10) 0.0420(7) Uani 1 1 d .
H9A H 0.3631 1.1854 0.3895 0.050 Uiso 1 1 calc R
H9B H 0.3182 1.0281 0.4028 0.050 Uiso 1 1 calc R
C3 C 0.40684(11) 0.6536(5) 0.54736(10) 0.0459(7) Uani 1 1 d .
H3 H 0.3909 0.7808 0.5564 0.055 Uiso 1 1 calc R
C6 C 0.38912(11) 0.7537(4) 0.45584(10) 0.0410(7) Uani 1 1 d .
H6 H 0.3689 0.8686 0.4656 0.049 Uiso 1 1 calc R
C13 C 0.38763(11) 0.8388(4) 0.31819(9) 0.0404(6) Uani 1 1 d .
H13 H 0.4090 0.7207 0.3132 0.048 Uiso 1 1 calc R
C11 C 0.33920(11) 1.1692(4) 0.28459(10) 0.0421(7) Uani 1 1 d .
H11A H 0.3164 1.2047 0.2540 0.051 Uiso 1 1 calc R
H11B H 0.3639 1.2872 0.2915 0.051 Uiso 1 1 calc R
C5 C 0.43515(11) 0.4136(5) 0.48562(10) 0.0406(6) Uani 1 1 d .
H5 H 0.4378 0.3789 0.4516 0.049 Uiso 1 1 calc R
N4 N 0.48314(9) 0.1767(4) 0.35394(9) 0.0452(6) Uani 1 1 d .
C2 C 0.42690(13) 0.5112(5) 0.58454(11) 0.0534(8) Uani 1 1 d .
H2 H 0.4242 0.5415 0.6188 0.064 Uiso 1 1 calc R
C16 C 0.38157(11) 0.9139(5) 0.22696(10) 0.0445(7) Uani 1 1 d .
C18 C 0.36348(12) 1.0369(5) 0.18198(12) 0.0529(8) Uani 1 1 d .
C15 C 0.28243(13) 1.3671(5) 0.34062(12) 0.0562(8) Uani 1 1 d .
H15A H 0.3108 1.4682 0.3475 0.084 Uiso 1 1 calc R
H15B H 0.2626 1.3570 0.3698 0.084 Uiso 1 1 calc R
H15C H 0.2595 1.4146 0.3116 0.084 Uiso 1 1 calc R
N2 N 0.43370(14) 0.5669(6) 0.21619(11) 0.0818(10) Uani 1 1 d .
C14 C 0.25988(12) 0.9897(5) 0.31593(13) 0.0578(8) Uani 1 1 d .
H14A H 0.2374 1.0440 0.2873 0.087 Uiso 1 1 calc R
H14B H 0.2396 0.9738 0.3447 0.087 Uiso 1 1 calc R
H14C H 0.2740 0.8526 0.3073 0.087 Uiso 1 1 calc R
N3 N 0.34880(12) 1.1289(5) 0.14645(11) 0.0750(9) Uani 1 1 d .
C17 C 0.41114(14) 0.7234(6) 0.21948(10) 0.0562(8) Uani 1 1 d .
C1 C 0.45080(12) 0.3250(5) 0.57088(10) 0.0499(7) Uani 1 1 d .
H1 H 0.4642 0.2303 0.5963 0.060 Uiso 1 1 calc R
C19 C 0.2714(3) 0.0732(12) 0.5267(3) 0.124(2) Uani 1 1 d D
H19 H 0.2859 -0.0457 0.5443 0.149 Uiso 1 1 calc R
C21 C 0.2709(3) 0.4455(12) 0.5061(4) 0.167(3) Uani 1 1 d D
H21 H 0.2864 0.5805 0.5108 0.200 Uiso 1 1 calc R
C20 C 0.2938(2) 0.2741(15) 0.5341(3) 0.145(3) Uani 1 1 d D
H20 H 0.3235 0.2944 0.5572 0.174 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 N1 180.00(11) . 5_656
N2 Ag2 N2 99.00(19) 2_655 .
N2 Ag2 O4 134.84(9) 2_655 2_655
N2 Ag2 O4 94.78(10) . 2_655
N2 Ag2 O4 94.78(10) 2_655 .
N2 Ag2 O4 134.84(9) . .
O4 Ag2 O4 105.25(12) 2_655 .
N4 O4 Ag2 100.01(18) . .
C5 N1 C1 117.9(2) . .
C5 N1 Ag1 119.93(18) . .
C1 N1 Ag1 121.86(19) . .
C3 C4 C5 117.2(2) . .
C3 C4 C6 120.7(3) . .
C5 C4 C6 122.1(2) . .
C14 C10 C11 110.4(2) . .
C14 C10 C15 109.1(2) . .
C11 C10 C15 108.5(2) . .
C14 C10 C9 110.6(2) . .
C11 C10 C9 108.9(2) . .
C15 C10 C9 109.3(2) . .
C6 C7 C8 126.9(3) . .
C6 C7 H7 116.5 . .
C8 C7 H7 116.5 . .
C16 C12 C13 120.9(3) . .
C16 C12 C11 121.5(2) . .
C13 C12 C11 117.6(2) . .
C13 C8 C7 118.0(2) . .
C13 C8 C9 121.0(2) . .
C7 C8 C9 121.0(2) . .
C8 C9 C10 113.6(2) . .
C8 C9 H9A 108.8 . .
C10 C9 H9A 108.8 . .
C8 C9 H9B 108.8 . .
C10 C9 H9B 108.8 . .
H9A C9 H9B 107.7 . .
C2 C3 C4 119.5(3) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C7 C6 C4 125.7(3) . .
C7 C6 H6 117.2 . .
C4 C6 H6 117.2 . .
C8 C13 C12 123.2(3) . .
C8 C13 H13 118.4 . .
C12 C13 H13 118.4 . .
C12 C11 C10 112.9(2) . .
C12 C11 H11A 109.0 . .
C10 C11 H11A 109.0 . .
C12 C11 H11B 109.0 . .
C10 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
N1 C5 C4 123.8(2) . .
N1 C5 H5 118.1 . .
C4 C5 H5 118.1 . .
O6 N4 O3 120.5(3) . .
O6 N4 O4 120.9(3) . .
O3 N4 O4 118.5(2) . .
C1 C2 C3 119.9(3) . .
C1 C2 H2 120.1 . .
C3 C2 H2 120.1 . .
C12 C16 C17 119.9(3) . .
C12 C16 C18 123.0(3) . .
C17 C16 C18 117.1(2) . .
N3 C18 C16 178.5(4) . .
C10 C15 H15A 109.5 . .
C10 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C10 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 N2 Ag2 150.2(3) . .
C10 C14 H14A 109.5 . .
C10 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C10 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N2 C17 C16 175.8(3) . .
N1 C1 C2 121.7(3) . .
N1 C1 H1 119.2 . .
C2 C1 H1 119.2 . .
C21 C19 C20 118.1(5) 7_556 .
C21 C19 H19 120.9 7_556 .
C20 C19 H19 120.9 . .
C19 C21 C20 123.4(6) 7_556 .
C19 C21 H21 118.3 7_556 .
C20 C21 H21 118.3 . .
C19 C20 C21 118.4(6) . .
C19 C20 H20 120.8 . .
C21 C20 H20 120.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.159(3) .
Ag1 N1 2.159(3) 5_656
Ag2 N2 2.398(3) 2_655
Ag2 N2 2.398(3) .
Ag2 O4 2.455(2) 2_655
Ag2 O4 2.455(2) .
O3 N4 1.244(3) .
O4 N4 1.246(3) .
N1 C5 1.340(3) .
N1 C1 1.351(3) .
O6 N4 1.231(3) .
C4 C3 1.386(4) .
C4 C5 1.388(4) .
C4 C6 1.473(4) .
C10 C14 1.523(4) .
C10 C11 1.530(4) .
C10 C15 1.530(4) .
C10 C9 1.535(4) .
C7 C6 1.326(4) .
C7 C8 1.455(4) .
C7 H7 0.9300 .
C12 C16 1.368(4) .
C12 C13 1.431(4) .
C12 C11 1.504(4) .
C8 C13 1.347(3) .
C8 C9 1.502(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C3 C2 1.380(4) .
C3 H3 0.9300 .
C6 H6 0.9300 .
C13 H13 0.9300 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C5 H5 0.9300 .
C2 C1 1.371(4) .
C2 H2 0.9300 .
C16 C17 1.426(5) .
C16 C18 1.446(4) .
C18 N3 1.128(4) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
N2 C17 1.137(4) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C1 H1 0.9300 .
C19 C21 1.315(8) 7_556
C19 C20 1.378(5) .
C19 H19 0.9300 .
C21 C19 1.315(8) 7_556
C21 C20 1.390(5) .
C21 H21 0.9300 .
C20 H20 0.9300 .
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
N2 Ag2 O4 N4 80.5(2) 2_655
N2 Ag2 O4 N4 -27.3(2) .
O4 Ag2 O4 N4 -140.4(2) 2_655
N1 Ag1 N1 C5 14(100) 5_656
N1 Ag1 N1 C1 -160(100) 5_656
C6 C7 C8 C13 178.3(3) .
C6 C7 C8 C9 -0.6(4) .
C13 C8 C9 C10 23.0(4) .
C7 C8 C9 C10 -158.1(2) .
C14 C10 C9 C8 73.4(3) .
C11 C10 C9 C8 -48.1(3) .
C15 C10 C9 C8 -166.5(2) .
C5 C4 C3 C2 -0.4(4) .
C6 C4 C3 C2 179.5(3) .
C8 C7 C6 C4 179.2(3) .
C3 C4 C6 C7 171.3(3) .
C5 C4 C6 C7 -8.8(4) .
C7 C8 C13 C12 -179.1(3) .
C9 C8 C13 C12 -0.2(4) .
C16 C12 C13 C8 -176.5(3) .
C11 C12 C13 C8 5.1(4) .
C16 C12 C11 C10 148.9(3) .
C13 C12 C11 C10 -32.7(3) .
C14 C10 C11 C12 -68.6(3) .
C15 C10 C11 C12 171.9(2) .
C9 C10 C11 C12 53.0(3) .
C1 N1 C5 C4 0.9(4) .
Ag1 N1 C5 C4 -173.3(2) .
C3 C4 C5 N1 -0.4(4) .
C6 C4 C5 N1 179.7(3) .
Ag2 O4 N4 O6 -174.9(2) .
Ag2 O4 N4 O3 6.1(3) .
C4 C3 C2 C1 0.6(5) .
C13 C12 C16 C17 1.0(4) .
C11 C12 C16 C17 179.4(3) .
C13 C12 C16 C18 178.5(3) .
C11 C12 C16 C18 -3.1(4) .
C12 C16 C18 N3 -120(14) .
C17 C16 C18 N3 57(14) .
N2 Ag2 N2 C17 -39.2(6) 2_655
O4 Ag2 N2 C17 -176.0(6) 2_655
O4 Ag2 N2 C17 66.9(7) .
Ag2 N2 C17 C16 -60(6) .
C12 C16 C17 N2 24(6) .
C18 C16 C17 N2 -154(6) .
C5 N1 C1 C2 -0.6(4) .
Ag1 N1 C1 C2 173.4(2) .
C3 C2 C1 N1 -0.1(5) .
C21 C19 C20 C21 -0.8(12) 7_556
C19 C21 C20 C19 0.9(13) 7_556
