#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/71/7017153.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_7017153
loop_
_publ_author_name
'Constable, Edwin C.'
'Zhang, Guoqi'
'Housecroft, Catherine E.'
'Zampese, Jennifer A.'
_publ_section_title
;
 9-Anthracenyl-substitued pyridyl enones revisited: photoisomerism in
 ligands and silver(i) complexes.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12146
_journal_page_last               12152
_journal_paper_doi               10.1039/c1dt10618j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C44 H30 Ag N2 O2, F6 Sb'
_chemical_formula_sum            'C44 H30 Ag F6 N2 O2 Sb'
_chemical_formula_weight         962.33
_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                 114.900(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.842(3)
_cell_length_b                   7.2479(4)
_cell_length_c                   16.1272(13)
_cell_measurement_reflns_used    19670
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.05
_cell_measurement_theta_min      5.02
_cell_volume                     3694.0(5)
_computing_cell_refinement       'Stoe IPDS'
_computing_data_collection       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS'
_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  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58504
_diffrn_reflns_theta_full        29.50
_diffrn_reflns_theta_max         29.50
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    1.334
_exptl_absorpt_correction_T_max  0.8782
_exptl_absorpt_correction_T_min  0.6175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing 1951)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.302
_refine_diff_density_min         -1.947
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         5091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0573P)²+7.2464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                5022
_reflns_number_total             5091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10618j.txt
_cod_data_source_block           gq175
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7017153
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 0.0000 1.0000 0.5000 0.03751(9) Uani 1 2 d S
N1 N -0.05845(6) 1.1250(3) 0.41774(13) 0.0317(4) Uani 1 1 d .
O1 O -0.18843(5) 1.3651(2) 0.16282(11) 0.0324(3) Uani 1 1 d .
C1 C -0.08833(7) 1.1418(3) 0.44891(14) 0.0310(4) Uani 1 1 d .
H1A H -0.0813 1.1134 0.5111 0.037 Uiso 1 1 calc R
C2 C -0.12917(6) 1.1992(3) 0.39357(14) 0.0277(4) Uani 1 1 d .
H2A H -0.1497 1.2094 0.4178 0.033 Uiso 1 1 calc R
C3 C -0.13985(6) 1.2414(3) 0.30263(14) 0.0237(3) Uani 1 1 d .
C4 C -0.10834(7) 1.2283(4) 0.27168(16) 0.0351(5) Uani 1 1 d .
H4A H -0.1142 1.2589 0.2102 0.042 Uiso 1 1 calc R
C5 C -0.06841(7) 1.1706(4) 0.33062(17) 0.0388(5) Uani 1 1 d .
H5A H -0.0471 1.1629 0.3086 0.047 Uiso 1 1 calc R
C6 C -0.18348(6) 1.3012(3) 0.23656(13) 0.0238(3) Uani 1 1 d .
C7 C -0.21875(6) 1.2744(3) 0.26315(14) 0.0237(3) Uani 1 1 d .
H7A H -0.2132 1.2290 0.3224 0.028 Uiso 1 1 calc R
C8 C -0.25851(6) 1.3138(3) 0.20420(13) 0.0235(3) Uani 1 1 d .
H8A H -0.2620 1.3626 0.1468 0.028 Uiso 1 1 calc R
C9 C -0.29738(6) 1.2905(2) 0.21760(13) 0.0227(3) Uani 1 1 d .
C10 C -0.29938(6) 1.3330(2) 0.30157(13) 0.0231(3) Uani 1 1 d .
C11 C -0.26499(6) 1.4111(3) 0.37842(13) 0.0256(4) Uani 1 1 d .
H11A H -0.2389 1.4332 0.3746 0.031 Uiso 1 1 calc R
C12 C -0.26857(7) 1.4547(3) 0.45698(14) 0.0300(4) Uani 1 1 d .
H12A H -0.2452 1.5076 0.5067 0.036 Uiso 1 1 calc R
C13 C -0.30699(8) 1.4218(3) 0.46518(16) 0.0341(4) Uani 1 1 d .
H13A H -0.3090 1.4500 0.5207 0.041 Uiso 1 1 calc R
C14 C -0.34086(7) 1.3501(3) 0.39364(16) 0.0333(4) Uani 1 1 d .
H14A H -0.3665 1.3286 0.3997 0.040 Uiso 1 1 calc R
C15 C -0.33850(6) 1.3066(3) 0.30967(15) 0.0264(4) Uani 1 1 d .
C16 C -0.37416(7) 1.2446(3) 0.23486(16) 0.0295(4) Uani 1 1 d .
H16A H -0.3998 1.2266 0.2412 0.035 Uiso 1 1 calc R
C17 C -0.37322(6) 1.2085(3) 0.15116(15) 0.0270(4) Uani 1 1 d .
C18 C -0.41058(7) 1.1506(3) 0.07438(17) 0.0344(5) Uani 1 1 d .
H18A H -0.4365 1.1405 0.0803 0.041 Uiso 1 1 calc R
C19 C -0.40952(8) 1.1100(3) -0.00668(17) 0.0397(5) Uani 1 1 d .
H19A H -0.4346 1.0731 -0.0573 0.048 Uiso 1 1 calc R
C20 C -0.37093(8) 1.1226(3) -0.01579(15) 0.0366(5) Uani 1 1 d .
H20A H -0.3702 1.0908 -0.0723 0.044 Uiso 1 1 calc R
C21 C -0.33458(7) 1.1800(3) 0.05559(14) 0.0290(4) Uani 1 1 d .
H21A H -0.3091 1.1875 0.0478 0.035 Uiso 1 1 calc R
C22 C -0.33439(6) 1.2288(2) 0.14174(14) 0.0243(4) Uani 1 1 d .
Sb1 Sb 0.0000 0.72627(4) 0.2500 0.04159(9) Uani 1 2 d S
F1 F 0.01098(10) 0.7383(6) 0.14777(19) 0.1206(15) Uani 1 1 d .
F2 F 0.0157(4) 0.9685(11) 0.2924(7) 0.161(4) Uani 0.50 1 d P
F3 F -0.0512(2) 0.825(2) 0.1874(6) 0.161(6) Uani 0.50 1 d P
F4 F 0.05710(18) 0.6765(13) 0.3260(4) 0.090(3) Uani 0.50 1 d P
F5 F -0.0179(5) 0.4997(12) 0.2205(5) 0.226(9) Uani 0.50 1 d P
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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 '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 180.000(1) . 5_576
C1 N1 C5 118.21(18) . .
C1 N1 Ag1 120.02(15) . .
C5 N1 Ag1 121.38(15) . .
N1 C1 C2 122.3(2) . .
N1 C1 H1A 118.8 . .
C2 C1 H1A 118.8 . .
C3 C2 C1 119.5(2) . .
C3 C2 H2A 120.3 . .
C1 C2 H2A 120.3 . .
C2 C3 C4 117.70(19) . .
C2 C3 C6 123.57(18) . .
C4 C3 C6 118.73(18) . .
C5 C4 C3 119.6(2) . .
C5 C4 H4A 120.2 . .
C3 C4 H4A 120.2 . .
N1 C5 C4 122.6(2) . .
N1 C5 H5A 118.7 . .
C4 C5 H5A 118.7 . .
O1 C6 C7 122.75(17) . .
O1 C6 C3 119.04(18) . .
C7 C6 C3 118.19(17) . .
C8 C7 C6 120.32(18) . .
C8 C7 H7A 119.8 . .
C6 C7 H7A 119.8 . .
C7 C8 C9 127.83(19) . .
C7 C8 H8A 116.1 . .
C9 C8 H8A 116.1 . .
C10 C9 C22 119.81(18) . .
C10 C9 C8 122.32(17) . .
C22 C9 C8 117.84(18) . .
C9 C10 C11 123.61(18) . .
C9 C10 C15 119.21(17) . .
C11 C10 C15 117.09(18) . .
C12 C11 C10 121.81(19) . .
C12 C11 H11A 119.1 . .
C10 C11 H11A 119.1 . .
C11 C12 C13 120.5(2) . .
C11 C12 H12A 119.8 . .
C13 C12 H12A 119.8 . .
C14 C13 C12 120.1(2) . .
C14 C13 H13A 120.0 . .
C12 C13 H13A 120.0 . .
C13 C14 C15 120.9(2) . .
C13 C14 H14A 119.5 . .
C15 C14 H14A 119.5 . .
C16 C15 C14 120.5(2) . .
C16 C15 C10 119.93(19) . .
C14 C15 C10 119.57(19) . .
C17 C16 C15 121.7(2) . .
C17 C16 H16A 119.1 . .
C15 C16 H16A 119.1 . .
C16 C17 C18 120.8(2) . .
C16 C17 C22 119.59(18) . .
C18 C17 C22 119.6(2) . .
C19 C18 C17 120.9(2) . .
C19 C18 H18A 119.5 . .
C17 C18 H18A 119.5 . .
C18 C19 C20 119.9(2) . .
C18 C19 H19A 120.0 . .
C20 C19 H19A 120.0 . .
C21 C20 C19 121.0(2) . .
C21 C20 H20A 119.5 . .
C19 C20 H20A 119.5 . .
C20 C21 C22 121.1(2) . .
C20 C21 H21A 119.5 . .
C22 C21 H21A 119.5 . .
C9 C22 C21 122.94(19) . .
C9 C22 C17 119.69(19) . .
C21 C22 C17 117.35(18) . .
F5 Sb1 F5 40.3(10) . 2
F5 Sb1 F3 133.2(9) . 2
F5 Sb1 F3 93.8(7) 2 2
F5 Sb1 F3 93.8(7) . .
F5 Sb1 F3 133.2(9) 2 .
F3 Sb1 F3 132.9(11) 2 .
F5 Sb1 F1 95.9(4) . 2
F5 Sb1 F1 89.2(4) 2 2
F3 Sb1 F1 90.5(3) 2 2
F3 Sb1 F1 87.3(3) . 2
F5 Sb1 F1 89.2(4) . .
F5 Sb1 F1 95.9(4) 2 .
F3 Sb1 F1 87.3(3) 2 .
F3 Sb1 F1 90.5(3) . .
F1 Sb1 F1 174.6(3) 2 .
F5 Sb1 F2 172.4(7) . .
F5 Sb1 F2 139.6(5) 2 .
F3 Sb1 F2 49.6(6) 2 .
F3 Sb1 F2 84.3(8) . .
F1 Sb1 F2 76.6(4) 2 .
F1 Sb1 F2 98.2(4) . .
F5 Sb1 F2 139.6(5) . 2
F5 Sb1 F2 172.4(7) 2 2
F3 Sb1 F2 84.3(8) 2 2
F3 Sb1 F2 49.6(6) . 2
F1 Sb1 F2 98.2(4) 2 2
F1 Sb1 F2 76.6(4) . 2
F2 Sb1 F2 42.0(6) . 2
F5 Sb1 F4 59.0(6) . 2
F5 Sb1 F4 98.9(7) 2 2
F3 Sb1 F4 167.2(8) 2 2
F3 Sb1 F4 34.7(5) . 2
F1 Sb1 F4 91.8(2) 2 2
F1 Sb1 F4 89.2(2) . 2
F2 Sb1 F4 118.9(5) . 2
F2 Sb1 F4 82.8(5) 2 2
F5 Sb1 F4 98.9(7) . .
F5 Sb1 F4 59.0(6) 2 .
F3 Sb1 F4 34.7(5) 2 .
F3 Sb1 F4 167.2(8) . .
F1 Sb1 F4 89.2(2) 2 .
F1 Sb1 F4 91.8(2) . .
F2 Sb1 F4 82.8(5) . .
F2 Sb1 F4 118.9(5) 2 .
F4 Sb1 F4 157.9(6) 2 .
F2 F2 F3 116.9(11) 2 2
F2 F2 Sb1 69.0(3) 2 .
F3 F2 Sb1 62.0(4) 2 .
F4 F3 F2 140.4(9) 2 2
F4 F3 Sb1 77.4(6) 2 .
F2 F3 Sb1 68.4(5) 2 .
F3 F4 Sb1 67.9(4) 2 .
F5 F5 Sb1 69.8(5) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.1102(17) .
Ag1 N1 2.1102(17) 5_576
N1 C1 1.338(3) .
N1 C5 1.339(3) .
O1 C6 1.219(2) .
C1 C2 1.388(3) .
C1 H1A 0.9500 .
C2 C3 1.387(3) .
C2 H2A 0.9500 .
C3 C4 1.388(3) .
C3 C6 1.507(3) .
C4 C5 1.378(3) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C6 C7 1.475(3) .
C7 C8 1.340(3) .
C7 H7A 0.9500 .
C8 C9 1.468(3) .
C8 H8A 0.9500 .
C9 C10 1.419(3) .
C9 C22 1.425(3) .
C10 C11 1.429(3) .
C10 C15 1.436(3) .
C11 C12 1.362(3) .
C11 H11A 0.9500 .
C12 C13 1.420(3) .
C12 H12A 0.9500 .
C13 C14 1.359(3) .
C13 H13A 0.9500 .
C14 C15 1.426(3) .
C14 H14A 0.9500 .
C15 C16 1.393(3) .
C16 C17 1.389(3) .
C16 H16A 0.9500 .
C17 C18 1.430(3) .
C17 C22 1.431(3) .
C18 C19 1.356(4) .
C18 H18A 0.9500 .
C19 C20 1.416(4) .
C19 H19A 0.9500 .
C20 C21 1.369(3) .
C20 H20A 0.9500 .
C21 C22 1.431(3) .
C21 H21A 0.9500 .
Sb1 F5 1.750(6) .
Sb1 F5 1.750(6) 2
Sb1 F3 1.786(6) 2
Sb1 F3 1.786(6) .
Sb1 F1 1.845(2) 2
Sb1 F1 1.845(2) .
Sb1 F2 1.881(8) .
Sb1 F2 1.881(8) 2
Sb1 F4 1.881(5) 2
Sb1 F4 1.881(5) .
F2 F2 1.35(2) 2
F2 F3 1.541(16) 2
F3 F4 1.098(16) 2
F3 F2 1.541(16) 2
F4 F3 1.098(16) 2
F5 F5 1.21(3) 2
