#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:18:11 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179684 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/06/7000656.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_7000656
loop_
_publ_author_name
'Wong, Elizabeth'
'Li, John'
'Seward, Corey'
'Wang, Suning'
_publ_section_title
;
 Cu(i) and Ag(i) complexes of 7-azaindolyl and
 2,2′-dipyridylamino substituted 1,3,5-triazine and benzene: the
 central core impact on structure, solution dynamics and fluorescence
 of the complexes
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1776
_journal_page_last               1785
_journal_paper_doi               10.1039/b814393e
_journal_year                    2009
_chemical_formula_sum            'C56 H44 Ag3 N15 O11'
_chemical_formula_weight         1426.67
_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                90.00
_cell_angle_beta                 112.053(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.138(11)
_cell_length_b                   9.961(4)
_cell_length_c                   19.959(8)
_cell_measurement_temperature    180(2)
_cell_volume                     5369(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      180(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1073
_diffrn_reflns_av_sigmaI/netI    0.1771
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13863
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_T_max  0.8926
_exptl_absorpt_correction_T_min  0.8008
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       thin
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5260
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.2034
_refine_ls_R_factor_gt           0.0806
_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)+(0.1050P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.2342
_reflns_number_gt                2169
_reflns_number_total             5260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814393e.txt
_cod_data_source_block           jli3
_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 2.4.1 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5369(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7000656
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.0000 0.63654(14) 0.2500 0.0540(5) Uani 1 2 d S . .
Ag2 Ag -0.21987(4) 0.37268(9) 0.08629(6) 0.0458(4) Uani 1 1 d . . .
N1 N -0.0239(4) 0.4150(10) 0.1132(6) 0.046(3) Uani 1 1 d . . .
N2 N 0.0310(4) 0.5998(11) 0.1666(6) 0.053(3) Uani 1 1 d . . .
N3 N -0.1215(4) 0.2407(10) 0.2426(6) 0.043(3) Uani 1 1 d . . .
N4 N -0.2110(4) 0.2343(10) 0.1864(6) 0.042(3) Uani 1 1 d . . .
N5 N -0.1561(4) 0.6849(9) 0.1363(6) 0.046(3) Uani 1 1 d . . .
N6 N -0.2389(4) 0.5918(9) 0.0915(5) 0.040(3) Uani 1 1 d . . .
N7 N -0.1699(4) 0.2492(11) -0.0089(7) 0.053(3) Uani 1 1 d . . .
N8 N 0.0000 0.978(2) 0.2500 0.071(6) Uani 1 2 d S . .
O1 O -0.1983(4) 0.2008(9) 0.0177(5) 0.069(3) Uani 1 1 d . . .
O2 O -0.1572(4) 0.1805(9) -0.0497(6) 0.078(3) Uani 1 1 d . . .
O3 O -0.1586(4) 0.3658(10) 0.0021(6) 0.083(3) Uani 1 1 d . . .
O4 O -0.0173(10) 0.870(2) 0.2689(19) 0.127(11) Uani 0.50 1 d P . .
O5 O -0.0206(5) 1.0326(14) 0.1935(7) 0.101(4) Uani 1 1 d . . .
C1 C 0.0713(5) 0.6653(15) 0.1662(8) 0.067(4) Uani 1 1 d . . .
H1A H 0.0819 0.7441 0.1945 0.080 Uiso 1 1 calc R . .
C2 C 0.0973(6) 0.621(2) 0.1259(11) 0.088(6) Uani 1 1 d . . .
H2A H 0.1243 0.6737 0.1252 0.105 Uiso 1 1 calc R . .
C3 C 0.0864(7) 0.507(2) 0.0874(11) 0.087(6) Uani 1 1 d . . .
H3A H 0.1072 0.4718 0.0646 0.105 Uiso 1 1 calc R . .
C4 C 0.0430(6) 0.4433(19) 0.0829(9) 0.069(5) Uani 1 1 d . . .
C5 C 0.0155(6) 0.3290(17) 0.0452(9) 0.074(5) Uani 1 1 d . . .
H5A H 0.0237 0.2733 0.0126 0.089 Uiso 1 1 calc R . .
C6 C -0.0235(6) 0.3147(14) 0.0639(8) 0.063(4) Uani 1 1 d . . .
H6A H -0.0478 0.2461 0.0463 0.076 Uiso 1 1 calc R . .
C7 C 0.0169(6) 0.4923(15) 0.1228(8) 0.056(4) Uani 1 1 d . . .
C8 C -0.2511(6) 0.1667(13) 0.1875(8) 0.055(4) Uani 1 1 d . . .
H8A H -0.2830 0.1932 0.1550 0.066 Uiso 1 1 calc R . .
C9 C -0.2473(7) 0.0588(14) 0.2349(9) 0.068(5) Uani 1 1 d . . .
H9A H -0.2766 0.0137 0.2324 0.082 Uiso 1 1 calc R . .
C10 C -0.2038(7) 0.0177(15) 0.2833(8) 0.066(5) Uani 1 1 d . . .
H10A H -0.2021 -0.0525 0.3163 0.079 Uiso 1 1 calc R . .
C11 C -0.1606(6) 0.0821(11) 0.2837(7) 0.048(4) Uani 1 1 d . . .
C12 C -0.1093(6) 0.0677(13) 0.3192(8) 0.060(4) Uani 1 1 d . . .
H12A H -0.0931 0.0016 0.3545 0.072 Uiso 1 1 calc R . .
C13 C -0.0860(6) 0.1654(12) 0.2945(8) 0.055(4) Uani 1 1 d . . .
H13A H -0.0513 0.1787 0.3106 0.066 Uiso 1 1 calc R . .
C14 C -0.1675(5) 0.1931(11) 0.2350(7) 0.043(3) Uani 1 1 d . . .
C15 C -0.2880(5) 0.6288(12) 0.0626(7) 0.047(3) Uani 1 1 d . . .
H15A H -0.3123 0.5602 0.0459 0.056 Uiso 1 1 calc R . .
C16 C -0.3032(6) 0.7572(15) 0.0569(8) 0.067(4) Uani 1 1 d . . .
H16A H -0.3376 0.7758 0.0414 0.080 Uiso 1 1 calc R . .
C17 C -0.2699(7) 0.8630(13) 0.0730(7) 0.068(5) Uani 1 1 d . . .
H17A H -0.2809 0.9535 0.0644 0.081 Uiso 1 1 calc R . .
C18 C -0.2200(6) 0.8315(12) 0.1021(7) 0.049(4) Uani 1 1 d . . .
C19 C -0.1770(5) 0.9075(12) 0.1218(7) 0.050(4) Uani 1 1 d . . .
H19A H -0.1748 1.0027 0.1214 0.060 Uiso 1 1 calc R . .
C20 C -0.1370(6) 0.8160(13) 0.1428(8) 0.062(4) Uani 1 1 d . . .
H20A H -0.1030 0.8391 0.1586 0.074 Uiso 1 1 calc R . .
C21 C -0.2081(4) 0.6940(11) 0.1099(6) 0.033(3) Uiso 1 1 d . . .
C22 C -0.0619(5) 0.4335(12) 0.1409(7) 0.045(3) Uani 1 1 d . . .
C23 C -0.0729(5) 0.3334(12) 0.1793(7) 0.047(3) Uani 1 1 d . . .
H23A H -0.0538 0.2533 0.1895 0.056 Uiso 1 1 calc R . .
C24 C -0.1113(4) 0.3467(10) 0.2036(7) 0.038(3) Uani 1 1 d . . .
C25 C -0.1378(5) 0.4659(12) 0.1913(7) 0.042(3) Uani 1 1 d . . .
C26 C -0.1271(5) 0.5676(11) 0.1535(7) 0.042(3) Uani 1 1 d . . .
C27 C -0.0886(4) 0.5561(12) 0.1261(7) 0.045(3) Uani 1 1 d . . .
H27A H -0.0812 0.6264 0.0996 0.055 Uiso 1 1 calc R . .
C28 C 0.0718(6) 0.9476(15) 0.4731(9) 0.080(5) Uani 1 1 d . . .
H28A H 0.0847 0.9202 0.5240 0.119 Uiso 1 1 calc R . .
H28B H 0.0502 1.0258 0.4668 0.119 Uiso 1 1 calc R . .
H28C H 0.0994 0.9709 0.4586 0.119 Uiso 1 1 calc R . .
H25A H -0.167(5) 0.475(15) 0.198(8) 0.096 Uiso 1 1 d . . .
O6 O 0.0446(5) 0.8411(11) 0.4300(7) 0.094(4) Uani 1 1 d D . .
H6 H 0.0362 0.8615 0.3861 0.141 Uiso 1 1 calc RD . .
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
_geom_angle_publ_flag
N2 Ag1 N2 160.8(6) . 2 ?
N2 Ag1 O4 82.8(7) . 2 ?
N2 Ag1 O4 116.3(8) 2 2 ?
N2 Ag1 O4 116.3(8) . . ?
N2 Ag1 O4 82.8(7) 2 . ?
O4 Ag1 O4 35.1(12) 2 . ?
N6 Ag2 N4 118.4(3) . . ?
N6 Ag2 O1 146.0(3) . . ?
N4 Ag2 O1 95.6(3) . . ?
N6 Ag2 C25 78.0(4) . . ?
N4 Ag2 C25 76.0(4) . . ?
O1 Ag2 C25 110.1(4) . . ?
C7 N1 C6 105.3(11) . . ?
C7 N1 C22 129.4(11) . . ?
C6 N1 C22 125.1(11) . . ?
C7 N2 C1 115.8(13) . . ?
C7 N2 Ag1 120.8(9) . . ?
C1 N2 Ag1 122.0(10) . . ?
C14 N3 C13 108.7(10) . . ?
C14 N3 C24 126.6(11) . . ?
C13 N3 C24 124.7(11) . . ?
C14 N4 C8 115.0(11) . . ?
C14 N4 Ag2 124.4(8) . . ?
C8 N4 Ag2 118.8(9) . . ?
C20 N5 C21 107.9(10) . . ?
C20 N5 C26 124.6(11) . . ?
C21 N5 C26 127.5(9) . . ?
C21 N6 C15 113.8(10) . . ?
C21 N6 Ag2 127.2(8) . . ?
C15 N6 Ag2 118.2(8) . . ?
O3 N7 O2 122.1(12) . . ?
O3 N7 O1 118.5(12) . . ?
O2 N7 O1 119.1(11) . . ?
O5 N8 O5 126(2) 2 . ?
O5 N8 O4 102.4(17) 2 . ?
O5 N8 O4 122.4(19) . . ?
O5 N8 O4 122.4(19) 2 2 ?
O5 N8 O4 102.4(17) . 2 ?
O4 N8 O4 68(2) . 2 ?
N7 O1 Ag2 109.0(8) . . ?
N8 O4 O4 55.8(12) . 2 ?
N8 O4 Ag1 128.2(17) . . ?
O4 O4 Ag1 72.5(6) 2 . ?
N2 C1 C2 121.6(16) . . ?
C3 C2 C1 123.1(17) . . ?
C2 C3 C4 115.9(17) . . ?
C7 C4 C3 119.2(18) . . ?
C7 C4 C5 105.3(14) . . ?
C3 C4 C5 135.6(18) . . ?
C6 C5 C4 107.8(14) . . ?
C5 C6 N1 110.6(14) . . ?
N2 C7 N1 125.2(13) . . ?
N2 C7 C4 123.9(15) . . ?
N1 C7 C4 110.9(14) . . ?
N4 C8 C9 122.6(14) . . ?
C10 C9 C8 122.2(15) . . ?
C9 C10 C11 117.9(14) . . ?
C12 C11 C10 137.5(13) . . ?
C12 C11 C14 105.8(13) . . ?
C10 C11 C14 116.6(14) . . ?
C13 C12 C11 108.7(13) . . ?
N3 C13 C12 108.8(13) . . ?
N4 C14 N3 126.3(11) . . ?
N4 C14 C11 125.5(13) . . ?
N3 C14 C11 107.9(13) . . ?
C16 C15 N6 123.2(13) . . ?
C15 C16 C17 121.7(14) . . ?
C16 C17 C18 117.2(13) . . ?
C17 C18 C19 133.6(12) . . ?
C17 C18 C21 116.4(13) . . ?
C19 C18 C21 109.9(13) . . ?
C18 C19 C20 106.7(12) . . ?
N5 C20 C19 108.6(13) . . ?
N6 C21 C18 127.4(12) . . ?
N6 C21 N5 125.5(10) . . ?
C18 C21 N5 106.9(11) . . ?
C23 C22 C27 121.3(11) . . ?
C23 C22 N1 120.3(11) . . ?
C27 C22 N1 118.4(11) . . ?
C22 C23 C24 121.2(11) . . ?
C23 C24 C25 119.4(11) . . ?
C23 C24 N3 119.2(10) . . ?
C25 C24 N3 121.3(11) . . ?
C26 C25 C24 120.1(12) . . ?
C26 C25 Ag2 98.4(9) . . ?
C24 C25 Ag2 96.7(8) . . ?
C25 C26 N5 120.5(11) . . ?
C25 C26 C27 121.9(11) . . ?
N5 C26 C27 117.4(11) . . ?
C22 C27 C26 116.0(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N2 2.202(11) . ?
Ag1 N2 2.202(11) 2 ?
Ag1 O4 2.44(2) 2 ?
Ag1 O4 2.44(2) . ?
Ag2 N6 2.264(9) . ?
Ag2 N4 2.360(10) . ?
Ag2 O1 2.418(9) . ?
Ag2 C25 2.684(13) . ?
N1 C7 1.368(16) . ?
N1 C6 1.405(16) . ?
N1 C22 1.424(15) . ?
N2 C7 1.344(17) . ?
N2 C1 1.346(15) . ?
N3 C14 1.375(15) . ?
N3 C13 1.378(16) . ?
N3 C24 1.409(14) . ?
N4 C14 1.339(15) . ?
N4 C8 1.355(15) . ?
N5 C20 1.406(15) . ?
N5 C21 1.407(14) . ?
N5 C26 1.407(14) . ?
N6 C21 1.317(14) . ?
N6 C15 1.376(15) . ?
N7 O3 1.205(12) . ?
N7 O2 1.221(13) . ?
N7 O1 1.238(12) . ?
N8 O5 1.189(14) 2 ?
N8 O5 1.189(14) . ?
N8 O4 1.31(2) . ?
N8 O4 1.31(2) 2 ?
O4 O4 1.47(5) 2 ?
C1 C2 1.37(2) . ?
C2 C3 1.34(2) . ?
C3 C4 1.39(2) . ?
C4 C7 1.38(2) . ?
C4 C5 1.43(2) . ?
C5 C6 1.331(19) . ?
C8 C9 1.410(18) . ?
C9 C10 1.34(2) . ?
C10 C11 1.41(2) . ?
C11 C12 1.401(19) . ?
C11 C14 1.436(16) . ?
C12 C13 1.378(17) . ?
C15 C16 1.344(16) . ?
C16 C17 1.385(19) . ?
C17 C18 1.386(19) . ?
C18 C19 1.389(18) . ?
C18 C21 1.406(15) . ?
C19 C20 1.413(18) . ?
C22 C23 1.368(16) . ?
C22 C27 1.418(16) . ?
C23 C24 1.382(16) . ?
C24 C25 1.388(16) . ?
C25 C26 1.369(16) . ?
C26 C27 1.424(17) . ?
C28 O6 1.407(15) . ?
