#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/37/7113754.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_7113754
loop_
_publ_author_name
'Dolomanov, Oleg V.'
'Blake, Alexander J.'
'Champness, Neil R.'
'Schröder, Martin'
'Wilson, Claire'
_publ_section_title
;
 A novel synthetic strategy for hexanuclear supramolecular
 architectures
;
_journal_issue                   6
_journal_name_full               'Chemical Communications'
_journal_page_first              682
_journal_paper_doi               10.1039/b300605k
_journal_year                    2003
_chemical_formula_sum            'C33 H35 Ag B F4 N7 O3'
_chemical_formula_weight         772.36
_chemical_name_common
;
bis(6,6'-ethynyl-4-pyridine)2,2'-bipyridyl silver 
tetrafluoroborate hexamer
;
_chemical_name_systematic
;
bis(6,6'-ethynyl-4-pyridine)2,2'-bipyridyl silver 
tetrafluoroborate hexamer
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference Fourier'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   20.803(3)
_cell_length_b                   20.803(3)
_cell_length_c                   40.125(10)
_cell_measurement_reflns_used    1488
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.2
_cell_measurement_theta_min      2.3
_cell_volume                     15038(5)
_computing_cell_refinement       'Bruker SAINT version 6.02a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'OLEX (Dolomanov, 2001)'
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_av_sigmaI/netI    0.216
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            14447
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         19.2
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       sphenoid
_exptl_crystal_F_000             7092
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.40
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.610
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         7605
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.648
_refine_ls_R_factor_all          0.122
_refine_ls_R_factor_gt           0.0423
_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)+(0.0416P)²] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.092
_refine_ls_wR_factor_ref         0.103
_reflns_number_gt                2430
_reflns_number_total             7605
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7104030
_cod_data_source_file            b300605k.txt
_cod_data_source_block           Compound_2_(AG4PYY)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geometrically placed' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7113754
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.21069(2) 0.29381(2) -0.081432(10) 0.06340(16) Uani 1 1 d . . .
N1 N 0.3255(3) 0.3990(2) -0.09759(10) 0.0600(12) Uani 1 1 d . . .
C2 C 0.3226(3) 0.4407(3) -0.12238(13) 0.0590(14) Uani 1 1 d . . .
C3 C 0.3880(3) 0.4944(3) -0.13836(13) 0.0723(16) Uani 1 1 d . . .
H3A H 0.3858 0.5239 -0.1559 0.087 Uiso 1 1 calc R . .
C4 C 0.4551(3) 0.5032(3) -0.12800(15) 0.096(2) Uani 1 1 d . . .
H4A H 0.4998 0.5392 -0.1383 0.115 Uiso 1 1 calc R . .
C5 C 0.4570(3) 0.4591(3) -0.10240(14) 0.090(2) Uani 1 1 d . . .
H5A H 0.5027 0.4635 -0.0955 0.108 Uiso 1 1 calc R . .
C6 C 0.3921(4) 0.4096(3) -0.08745(14) 0.0761(18) Uani 1 1 d . . .
C7 C 0.3875(3) 0.3606(3) -0.06111(14) 0.0790(19) Uani 1 1 d . . .
C8 C 0.3765(3) 0.3168(3) -0.04012(14) 0.0826(19) Uani 1 1 d . . .
C9 C 0.3559(4) 0.2600(3) -0.01491(14) 0.086(2) Uani 1 1 d . . .
C10 C 0.2834(3) 0.2180(3) -0.00442(12) 0.0715(16) Uani 1 1 d . . .
H10A H 0.2460 0.2265 -0.0133 0.086 Uiso 1 1 calc R . .
C11 C 0.2659(3) 0.1640(3) 0.01891(12) 0.0723(17) Uani 1 1 d . . .
H11A H 0.2152 0.1340 0.0249 0.087 Uiso 1 1 calc R . .
N12 N 0.3146(3) 0.1506(3) 0.03363(11) 0.0858(16) Uani 1 1 d . . .
C13 C 0.3846(4) 0.1893(5) 0.02377(19) 0.153(4) Uani 1 1 d . . .
H13A H 0.4206 0.1792 0.0331 0.183 Uiso 1 1 calc R . .
C14 C 0.4060(4) 0.2457(4) -0.00075(19) 0.165(4) Uani 1 1 d . . .
H14A H 0.4566 0.2739 -0.0072 0.198 Uiso 1 1 calc R . .
N1' N 0.1904(2) 0.3653(2) -0.12086(9) 0.0511(11) Uani 1 1 d . . .
C2' C 0.2493(3) 0.4277(3) -0.13225(11) 0.0492(13) Uani 1 1 d . . .
C3' C 0.2392(3) 0.4770(3) -0.15245(11) 0.0538(13) Uani 1 1 d . . .
H3'A H 0.2810 0.5216 -0.1600 0.065 Uiso 1 1 calc R . .
C4' C 0.1675(3) 0.4603(3) -0.16149(12) 0.0596(15) Uani 1 1 d . . .
H4'A H 0.1604 0.4934 -0.1753 0.071 Uiso 1 1 calc R . .
C5' C 0.1079(3) 0.3962(3) -0.15037(13) 0.0603(14) Uani 1 1 d . . .
H5'A H 0.0588 0.3830 -0.1566 0.072 Uiso 1 1 calc R . .
C6' C 0.1216(3) 0.3501(3) -0.12931(12) 0.0538(14) Uani 1 1 d . . .
C7' C 0.0594(3) 0.2811(3) -0.11673(13) 0.0586(15) Uani 1 1 d . . .
C8' C 0.0073(3) 0.2261(3) -0.10800(13) 0.0605(15) Uani 1 1 d . . .
C9' C -0.0594(3) 0.1585(3) -0.09944(12) 0.0534(14) Uani 1 1 d . . .
C10' C -0.0568(3) 0.1040(3) -0.08038(12) 0.0534(13) Uani 1 1 d . . .
H10B H -0.0112 0.1112 -0.0716 0.064 Uiso 1 1 calc R . .
C11' C -0.1237(3) 0.0380(3) -0.07448(12) 0.0521(13) Uani 1 1 d . . .
H11B H -0.1222 0.0009 -0.0612 0.063 Uiso 1 1 calc R . .
N12' N -0.1885(2) 0.0244(2) -0.08617(9) 0.0512(10) Uani 1 1 d . . .
C13' C -0.1898(3) 0.0782(3) -0.10379(12) 0.0601(14) Uani 1 1 d . . .
H13B H -0.2363 0.0695 -0.1120 0.072 Uiso 1 1 calc R . .
C14' C -0.1270(3) 0.1466(3) -0.11090(12) 0.0608(14) Uani 1 1 d . . .
H14B H -0.1308 0.1836 -0.1232 0.073 Uiso 1 1 calc R . .
B10 B 0.0000 0.0000 -0.1400(2) 0.065(3) Uani 1 3 d SD . .
F11 F -0.03481(13) -0.07332(12) -0.14982(6) 0.0556(7) Uani 1 1 d D . .
F12 F 0.0000 0.0000 -0.10466(13) 0.0819(16) Uani 1 3 d SD . .
B1 B 0.0000 0.0000 0.0000 0.148(9) Uiso 1 6 d SD . .
F1 F 0.0000 0.0000 -0.03513(18) 0.133(5) Uiso 0.50 3 d SPD A 1
F2 F 0.0266(6) 0.0745(3) -0.0120(2) 0.163(4) Uiso 0.50 1 d PD . 2
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'
B B 0.0013 0.0007 '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'
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'
O O 0.0106 0.0060 '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
N12' Ag1 N12 118.58(16) 3 12 y
N12' Ag1 N1' 131.68(13) 3 . y
N12 Ag1 N1' 102.56(15) 12 . y
N12' Ag1 N1 112.15(15) 3 . y
N12 Ag1 N1 112.29(16) 12 . y
N1' Ag1 N1 69.52(15) . . y
C2 N1 C6 119.4(5) . . ?
C2 N1 Ag1 116.6(4) . . y
C6 N1 Ag1 122.8(3) . . y
N1 C2 C3 120.8(5) . . ?
N1 C2 C2' 117.4(5) . . ?
C3 C2 C2' 121.7(5) . . ?
C4 C3 C2 118.7(5) . . ?
C3 C4 C5 119.7(6) . . ?
C6 C5 C4 118.7(6) . . ?
N1 C6 C5 122.5(5) . . ?
N1 C6 C7 113.9(5) . . ?
C5 C6 C7 123.4(6) . . ?
C8 C7 C6 173.6(7) . . y
C7 C8 C9 174.9(7) . . y
C14 C9 C10 117.0(5) . . ?
C14 C9 C8 122.0(6) . . ?
C10 C9 C8 120.9(6) . . ?
C11 C10 C9 119.3(5) . . ?
N12 C11 C10 124.4(5) . . ?
C11 N12 C13 117.8(5) . . ?
C11 N12 Ag1 125.2(4) . 11 ?
C13 N12 Ag1 115.9(4) . 11 ?
N12 C13 C14 120.3(6) . . ?
C9 C14 C13 121.1(7) . . ?
C2' N1' C6' 119.2(4) . . ?
C2' N1' Ag1 118.5(3) . . y
C6' N1' Ag1 121.8(3) . . y
N1' C2' C3' 120.5(5) . . ?
N1' C2' C2 116.5(4) . . ?
C3' C2' C2 123.0(5) . . ?
C4' C3' C2' 119.9(5) . . ?
C5' C4' C3' 119.5(5) . . ?
C4' C5' C6' 117.9(5) . . ?
N1' C6' C5' 123.0(5) . . ?
N1' C6' C7' 117.3(5) . . ?
C5' C6' C7' 119.7(5) . . ?
C8' C7' C6' 176.4(6) . . y
C7' C8' C9' 175.9(6) . . y
C14' C9' C10' 119.2(5) . . ?
C14' C9' C8' 119.6(5) . . ?
C10' C9' C8' 121.2(5) . . ?
C9' C10' C11' 117.8(5) . . ?
N12' C11' C10' 124.0(5) . . ?
C11' N12' C13' 117.1(4) . . ?
C11' N12' Ag1 125.0(3) . 2 ?
C13' N12' Ag1 117.8(3) . 2 ?
N12' C13' C14' 124.2(5) . . ?
C9' C14' C13' 117.7(5) . . ?
F11 B10 F11 112.1(3) 2 . ?
F11 B10 F12 106.7(3) . . ?
F1 B1 F2 109.5(3) . 10 ?
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 N12' 2.222(4) 3 y
Ag1 N12 2.287(4) 12 y
Ag1 N1' 2.349(4) . y
Ag1 N1 2.385(4) . y
N1 C2 1.340(6) . ?
N1 C6 1.353(6) . ?
C2 C3 1.411(6) . ?
C2 C2' 1.466(6) . ?
C3 C4 1.377(7) . ?
C4 C5 1.390(7) . ?
C5 C6 1.361(7) . ?
C6 C7 1.438(7) . ?
C7 C8 1.177(7) . y
C8 C9 1.448(7) . ?
C9 C14 1.343(8) . ?
C9 C10 1.378(7) . ?
C10 C11 1.364(6) . ?
C11 N12 1.316(6) . ?
N12 C13 1.323(7) . ?
N12 Ag1 2.287(4) 11 ?
C13 C14 1.423(8) . ?
N1' C2' 1.343(5) . ?
N1' C6' 1.347(6) . ?
C2' C3' 1.402(6) . ?
C3' C4' 1.399(6) . ?
C4' C5' 1.365(6) . ?
C5' C6' 1.409(6) . ?
C6' C7' 1.461(7) . ?
C7' C8' 1.168(6) . y
C8' C9' 1.438(7) . ?
C9' C14' 1.380(6) . ?
C9' C10' 1.391(6) . ?
C10' C11' 1.403(6) . ?
C11' N12' 1.317(5) . ?
N12' C13' 1.336(5) . ?
N12' Ag1 2.222(4) 2 y
C13' C14' 1.397(6) . ?
B10 F11 1.379(3) . ?
B10 F12 1.416(7) . ?
B1 F1 1.410(7) . ?
B1 F2 1.442(6) . ?
