#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:40:08 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179591 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/56/4505671.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_4505671
loop_
_publ_author_name
'Pigge, F. Christopher'
'Burgard, Michael D.'
'Rath, Nigam P.'
_publ_section_title
;
 1,3,5-Triaroylbenzenes as Ligands:  Synthesis and Characterization
 of Three New Coordination Polymers from the Tritopic Ligand
 1,3,5-Tris(4,4‘,4‘ ‘-tricyanobenzoyl)benzene
 and Ag(I)X (X = OSO2CF3, BF4, or PF6)
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              331
_journal_paper_doi               10.1021/cg025614p
_journal_volume                  3
_journal_year                    2003
_chemical_formula_sum            'C32 H18 Ag F3 N4 O8 S'
_chemical_formula_weight         783.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 113.479(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4002(13)
_cell_length_b                   11.1573(7)
_cell_length_c                   17.4202(13)
_cell_measurement_reflns_used    11697
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.2
_cell_volume                     3101.9(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  'SHELXTL (Sheldrick, 1999)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1999)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25206
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.9539
_exptl_absorpt_correction_T_min  0.8081
_exptl_absorpt_correction_type   emprical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.036(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7324
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0394
_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)+(0.0355P)²+2.4099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                6206
_reflns_number_total             7324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg025614psi20021201_075800.cif
_cod_data_source_block           cmpd4
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'no' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4505671
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'
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 0.10629(2) 0.26823(2) 0.69175(2) 0.05852(10) Uani 1 1 d .
S1 S -0.09379(6) 0.38124(9) 0.68633(6) 0.0519(2) Uani 1 1 d .
O1 O -0.04133(18) 0.3673(3) 0.63933(19) 0.0676(8) Uani 1 1 d .
O2 O -0.0527(3) 0.3696(3) 0.7750(2) 0.0808(10) Uani 1 1 d .
O3 O -0.1724(2) 0.3194(3) 0.6517(2) 0.0794(10) Uani 1 1 d .
O4 O 0.49124(14) 0.58134(18) 0.44344(15) 0.0403(5) Uani 1 1 d .
O5 O 0.60338(18) 1.0021(3) 0.4406(2) 0.0429(5) Uani 1 1 d .
O6 O 0.17966(14) 0.9122(2) 0.37489(19) 0.0498(6) Uani 1 1 d .
O1S O 0.34722(19) 0.4673(3) 0.7672(2) 0.0715(8) Uani 1 1 d .
O2S O 0.4397(3) 0.3744(4) 0.7391(2) 0.0978(13) Uani 1 1 d .
N1 N 0.1889(2) 0.3003(4) 0.6037(2) 0.0647(10) Uani 1 1 d .
N2 N 0.5928(2) 1.5773(3) 0.66007(18) 0.0476(8) Uani 1 1 d .
N3 N 0.1495(2) 1.5678(3) 0.2655(3) 0.0623(10) Uani 1 1 d .
N1S N 0.4136(2) 0.4629(3) 0.7606(2) 0.0550(8) Uani 1 1 d .
C1 C -0.1228(4) 0.5373(4) 0.6731(4) 0.0769(15) Uani 1 1 d .
C2 C 0.2322(2) 0.3495(4) 0.5798(3) 0.0483(9) Uani 1 1 d .
C3 C 0.2847(2) 0.4184(3) 0.5490(2) 0.0388(7) Uani 1 1 d .
C4 C 0.3239(2) 0.3642(3) 0.5022(2) 0.0407(8) Uani 1 1 d .
H4 H 0.3184 0.2812 0.4920 0.049 Uiso 1 1 calc R
C5 C 0.37081(19) 0.4326(2) 0.47070(19) 0.0345(7) Uani 1 1 d .
H5 H 0.3981 0.3962 0.4398 0.041 Uiso 1 1 calc R
C6 C 0.37774(19) 0.5563(3) 0.4849(2) 0.0300(7) Uani 1 1 d .
C7 C 0.3390(2) 0.6096(3) 0.5323(2) 0.0367(7) Uani 1 1 d .
H7 H 0.3445 0.6925 0.5426 0.044 Uiso 1 1 calc R
C8 C 0.2924(2) 0.5409(3) 0.5642(2) 0.0402(7) Uani 1 1 d .
H8 H 0.2661 0.5770 0.5961 0.048 Uiso 1 1 calc R
C9 C 0.43228(18) 0.6279(2) 0.45281(19) 0.0292(6) Uani 1 1 d .
C10 C 0.41557(19) 0.7599(2) 0.43754(19) 0.0282(6) Uani 1 1 d .
C11 C 0.48391(18) 0.8347(2) 0.45310(18) 0.0279(6) Uani 1 1 d .
H11 H 0.5377 0.8018 0.4680 0.033 Uiso 1 1 calc R
C12 C 0.47282(18) 0.9585(2) 0.44660(18) 0.0291(6) Uani 1 1 d .
C13 C 0.39317(18) 1.0067(2) 0.42233(18) 0.0279(6) Uani 1 1 d .
H13 H 0.3862 1.0903 0.4205 0.033 Uiso 1 1 calc R
C14 C 0.32303(19) 0.9318(3) 0.40047(19) 0.0282(7) Uani 1 1 d .
C15 C 0.33538(18) 0.8077(2) 0.40932(19) 0.0284(6) Uani 1 1 d .
H15 H 0.2890 0.7564 0.3961 0.034 Uiso 1 1 calc R
C16 C 0.54831(18) 1.0364(2) 0.46208(19) 0.0305(6) Uani 1 1 d .
C17 C 0.55601(18) 1.1550(2) 0.50548(19) 0.0291(6) Uani 1 1 d .
C18 C 0.6010(2) 1.2465(3) 0.4873(2) 0.0383(7) Uani 1 1 d .
H18 H 0.6234 1.2340 0.4468 0.046 Uiso 1 1 calc R
C19 C 0.6129(2) 1.3552(3) 0.5283(2) 0.0389(7) Uani 1 1 d .
H19 H 0.6422 1.4175 0.5156 0.047 Uiso 1 1 calc R
C20 C 0.5803(2) 1.3706(2) 0.58945(19) 0.0331(7) Uani 1 1 d .
C21 C 0.5370(2) 1.2792(3) 0.6097(2) 0.0368(7) Uani 1 1 d .
H21 H 0.5162 1.2906 0.6514 0.044 Uiso 1 1 calc R
C22 C 0.5250(2) 1.1702(3) 0.5668(2) 0.0342(8) Uani 1 1 d .
H22 H 0.4960 1.1075 0.5795 0.041 Uiso 1 1 calc R
C23 C 0.5884(2) 1.4864(3) 0.6302(2) 0.0383(7) Uani 1 1 d .
C24 C 0.23481(19) 0.9775(3) 0.3734(2) 0.0323(6) Uani 1 1 d .
C25 C 0.21454(18) 1.1058(2) 0.34553(19) 0.0290(6) Uani 1 1 d .
C26 C 0.25246(19) 1.1655(3) 0.29931(19) 0.0327(7) Uani 1 1 d .
H26 H 0.2916 1.1249 0.2841 0.039 Uiso 1 1 calc R
C27 C 0.2330(2) 1.2837(3) 0.2758(2) 0.0366(7) Uani 1 1 d .
H27 H 0.2582 1.3239 0.2444 0.044 Uiso 1 1 calc R
C28 C 0.1750(2) 1.3420(3) 0.2998(2) 0.0351(8) Uani 1 1 d .
C29 C 0.1341(2) 1.2834(3) 0.3425(2) 0.0376(7) Uani 1 1 d .
H29 H 0.0937 1.3237 0.3560 0.045 Uiso 1 1 calc R
C30 C 0.1535(2) 1.1640(3) 0.3654(2) 0.0348(7) Uani 1 1 d .
H30 H 0.1258 1.1228 0.3941 0.042 Uiso 1 1 calc R
C31 C 0.1592(2) 1.4690(3) 0.2803(3) 0.0455(8) Uani 1 1 d .
C1S C 0.4657(3) 0.5716(4) 0.7801(3) 0.0734(13) Uani 1 1 d .
H1S1 H 0.4566 0.6169 0.8233 0.110 Uiso 1 1 calc R
H1S2 H 0.4505 0.6204 0.7301 0.110 Uiso 1 1 calc R
H1S3 H 0.5242 0.5492 0.7997 0.110 Uiso 1 1 calc R
F1 F -0.1755(2) 0.5637(2) 0.7083(2) 0.1033(12) Uani 1 1 d .
F2 F -0.1599(3) 0.5663(4) 0.5928(3) 0.1297(16) Uani 1 1 d .
F3 F -0.0534(3) 0.6054(3) 0.7066(3) 0.1287(15) Uani 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N2 Ag1 N3 159.75(13) 3_435 2_575
N2 Ag1 N1 90.82(13) 3_435 .
N3 Ag1 N1 95.32(13) 2_575 .
O2 S1 O3 113.3(2) . .
O2 S1 O1 116.3(2) . .
O3 S1 O1 114.73(18) . .
O2 S1 C1 102.7(2) . .
O3 S1 C1 103.9(3) . .
O1 S1 C1 103.73(19) . .
C2 N1 Ag1 156.5(4) . .
C23 N2 Ag1 166.3(3) . 3_565
C31 N3 Ag1 159.2(4) . 2_574
O2S N1S O1S 123.7(4) . .
O2S N1S C1S 118.2(4) . .
O1S N1S C1S 118.0(4) . .
F1 C1 F2 107.4(5) . .
F1 C1 F3 109.9(4) . .
F2 C1 F3 107.2(4) . .
F1 C1 S1 111.4(3) . .
F2 C1 S1 111.4(4) . .
F3 C1 S1 109.4(4) . .
N1 C2 C3 176.8(5) . .
C8 C3 C4 120.4(3) . .
C8 C3 C2 118.6(3) . .
C4 C3 C2 121.0(3) . .
C5 C4 C3 119.8(3) . .
C4 C5 C6 119.9(3) . .
C7 C6 C5 119.9(3) . .
C7 C6 C9 121.3(3) . .
C5 C6 C9 118.7(3) . .
C8 C7 C6 120.2(3) . .
C7 C8 C3 119.7(3) . .
O4 C9 C10 120.5(3) . .
O4 C9 C6 120.8(3) . .
C10 C9 C6 118.6(3) . .
C15 C10 C11 120.0(3) . .
C15 C10 C9 122.4(3) . .
C11 C10 C9 117.6(3) . .
C10 C11 C12 120.0(3) . .
C13 C12 C11 119.9(3) . .
C13 C12 C16 121.7(2) . .
C11 C12 C16 118.4(2) . .
C12 C13 C14 120.6(3) . .
C13 C14 C15 118.7(3) . .
C13 C14 C24 123.6(3) . .
C15 C14 C24 117.5(3) . .
C10 C15 C14 120.5(3) . .
O5 C16 C17 120.4(3) . .
O5 C16 C12 119.9(3) . .
C17 C16 C12 119.6(2) . .
C22 C17 C18 120.7(3) . .
C22 C17 C16 120.8(3) . .
C18 C17 C16 118.3(3) . .
C19 C18 C17 120.3(3) . .
C18 C19 C20 118.6(3) . .
C21 C20 C19 121.7(3) . .
C21 C20 C23 118.9(3) . .
C19 C20 C23 119.4(3) . .
C20 C21 C22 118.7(3) . .
C17 C22 C21 119.9(3) . .
N2 C23 C20 178.2(4) . .
O6 C24 C14 120.5(3) . .
O6 C24 C25 119.4(3) . .
C14 C24 C25 120.1(2) . .
C26 C25 C30 120.0(3) . .
C26 C25 C24 122.3(3) . .
C30 C25 C24 117.6(3) . .
C27 C26 C25 120.7(3) . .
C26 C27 C28 118.4(3) . .
C29 C28 C27 121.9(3) . .
C29 C28 C31 119.7(3) . .
C27 C28 C31 118.3(3) . .
C28 C29 C30 119.3(3) . .
C29 C30 C25 119.5(3) . .
N3 C31 C28 177.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.189(3) 3_435
Ag1 N3 2.189(3) 2_575
Ag1 N1 2.510(3) .
S1 O2 1.426(4) .
S1 O3 1.433(3) .
S1 O1 1.457(3) .
S1 C1 1.802(5) .
O4 C9 1.218(4) .
O5 C16 1.221(4) .
O6 C24 1.213(4) .
O1S N1S 1.206(4) .
O2S N1S 1.208(5) .
N1 C2 1.138(5) .
N2 C23 1.129(4) .
N2 Ag1 2.189(3) 3_565
N3 C31 1.129(4) .
N3 Ag1 2.189(3) 2_574
N1S C1S 1.470(6) .
C1 F1 1.324(5) .
C1 F2 1.326(7) .
C1 F3 1.346(7) .
C2 C3 1.450(5) .
C3 C8 1.389(5) .
C3 C4 1.393(5) .
C4 C5 1.381(4) .
C5 C6 1.399(4) .
C6 C7 1.390(5) .
C6 C9 1.508(4) .
C7 C8 1.384(5) .
C9 C10 1.504(4) .
C10 C15 1.388(4) .
C10 C11 1.388(4) .
C11 C12 1.393(4) .
C12 C13 1.386(4) .
C12 C16 1.507(4) .
C13 C14 1.401(4) .
C14 C15 1.400(4) .
C14 C24 1.504(4) .
C16 C17 1.503(4) .
C17 C22 1.385(5) .
C17 C18 1.399(4) .
C18 C19 1.381(4) .
C19 C20 1.401(5) .
C20 C21 1.395(4) .
C20 C23 1.453(4) .
C21 C22 1.399(5) .
C24 C25 1.508(4) .
C25 C26 1.397(4) .
C25 C30 1.402(4) .
C26 C27 1.382(4) .
C27 C28 1.398(5) .
C28 C29 1.382(5) .
C28 C31 1.458(5) .
C29 C30 1.393(4) .
