#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:21:35 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 180074 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/20/7052075.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_7052075
loop_
_publ_author_name
'Bourlier, Julien'
'Hosseini, Mir Wais'
'Planeix, Jean-Marc'
'Kyritsakas, Nathalie'
_publ_section_title
;
 Molecular tectonics: generation of 1-D interdigitated and 2-D
 interwoven helical silver coordination networks by oligoethylene
 glycol based tectons bearing two benzonitrile moieties
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              25
_journal_paper_doi               10.1039/b611415f
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         'C24 H18 Ag N3 O3, F6 Sb'
_chemical_formula_sum            'C24 H18 Ag F6 N3 O3 Sb'
_chemical_formula_weight         740.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.6370(10)
_cell_angle_beta                 95.7360(10)
_cell_angle_gamma                95.7290(10)
_cell_formula_units_Z            2
_cell_length_a                   7.0108(2)
_cell_length_b                   11.0338(3)
_cell_length_c                   16.9120(4)
_cell_measurement_reflns_used    7459
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      2.14
_cell_volume                     1291.62(6)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33992
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    1.879
_exptl_absorpt_correction_T_max  0.9286
_exptl_absorpt_correction_T_min  0.8956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         7529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0289P)²+0.5120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0570
_reflns_number_gt                6528
_reflns_number_total             7529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b611415f.txt
_cod_data_source_block           e299a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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      P-1
_cod_database_code               7052075
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_assembly
_atom_site_disorder_group
Ag1 Ag 0.78730(2) -0.050001(14) 0.056301(8) 0.03539(4) Uani 1 1 d . . .
C1 C 0.9229(2) 0.27170(15) 0.25913(9) 0.0225(3) Uani 1 1 d . . .
C2 C 0.9050(3) 0.27012(16) 0.34117(10) 0.0253(3) Uani 1 1 d . . .
H2 H 0.8625 0.1964 0.3633 0.030 Uiso 1 1 calc R . .
C3 C 0.9504(2) 0.37729(16) 0.38907(9) 0.0248(3) Uani 1 1 d . . .
H3 H 0.9394 0.3772 0.4446 0.030 Uiso 1 1 calc R . .
C4 C 1.0122(2) 0.48603(15) 0.35655(9) 0.0213(3) Uani 1 1 d . . .
C5 C 1.0332(2) 0.48742(15) 0.27541(9) 0.0235(3) Uani 1 1 d . . .
H5 H 1.0776 0.5609 0.2535 0.028 Uiso 1 1 calc R . .
C6 C 0.9882(2) 0.37980(16) 0.22724(9) 0.0235(3) Uani 1 1 d . . .
H6 H 1.0020 0.3797 0.1719 0.028 Uiso 1 1 calc R . .
C7 C 0.8725(3) 0.16388(16) 0.20597(10) 0.0270(3) Uani 1 1 d . . .
N1 N 0.8320(3) 0.08129(15) 0.16103(10) 0.0351(4) Uani 1 1 d . . .
O1 O 1.0498(2) 0.58527(11) 0.41039(7) 0.0289(3) Uani 1 1 d . . .
C8 C 1.1150(3) 0.70384(16) 0.38688(11) 0.0308(4) Uani 1 1 d . . .
H8A H 1.2012 0.6943 0.3445 0.037 Uiso 1 1 calc R . .
H8B H 1.1910 0.7516 0.4331 0.037 Uiso 1 1 calc R . .
C9 C 0.9517(3) 0.77405(18) 0.35673(11) 0.0348(4) Uani 1 1 d . . .
H9A H 0.8374 0.7531 0.3851 0.042 Uiso 1 1 calc R . .
H9B H 0.9905 0.8629 0.3665 0.042 Uiso 1 1 calc R . .
O2 O 0.9057(2) 0.74237(12) 0.27261(7) 0.0310(3) Uani 1 1 d . . .
C10 C 0.7374(3) 0.77128(15) 0.23579(10) 0.0243(3) Uani 1 1 d . . .
C11 C 0.6960(3) 0.72543(15) 0.15585(10) 0.0247(3) Uani 1 1 d . . .
H11 H 0.7849 0.6797 0.1314 0.030 Uiso 1 1 calc R . .
C12 C 0.5257(3) 0.74685(15) 0.11263(10) 0.0257(3) Uani 1 1 d . . .
H12 H 0.4965 0.7149 0.0588 0.031 Uiso 1 1 calc R . .
C13 C 0.3964(3) 0.81618(16) 0.14906(11) 0.0268(3) Uani 1 1 d . . .
C14 C 0.4377(3) 0.86069(16) 0.22855(11) 0.0304(4) Uani 1 1 d . . .
H14 H 0.3488 0.9065 0.2530 0.037 Uiso 1 1 calc R . .
C15 C 0.6075(3) 0.83875(16) 0.27242(11) 0.0295(4) Uani 1 1 d . . .
H15 H 0.6351 0.8692 0.3266 0.035 Uiso 1 1 calc R . .
C16 C 0.2238(3) 0.84510(17) 0.10417(12) 0.0320(4) Uani 1 1 d . . .
N2 N 0.0894(3) 0.87398(16) 0.06902(12) 0.0411(4) Uani 1 1 d . . .
C17 C 0.5743(2) -0.26455(15) -0.18739(9) 0.0227(3) Uani 1 1 d . . .
C18 C 0.5170(3) -0.38954(16) -0.18615(10) 0.0248(3) Uani 1 1 d . . .
H18 H 0.4953 -0.4240 -0.1373 0.030 Uiso 1 1 calc R . .
C19 C 0.4925(2) -0.46221(15) -0.25672(10) 0.0245(3) Uani 1 1 d . . .
H19 H 0.4538 -0.5472 -0.2565 0.029 Uiso 1 1 calc R . .
C20 C 0.5242(2) -0.41132(14) -0.32863(9) 0.0204(3) Uani 1 1 d . . .
C21 C 0.5807(2) -0.28678(15) -0.33029(9) 0.0227(3) Uani 1 1 d . . .
H21 H 0.6018 -0.2524 -0.3792 0.027 Uiso 1 1 calc R . .
C22 C 0.6057(3) -0.21377(15) -0.25927(10) 0.0243(3) Uani 1 1 d . . .
H22 H 0.6444 -0.1288 -0.2595 0.029 Uiso 1 1 calc R . .
C23 C 0.6034(3) -0.18782(16) -0.11419(10) 0.0257(3) Uani 1 1 d . . .
N3 N 0.6271(2) -0.12688(14) -0.05615(9) 0.0310(3) Uani 1 1 d . . .
O3 O 0.49741(19) -0.49215(11) -0.39410(7) 0.0258(2) Uani 1 1 d . . .
C24 C 0.5223(3) -0.44534(15) -0.46990(9) 0.0245(3) Uani 1 1 d . . .
H24A H 0.6562 -0.4078 -0.4710 0.029 Uiso 1 1 calc R . .
H24B H 0.4330 -0.3831 -0.4814 0.029 Uiso 1 1 calc R . .
Sb1 Sb 0.0000 0.5000 0.0000 0.02183(4) Uani 1 2 d S . .
F1 F 0.2049(2) 0.59054(15) -0.03992(8) 0.0547(4) Uani 1 1 d . . .
F2 F -0.1587(2) 0.62217(13) -0.02386(8) 0.0546(4) Uani 1 1 d . . .
F3 F 0.07688(18) 0.57753(10) 0.10202(6) 0.0336(2) Uani 1 1 d . . .
Sb2 Sb 0.5000 0.0000 0.5000 0.02750(5) Uani 1 2 d S . .
F4 F 0.7165(2) 0.06391(14) 0.45422(9) 0.0563(4) Uani 1 1 d . . .
F5 F 0.4349(2) 0.15844(11) 0.52169(8) 0.0502(3) Uani 1 1 d . . .
F6 F 0.6454(2) 0.00954(12) 0.60019(7) 0.0470(3) 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'
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
_geom_angle_publ_flag
N3 Ag1 N1 152.03(6) . . ?
N3 Ag1 N2 108.79(7) . 1_645 ?
N1 Ag1 N2 98.46(7) . 1_645 ?
C6 C1 C2 120.19(15) . . ?
C6 C1 C7 118.29(15) . . ?
C2 C1 C7 121.51(16) . . ?
C3 C2 C1 119.00(15) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 120.61(14) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
O1 C4 C5 125.00(15) . . ?
O1 C4 C3 114.50(14) . . ?
C5 C4 C3 120.50(15) . . ?
C6 C5 C4 118.97(15) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C1 120.71(14) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
N1 C7 C1 177.1(2) . . ?
C7 N1 Ag1 166.80(16) . . ?
C4 O1 C8 121.60(13) . . ?
O1 C8 C9 112.99(16) . . ?
O1 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
O1 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
O2 C9 C8 108.46(15) . . ?
O2 C9 H9A 110.0 . . ?
C8 C9 H9A 110.0 . . ?
O2 C9 H9B 110.0 . . ?
C8 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
C10 O2 C9 119.21(14) . . ?
O2 C10 C15 124.60(16) . . ?
O2 C10 C11 114.95(15) . . ?
C15 C10 C11 120.43(17) . . ?
C12 C11 C10 120.09(16) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 119.49(16) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.14(17) . . ?
C14 C13 C16 119.37(17) . . ?
C12 C13 C16 120.46(17) . . ?
C15 C14 C13 120.66(17) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C10 119.17(16) . . ?
C14 C15 H15 120.4 . . ?
C10 C15 H15 120.4 . . ?
N2 C16 C13 176.7(2) . . ?
C16 N2 Ag1 154.25(18) . 1_465 ?
C22 C17 C18 120.39(14) . . ?
C22 C17 C23 119.68(15) . . ?
C18 C17 C23 119.92(15) . . ?
C19 C18 C17 119.22(15) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 120.35(15) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
O3 C20 C21 124.26(14) . . ?
O3 C20 C19 115.03(14) . . ?
C21 C20 C19 120.71(14) . . ?
C22 C21 C20 118.92(15) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C17 120.42(15) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
N3 C23 C17 179.8(2) . . ?
C23 N3 Ag1 154.80(15) . . ?
C20 O3 C24 117.80(12) . . ?
O3 C24 C24 105.45(17) . 2_644 ?
O3 C24 H24A 110.7 . . ?
C24 C24 H24A 110.7 2_644 . ?
O3 C24 H24B 110.7 . . ?
C24 C24 H24B 110.7 2_644 . ?
H24A C24 H24B 108.8 . . ?
F2 Sb1 F2 180.0 2_565 . ?
F2 Sb1 F1 90.06(8) 2_565 . ?
F2 Sb1 F1 89.94(8) . . ?
F2 Sb1 F1 89.94(8) 2_565 2_565 ?
F2 Sb1 F1 90.06(8) . 2_565 ?
F1 Sb1 F1 180.0 . 2_565 ?
F2 Sb1 F3 90.53(5) 2_565 2_565 ?
F2 Sb1 F3 89.47(5) . 2_565 ?
F1 Sb1 F3 90.06(5) . 2_565 ?
F1 Sb1 F3 89.94(6) 2_565 2_565 ?
F2 Sb1 F3 89.47(5) 2_565 . ?
F2 Sb1 F3 90.53(5) . . ?
F1 Sb1 F3 89.94(5) . . ?
F1 Sb1 F3 90.06(5) 2_565 . ?
F3 Sb1 F3 180.0 2_565 . ?
F4 Sb2 F4 180.0 . 2_656 ?
F4 Sb2 F5 89.96(7) . . ?
F4 Sb2 F5 90.04(7) 2_656 . ?
F4 Sb2 F5 90.04(7) . 2_656 ?
F4 Sb2 F5 89.96(7) 2_656 2_656 ?
F5 Sb2 F5 180.00(9) . 2_656 ?
F4 Sb2 F6 90.44(7) . . ?
F4 Sb2 F6 89.57(7) 2_656 . ?
F5 Sb2 F6 89.72(6) . . ?
F5 Sb2 F6 90.28(6) 2_656 . ?
F4 Sb2 F6 89.56(7) . 2_656 ?
F4 Sb2 F6 90.43(7) 2_656 2_656 ?
F5 Sb2 F6 90.28(6) . 2_656 ?
F5 Sb2 F6 89.73(6) 2_656 2_656 ?
F6 Sb2 F6 180.0 . 2_656 ?
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 N3 2.1854(15) . ?
Ag1 N1 2.1924(16) . ?
Ag1 N2 2.3499(18) 1_645 ?
C1 C6 1.395(2) . ?
C1 C2 1.407(2) . ?
C1 C7 1.437(2) . ?
C2 C3 1.381(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(2) . ?
C3 H3 0.9500 . ?
C4 O1 1.3658(19) . ?
C4 C5 1.396(2) . ?
C5 C6 1.387(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N1 1.143(2) . ?
O1 C8 1.436(2) . ?
C8 C9 1.510(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O2 1.440(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
O2 C10 1.354(2) . ?
C10 C15 1.399(2) . ?
C10 C11 1.405(2) . ?
C11 C12 1.386(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.406(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(3) . ?
C13 C16 1.438(3) . ?
C14 C15 1.390(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 N2 1.147(3) . ?
N2 Ag1 2.3499(18) 1_465 ?
C17 C22 1.398(2) . ?
C17 C18 1.399(2) . ?
C17 C23 1.440(2) . ?
C18 C19 1.381(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(2) . ?
C19 H19 0.9500 . ?
C20 O3 1.3625(18) . ?
C20 C21 1.395(2) . ?
C21 C22 1.389(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 N3 1.142(2) . ?
O3 C24 1.4321(19) . ?
C24 C24 1.515(3) 2_644 ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
Sb1 F2 1.8701(12) 2_565 ?
Sb1 F2 1.8701(12) . ?
Sb1 F1 1.8738(12) . ?
Sb1 F1 1.8738(12) 2_565 ?
Sb1 F3 1.8799(10) 2_565 ?
Sb1 F3 1.8800(10) . ?
Sb2 F4 1.8682(13) . ?
Sb2 F4 1.8682(13) 2_656 ?
Sb2 F5 1.8735(12) . ?
Sb2 F5 1.8735(12) 2_656 ?
Sb2 F6 1.8795(12) . ?
Sb2 F6 1.8795(12) 2_656 ?
