#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:40:08 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179591 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/56/4505673.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_4505673
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            'C36 H27 Ag F6 N3 O5 P'
_chemical_formula_weight         834.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 103.267(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1274(2)
_cell_length_b                   15.7754(6)
_cell_length_c                   14.0542(5)
_cell_measurement_reflns_used    5713
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      29.31
_cell_measurement_theta_min      2.58
_cell_volume                     1753.84(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker-SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'Bruker-SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'Bruker-SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'Bruker-SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16791
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.9334
_exptl_absorpt_correction_T_min  0.8177
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.055
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.27(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7629
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0700
_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)+(0.0751P)²+5.1061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1703
_refine_ls_wR_factor_ref         0.1988
_reflns_number_gt                5225
_reflns_number_total             7629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg025614psi20021201_075800.cif
_cod_data_source_block           cmpd6
_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      P2~1~
_cod_database_code               4505673
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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_group
Ag1 Ag 0.4519(4) 0.99269(11) -0.49885(11) 0.0650(6) Uani 0.50 1 d P 1
Ag1' Ag 0.5483(4) 0.96827(13) -0.50177(12) 0.0680(7) Uani 0.50 1 d P 2
P1 P 0.10187(15) 0.7308(2) 0.04822(9) 0.0326(3) Uani 1 1 d . .
F1 F 0.1593(7) 0.8017(4) -0.0189(5) 0.0523(16) Uani 1 1 d . .
F2 F 0.1537(7) 0.6586(4) -0.0186(4) 0.0507(16) Uani 1 1 d . .
F3 F 0.0464(7) 0.8028(4) 0.1153(4) 0.0542(17) Uani 1 1 d . .
F4 F 0.0464(7) 0.6600(4) 0.1160(4) 0.0499(16) Uani 1 1 d . .
F5 F -0.0840(3) 0.7286(5) -0.0203(2) 0.0375(7) Uani 1 1 d . .
F6 F 0.2886(4) 0.7302(6) 0.1167(3) 0.0693(13) Uani 1 1 d . .
N1 N 0.5557(14) 0.9547(6) -0.3446(6) 0.057(3) Uani 1 1 d . .
N2 N 0.5674(13) 0.5097(6) -0.3438(6) 0.056(3) Uani 1 1 d . .
N3 N -0.1920(19) 0.5552(11) 0.4836(9) 0.143(7) Uani 1 1 d . .
O1 O 0.7689(11) 0.9470(5) 0.2052(5) 0.053(2) Uani 1 1 d . .
O2 O 0.7702(10) 0.5117(5) 0.2020(5) 0.056(2) Uani 1 1 d . .
O3 O 0.6029(10) 0.7939(5) 0.4803(4) 0.081(2) Uani 1 1 d . .
O5 O 0.2105(5) 0.7317(6) 0.7488(3) 0.0501(10) Uani 1 1 d . .
O4 O 0.247(2) 0.9033(11) -0.4967(9) 0.192(7) Uani 1 1 d . .
C1 C 0.5820(14) 0.9414(7) -0.2584(8) 0.047(3) Uani 1 1 d . .
C2 C 0.6150(13) 0.9276(6) -0.1591(7) 0.040(2) Uani 1 1 d . .
C3 C 0.5120(12) 0.8675(6) -0.1203(6) 0.034(2) Uani 1 1 d . .
H3B H 0.4233 0.8371 -0.1623 0.041 Uiso 1 1 calc R .
C4 C 0.5474(11) 0.8560(6) -0.0206(6) 0.033(2) Uani 1 1 d . .
H4A H 0.4826 0.8164 0.0064 0.039 Uiso 1 1 calc R .
C5 C 0.6714(10) 0.8994(6) 0.0394(6) 0.0286(19) Uani 1 1 d . .
C6 C 0.7676(11) 0.9571(6) 0.0034(6) 0.034(2) Uani 1 1 d . .
H6A H 0.8560 0.9862 0.0472 0.040 Uiso 1 1 calc R .
C7 C 0.7371(10) 0.9739(6) -0.0982(5) 0.0306(19) Uani 1 1 d . .
H7A H 0.7995 1.0160 -0.1231 0.037 Uiso 1 1 calc R .
C8 C 0.7139(11) 0.8913(6) 0.1493(7) 0.035(2) Uani 1 1 d . .
C9 C 0.6813(11) 0.8057(6) 0.1912(6) 0.037(2) Uani 1 1 d . .
C10 C 0.6965(6) 0.7336(8) 0.1471(3) 0.0291(10) Uani 1 1 d . .
H10A H 0.7279 0.7335 0.0861 0.035 Uiso 1 1 calc R .
C11 C 0.6648(8) 0.6538(6) 0.1924(6) 0.0276(19) Uani 1 1 d . .
C12 C 0.6216(12) 0.6538(7) 0.2765(6) 0.043(2) Uani 1 1 d . .
H12A H 0.6108 0.6013 0.3075 0.051 Uiso 1 1 calc R .
C13 C 0.5906(6) 0.7302(9) 0.3224(3) 0.0382(11) Uani 1 1 d . .
C14 C 0.6199(11) 0.8063(7) 0.2818(6) 0.037(2) Uani 1 1 d . .
H14A H 0.6009 0.8583 0.3116 0.045 Uiso 1 1 calc R .
C15 C 0.7061(13) 0.5731(6) 0.1501(6) 0.037(2) Uani 1 1 d . .
C16 C 0.6800(11) 0.5599(6) 0.0421(6) 0.0291(19) Uani 1 1 d . .
C17 C 0.5498(11) 0.6070(6) -0.0230(7) 0.033(2) Uani 1 1 d . .
H17A H 0.4835 0.6470 0.0023 0.040 Uiso 1 1 calc R .
C18 C 0.5214(12) 0.5935(7) -0.1236(7) 0.039(2) Uani 1 1 d . .
H18A H 0.4370 0.6251 -0.1673 0.047 Uiso 1 1 calc R .
C19 C 0.6124(10) 0.5365(6) -0.1579(6) 0.030(2) Uani 1 1 d . .
C20 C 0.7432(11) 0.4889(7) -0.0945(7) 0.040(2) Uani 1 1 d . .
H20A H 0.8108 0.4511 -0.1219 0.048 Uiso 1 1 calc R .
C21 C 0.7713(10) 0.4969(7) 0.0026(6) 0.033(2) Uani 1 1 d . .
H21A H 0.8505 0.4613 0.0445 0.040 Uiso 1 1 calc R .
C22 C 0.5851(13) 0.5221(6) -0.2653(6) 0.040(2) Uani 1 1 d . .
C23 C 0.5321(8) 0.7253(11) 0.4164(4) 0.0534(19) Uani 1 1 d . .
C24 C 0.3827(6) 0.6943(3) 0.4279(3) 0.0383(15) Uani 1 1 d G .
C25 C 0.2617(7) 0.6651(4) 0.3480(3) 0.0454(17) Uani 1 1 d G .
H25A H 0.2770 0.6734 0.2837 0.054 Uiso 1 1 calc R .
C26 C 0.1184(8) 0.6237(5) 0.3623(4) 0.124(7) Uani 1 1 d G .
H26A H 0.0357 0.6038 0.3078 0.148 Uiso 1 1 calc R .
C27 C 0.0960(8) 0.6115(6) 0.4565(5) 0.215(16) Uani 1 1 d G .
C28 C 0.2169(9) 0.6407(5) 0.5364(3) 0.062(2) Uani 1 1 d G .
H28A H 0.2016 0.6324 0.6007 0.075 Uiso 1 1 calc R .
C29 C 0.3603(7) 0.6821(4) 0.5221(3) 0.054(2) Uani 1 1 d G .
H29A H 0.4430 0.7021 0.5766 0.065 Uiso 1 1 calc R .
C30 C -0.041(2) 0.5822(10) 0.4792(10) 0.105(6) Uani 1 1 d . .
C31 C 0.1086(15) 0.8625(9) -0.5480(5) 0.076(4) Uani 1 1 d . .
C32 C 0.1157(16) 0.8518(12) -0.6484(8) 0.111(6) Uani 1 1 d . .
H32A H 0.2303 0.8350 -0.6518 0.166 Uiso 1 1 calc R .
H32B H 0.0862 0.9053 -0.6835 0.166 Uiso 1 1 calc R .
H32C H 0.0355 0.8077 -0.6784 0.166 Uiso 1 1 calc R .
C33 C -0.078(4) 0.8836(18) -0.5291(11) 0.25(2) Uani 1 1 d . .
H33A H -0.0701 0.8880 -0.4586 0.373 Uiso 1 1 calc R .
H33B H -0.1565 0.8381 -0.5565 0.373 Uiso 1 1 calc R .
H33C H -0.1185 0.9374 -0.5607 0.373 Uiso 1 1 calc R .
C34 C 0.0619(8) 0.7297(9) 0.7514(4) 0.0434(13) Uani 1 1 d . .
C35 C -0.0265(15) 0.6478(8) 0.7533(8) 0.061(3) Uani 1 1 d . .
H35A H 0.0521 0.6011 0.7512 0.091 Uiso 1 1 calc R .
H35B H -0.1222 0.6442 0.6965 0.091 Uiso 1 1 calc R .
H35C H -0.0677 0.6439 0.8134 0.091 Uiso 1 1 calc R .
C36 C -0.0385(18) 0.8089(9) 0.7521(9) 0.074(4) Uani 1 1 d . .
H36A H 0.0344 0.8583 0.7515 0.111 Uiso 1 1 calc R .
H36B H -0.0834 0.8102 0.8111 0.111 Uiso 1 1 calc R .
H36C H -0.1323 0.8101 0.6941 0.111 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O4 Ag1 N2 102.3(4) . 2_654
O4 Ag1 N1 86.1(4) . .
N2 Ag1 N1 159.9(5) 2_654 .
O4 Ag1 N3 64.7(7) . 2
N2 Ag1 N3 100.4(4) 2_654 2
N1 Ag1 N3 99.8(4) . 2
N1 Ag1' N2 154.3(5) . 2_654
F2 P1 F5 88.3(3) . .
F2 P1 F4 90.1(4) . .
F5 P1 F4 89.3(3) . .
F2 P1 F6 90.4(3) . .
F5 P1 F6 178.4(5) . .
F4 P1 F6 89.8(4) . .
F2 P1 F1 89.95(19) . .
F5 P1 F1 91.3(3) . .
F4 P1 F1 179.4(3) . .
F6 P1 F1 89.7(4) . .
F2 P1 F3 179.0(3) . .
F5 P1 F3 90.9(3) . .
F4 P1 F3 89.36(19) . .
F6 P1 F3 90.4(3) . .
F1 P1 F3 90.6(4) . .
C1 N1 Ag1' 170.3(9) . .
C1 N1 Ag1 166.7(8) . .
Ag1' N1 Ag1 22.98(9) . .
C22 N2 Ag1 175.3(9) . 2_644
C22 N2 Ag1' 161.7(9) . 2_644
Ag1 N2 Ag1' 22.82(10) 2_644 2_644
C30 N3 Ag1 174.0(15) . 2_545
C31 O4 Ag1 147.4(10) . .
N1 C1 C2 178.7(12) . .
C7 C2 C1 119.7(9) . .
C7 C2 C3 120.9(9) . .
C1 C2 C3 119.3(10) . .
C4 C3 C2 117.7(9) . .
C5 C4 C3 121.5(9) . .
C4 C5 C6 121.1(8) . .
C4 C5 C8 124.2(8) . .
C6 C5 C8 114.7(8) . .
C5 C6 C7 120.9(8) . .
C2 C7 C6 117.8(8) . .
O1 C8 C5 125.1(9) . .
O1 C8 C9 118.0(9) . .
C5 C8 C9 116.9(8) . .
C10 C9 C14 120.1(9) . .
C10 C9 C8 122.8(8) . .
C14 C9 C8 116.9(8) . .
C9 C10 C11 119.7(4) . .
C12 C11 C10 120.3(9) . .
C12 C11 C15 119.8(9) . .
C10 C11 C15 119.3(7) . .
C11 C12 C13 121.7(10) . .
C14 C13 C12 119.2(4) . .
C14 C13 C23 121.9(12) . .
C12 C13 C23 118.9(12) . .
C13 C14 C9 118.6(9) . .
O2 C15 C11 122.4(8) . .
O2 C15 C16 115.3(8) . .
C11 C15 C16 122.3(8) . .
C21 C16 C17 119.1(8) . .
C21 C16 C15 121.7(8) . .
C17 C16 C15 119.1(8) . .
C18 C17 C16 119.5(8) . .
C19 C18 C17 119.8(8) . .
C18 C19 C20 121.8(8) . .
C18 C19 C22 120.4(8) . .
C20 C19 C22 117.7(8) . .
C21 C20 C19 120.9(9) . .
C20 C21 C16 118.7(9) . .
N2 C22 C19 178.3(12) . .
C24 C23 O3 116.0(6) . .
C24 C23 C13 126.6(7) . .
O3 C23 C13 110.4(10) . .
C23 C24 C25 120.7(4) . .
C23 C24 C29 118.8(4) . .
C25 C24 C29 120.0 . .
C24 C25 C26 120.0 . .
C25 C26 C27 120.0 . .
C30 C27 C28 113.8(8) . .
C30 C27 C26 125.7(8) . .
C28 C27 C26 120.0 . .
C29 C28 C27 120.0 . .
C28 C29 C24 120.0 . .
N3 C30 C27 168.8(14) . .
O4 C31 C32 111.4(12) . .
O4 C31 C33 120.3(13) . .
C32 C31 C33 115.7(10) . .
O5 C34 C35 120.8(12) . .
O5 C34 C36 121.7(13) . .
C35 C34 C36 117.5(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O4 2.190(15) .
Ag1 N2 2.197(8) 2_654
Ag1 N1 2.221(8) .
Ag1 N3 2.385(11) 2
Ag1' N1 2.207(8) .
Ag1' N2 2.254(9) 2_654
P1 F2 1.593(6) .
P1 F5 1.595(3) .
P1 F4 1.598(6) .
P1 F6 1.600(3) .
P1 F1 1.601(6) .
P1 F3 1.604(7) .
N1 C1 1.199(12) .
N2 C22 1.098(11) .
N2 Ag1 2.197(8) 2_644
N2 Ag1' 2.254(9) 2_644
N3 C30 1.312(16) .
N3 Ag1 2.385(11) 2_545
O1 C8 1.194(11) .
O2 C15 1.251(11) .
O3 C23 1.439(15) .
O5 C34 1.217(7) .
O4 C31 1.350(18) .
C1 C2 1.376(14) .
C2 C7 1.364(14) .
C2 C3 1.452(13) .
C3 C4 1.377(11) .
C4 C5 1.344(12) .
C5 C6 1.370(12) .
C5 C8 1.508(13) .
C6 C7 1.417(11) .
C8 C9 1.521(13) .
C9 C10 1.313(13) .
C9 C14 1.471(11) .
C10 C11 1.460(13) .
C11 C12 1.308(11) .
C11 C15 1.477(13) .
C12 C13 1.416(15) .
C13 C14 1.375(15) .
C13 C23 1.505(7) .
C15 C16 1.498(12) .
C16 C21 1.427(13) .
C16 C17 1.436(12) .
C17 C18 1.396(13) .
C18 C19 1.323(12) .
C19 C20 1.433(13) .
C19 C22 1.492(11) .
C20 C21 1.337(12) .
C23 C24 1.353(9) .
C24 C25 1.3900 .
C24 C29 1.3900 .
C25 C26 1.3900 .
C26 C27 1.3900 .
C27 C30 1.313(12) .
C27 C28 1.3900 .
C28 C29 1.3900 .
C31 C32 1.434(14) .
C31 C33 1.63(3) .
C34 C35 1.482(16) .
C34 C36 1.493(17) .
