#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:12:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179958 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/52/7025283.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_7025283
loop_
_publ_author_name
'Fenton, Hazel'
'Tidmarsh, Ian S.'
'Ward, Michael D.'
_publ_section_title
;
 Hierarchical self-assembly of heteronuclear co-ordination networks.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3805
_journal_page_last               3815
_journal_paper_doi               10.1039/b926264d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C48 H36 Ag B3 F12 N12 Ni'
_chemical_formula_weight         1207.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_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   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   17.8044(4)
_cell_length_b                   17.8044(4)
_cell_length_c                   37.1701(6)
_cell_measurement_reflns_used    6763
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.900
_cell_measurement_theta_min      2.289
_cell_volume                     10204.2(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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(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         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            33761
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.9109
_exptl_absorpt_correction_T_min  0.8837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3636
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.824
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.451
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         5210
_refine_ls_number_restraints     228
_refine_ls_restrained_S_all      1.457
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.1087
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3365
_refine_ls_wR_factor_ref         0.3515
_reflns_number_gt                4031
_reflns_number_total             5210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b926264d.txt
_cod_data_source_block           imw1310r-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'R-3 '
_cod_database_code               7025283
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 0.3333 0.6667 0.11735(4) 0.0718(5) Uani 1 3 d S . .
Ni1 Ni 0.0000 1.0000 0.11457(3) 0.0232(3) Uani 1 3 d S . .
N11 N 0.0697(3) 1.1129(3) 0.08329(11) 0.0301(9) Uani 1 1 d . . .
C12 C 0.0575(3) 1.1782(3) 0.09214(13) 0.0324(10) Uani 1 1 d . . .
C13 C 0.0925(4) 1.2547(4) 0.07196(15) 0.0422(13) Uani 1 1 d . . .
H13 H 0.0832 1.3007 0.0790 0.051 Uiso 1 1 calc R . .
C14 C 0.1410(5) 1.2625(4) 0.04150(17) 0.0533(16) Uani 1 1 d . . .
H14 H 0.1648 1.3134 0.0271 0.064 Uiso 1 1 calc R . .
C15 C 0.1538(4) 1.1939(4) 0.03261(17) 0.0504(15) Uani 1 1 d . . .
H15 H 0.1860 1.1970 0.0117 0.060 Uiso 1 1 calc R . .
C16 C 0.1195(4) 1.1215(4) 0.05429(13) 0.0374(12) Uani 1 1 d . . .
H16 H 0.1310 1.0762 0.0487 0.045 Uiso 1 1 calc R . .
N21 N -0.0970(3) 0.8400(3) 0.17163(12) 0.0336(9) Uani 1 1 d . . .
N22 N -0.0903(2) 0.8862(2) 0.14154(11) 0.0278(8) Uani 1 1 d . . .
C23 C -0.1660(3) 0.8416(3) 0.12464(14) 0.0308(10) Uani 1 1 d . . .
C24 C -0.2213(3) 0.7666(3) 0.14425(15) 0.0360(11) Uani 1 1 d . . .
H24 H -0.2792 0.7243 0.1383 0.043 Uiso 1 1 calc R . .
C25 C -0.1759(4) 0.7668(4) 0.17299(17) 0.0429(13) Uani 1 1 d . . .
H25 H -0.1955 0.7234 0.1911 0.051 Uiso 1 1 calc R . .
C26 C -0.0232(4) 0.8585(4) 0.19359(14) 0.0375(12) Uani 1 1 d . . .
H26A H -0.0437 0.8347 0.2180 0.045 Uiso 1 1 calc R . .
H26B H 0.0139 0.9222 0.1959 0.045 Uiso 1 1 calc R . .
C31 C 0.0304(4) 0.8223(3) 0.17932(15) 0.0375(12) Uani 1 1 d . . .
C32 C 0.0110(4) 0.7775(4) 0.14700(15) 0.0389(12) Uani 1 1 d . . .
H32 H -0.0375 0.7689 0.1331 0.047 Uiso 1 1 calc R . .
C33 C 0.0641(4) 0.7448(4) 0.13502(19) 0.0441(13) Uani 1 1 d . . .
H33 H 0.0523 0.7147 0.1128 0.053 Uiso 1 1 calc R . .
C34 C 0.1326(4) 0.7566(4) 0.1556(2) 0.0538(17) Uani 1 1 d . . .
C35 C 0.1511(4) 0.7994(5) 0.1892(2) 0.0595(18) Uani 1 1 d . . .
H35 H 0.1984 0.8059 0.2033 0.071 Uiso 1 1 calc R . .
C36 C 0.0994(4) 0.8317(5) 0.20120(19) 0.0541(16) Uani 1 1 d . . .
H36 H 0.1101 0.8599 0.2239 0.065 Uiso 1 1 calc R . .
C41 C 0.1881(4) 0.7243(5) 0.1418(3) 0.0618(19) Uani 1 1 d . . .
N42 N 0.2300(5) 0.6982(5) 0.1315(3) 0.081(2) Uani 1 1 d . . .
B11X B 0.3606(6) 0.1727(8) 0.0552(2) 0.0984(16) Uani 0.442(7) 1 d PDU A 1
F12X F 0.3705(9) 0.2355(8) 0.0307(3) 0.1017(18) Uani 0.442(7) 1 d PDU A 1
F13X F 0.3437(9) 0.1917(11) 0.0892(3) 0.1021(19) Uani 0.442(7) 1 d PDU A 1
F14X F 0.2947(9) 0.0931(9) 0.0435(5) 0.0987(19) Uani 0.442(7) 1 d PDU A 1
F15X F 0.4372(7) 0.1711(10) 0.0567(3) 0.1013(16) Uani 0.442(7) 1 d PDU A 1
B11Y B 0.3554(5) 0.1635(6) 0.0570(2) 0.0978(15) Uani 0.558(7) 1 d PDU A 2
F12Y F 0.4108(6) 0.2112(8) 0.0295(2) 0.1033(18) Uani 0.558(7) 1 d PDU A 2
F13Y F 0.3386(8) 0.2177(8) 0.0779(3) 0.1010(17) Uani 0.558(7) 1 d PDU A 2
F14Y F 0.3881(7) 0.1219(7) 0.0777(2) 0.1015(17) Uani 0.558(7) 1 d PDU A 2
F15Y F 0.2793(7) 0.0986(8) 0.0423(4) 0.0973(19) Uani 0.558(7) 1 d PDU A 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'
Ni Ni 0.3393 1.1124 '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
N42 Ag1 N42 114.67(18) . 3_565
N42 Ag1 N42 114.67(18) . 2_665
N42 Ag1 N42 114.67(18) 3_565 2_665
N22 Ni1 N22 99.22(14) 2_675 .
N22 Ni1 N22 99.22(14) 2_675 3_465
N22 Ni1 N22 99.22(14) . 3_465
N22 Ni1 N11 169.31(15) 2_675 2_675
N22 Ni1 N11 77.39(16) . 2_675
N22 Ni1 N11 91.36(16) 3_465 2_675
N22 Ni1 N11 77.39(16) 2_675 3_465
N22 Ni1 N11 91.36(16) . 3_465
N22 Ni1 N11 169.31(16) 3_465 3_465
N11 Ni1 N11 92.47(16) 2_675 3_465
N22 Ni1 N11 91.36(16) 2_675 .
N22 Ni1 N11 169.31(15) . .
N22 Ni1 N11 77.39(16) 3_465 .
N11 Ni1 N11 92.47(16) 2_675 .
N11 Ni1 N11 92.47(16) 3_465 .
C12 N11 C16 118.9(4) . .
C12 N11 Ni1 115.0(3) . .
C16 N11 Ni1 125.9(4) . .
N11 C12 C13 122.1(5) . .
N11 C12 C23 115.5(4) . 3_465
C13 C12 C23 122.3(5) . 3_465
C14 C13 C12 119.1(6) . .
C14 C13 H13 120.4 . .
C12 C13 H13 120.4 . .
C13 C14 C15 118.2(5) . .
C13 C14 H14 120.9 . .
C15 C14 H14 120.9 . .
C16 C15 C14 119.5(6) . .
C16 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
N11 C16 C15 122.0(5) . .
N11 C16 H16 119.0 . .
C15 C16 H16 119.0 . .
C25 N21 N22 110.3(4) . .
C25 N21 C26 126.0(5) . .
N22 N21 C26 122.3(4) . .
C23 N22 N21 105.7(4) . .
C23 N22 Ni1 114.0(3) . .
N21 N22 Ni1 140.2(3) . .
N22 C23 C24 110.0(5) . .
N22 C23 C12 117.3(4) . 2_675
C24 C23 C12 132.6(5) . 2_675
C25 C24 C23 106.1(5) . .
C25 C24 H24 127.0 . .
C23 C24 H24 127.0 . .
C24 C25 N21 107.8(5) . .
C24 C25 H25 126.1 . .
N21 C25 H25 126.1 . .
N21 C26 C31 114.1(5) . .
N21 C26 H26A 108.7 . .
C31 C26 H26A 108.7 . .
N21 C26 H26B 108.7 . .
C31 C26 H26B 108.7 . .
H26A C26 H26B 107.6 . .
C32 C31 C36 121.3(6) . .
C32 C31 C26 121.8(5) . .
C36 C31 C26 116.8(6) . .
C31 C32 C33 119.1(5) . .
C31 C32 H32 120.4 . .
C33 C32 H32 120.4 . .
C34 C33 C32 119.5(6) . .
C34 C33 H33 120.2 . .
C32 C33 H33 120.2 . .
C33 C34 C35 121.8(6) . .
C33 C34 C41 118.1(7) . .
C35 C34 C41 120.1(7) . .
C36 C35 C34 119.1(6) . .
C36 C35 H35 120.4 . .
C34 C35 H35 120.4 . .
C35 C36 C31 119.0(7) . .
C35 C36 H36 120.5 . .
C31 C36 H36 120.5 . .
N42 C41 C34 178.9(9) . .
C41 N42 Ag1 169.0(8) . .
F15X B11X F14X 109.5(8) . .
F15X B11X F13X 107.7(8) . .
F14X B11X F13X 111.1(8) . .
F15X B11X F12X 108.4(8) . .
F14X B11X F12X 108.9(8) . .
F13X B11X F12X 111.1(8) . .
F12Y B11Y F15Y 108.7(7) . .
F12Y B11Y F14Y 112.3(7) . .
F15Y B11Y F14Y 105.8(7) . .
F12Y B11Y F13Y 109.0(7) . .
F15Y B11Y F13Y 110.1(7) . .
F14Y B11Y F13Y 110.9(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N42 2.239(7) .
Ag1 N42 2.239(7) 3_565
Ag1 N42 2.239(7) 2_665
Ni1 N22 2.107(4) 2_675
Ni1 N22 2.107(4) .
Ni1 N22 2.107(4) 3_465
Ni1 N11 2.107(4) 2_675
Ni1 N11 2.107(4) 3_465
Ni1 N11 2.107(4) .
N11 C12 1.327(7) .
N11 C16 1.355(6) .
C12 C13 1.399(7) .
C12 C23 1.450(7) 3_465
C13 C14 1.388(9) .
C13 H13 0.9500 .
C14 C15 1.389(10) .
C14 H14 0.9500 .
C15 C16 1.378(8) .
C15 H15 0.9500 .
C16 H16 0.9500 .
N21 C25 1.358(7) .
N21 N22 1.358(6) .
N21 C26 1.439(7) .
N22 C23 1.331(6) .
C23 C24 1.403(7) .
C23 C12 1.450(7) 2_675
C24 C25 1.338(9) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C31 1.491(8) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C31 C32 1.387(8) .
C31 C36 1.411(8) .
C32 C33 1.407(8) .
C32 H32 0.9500 .
C33 C34 1.364(9) .
C33 H33 0.9500 .
C34 C35 1.413(11) .
C34 C41 1.461(10) .
C35 C36 1.380(11) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C41 N42 1.126(10) .
B11X F15X 1.3804(15) .
B11X F14X 1.381(2) .
B11X F13X 1.381(2) .
B11X F12X 1.382(2) .
B11Y F12Y 1.381(2) .
B11Y F15Y 1.3811(15) .
B11Y F14Y 1.381(2) .
B11Y F13Y 1.382(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N22 Ni1 N11 C12 -106.7(4) 2_675 .
N22 Ni1 N11 C12 65.0(10) . .
N22 Ni1 N11 C12 -7.5(3) 3_465 .
N11 Ni1 N11 C12 83.3(4) 2_675 .
N11 Ni1 N11 C12 175.9(3) 3_465 .
N22 Ni1 N11 C16 78.1(4) 2_675 .
N22 Ni1 N11 C16 -110.3(9) . .
N22 Ni1 N11 C16 177.2(4) 3_465 .
N11 Ni1 N11 C16 -92.0(3) 2_675 .
N11 Ni1 N11 C16 0.6(4) 3_465 .
C16 N11 C12 C13 1.7(7) . .
Ni1 N11 C12 C13 -173.9(4) . .
C16 N11 C12 C23 -176.6(4) . 3_465
Ni1 N11 C12 C23 7.7(5) . 3_465
N11 C12 C13 C14 0.5(9) . .
C23 C12 C13 C14 178.8(6) 3_465 .
C12 C13 C14 C15 -0.9(10) . .
C13 C14 C15 C16 -0.9(10) . .
C12 N11 C16 C15 -3.6(8) . .
Ni1 N11 C16 C15 171.5(5) . .
C14 C15 C16 N11 3.2(10) . .
C25 N21 N22 C23 0.9(6) . .
C26 N21 N22 C23 168.3(5) . .
C25 N21 N22 Ni1 -177.8(4) . .
C26 N21 N22 Ni1 -10.4(8) . .
N22 Ni1 N22 C23 -163.6(3) 2_675 .
N22 Ni1 N22 C23 95.4(4) 3_465 .
N11 Ni1 N22 C23 6.1(3) 2_675 .
N11 Ni1 N22 C23 -86.1(4) 3_465 .
N11 Ni1 N22 C23 24.9(11) . .
N22 Ni1 N22 N21 15.0(5) 2_675 .
N22 Ni1 N22 N21 -86.0(4) 3_465 .
N11 Ni1 N22 N21 -175.3(5) 2_675 .
N11 Ni1 N22 N21 92.4(5) 3_465 .
N11 Ni1 N22 N21 -156.6(8) . .
N21 N22 C23 C24 0.2(5) . .
Ni1 N22 C23 C24 179.2(3) . .
N21 N22 C23 C12 176.8(4) . 2_675
Ni1 N22 C23 C12 -4.1(6) . 2_675
N22 C23 C24 C25 -1.1(6) . .
C12 C23 C24 C25 -177.1(5) 2_675 .
C23 C24 C25 N21 1.6(6) . .
N22 N21 C25 C24 -1.6(6) . .
C26 N21 C25 C24 -168.4(5) . .
C25 N21 C26 C31 85.2(6) . .
N22 N21 C26 C31 -80.2(6) . .
N21 C26 C31 C32 2.1(7) . .
N21 C26 C31 C36 -174.6(5) . .
C36 C31 C32 C33 -3.4(8) . .
C26 C31 C32 C33 -179.9(5) . .
C31 C32 C33 C34 1.0(8) . .
C32 C33 C34 C35 1.3(9) . .
C32 C33 C34 C41 -178.1(5) . .
C33 C34 C35 C36 -1.3(10) . .
C41 C34 C35 C36 178.1(6) . .
C34 C35 C36 C31 -1.0(10) . .
C32 C31 C36 C35 3.4(9) . .
C26 C31 C36 C35 -179.9(6) . .
C33 C34 C41 N42 -91(62) . .
C35 C34 C41 N42 89(62) . .
C34 C41 N42 Ag1 -116(60) . .
N42 Ag1 N42 C41 -14(4) 3_565 .
N42 Ag1 N42 C41 121(4) 2_665 .
