#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/43/1514304.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_1514304
loop_
_publ_author_name
'Lewis, James E. M.'
'Elliott, Anastasia B. S.'
'McAdam, C. John'
'Gordon, Keith C.'
'Crowley, James D.'
_publ_section_title
;
 ‘Click’ to functionalise: synthesis, characterisation and
 enhancement of the physical properties of a series of exo- and
 endo-functionalised Pd2L4 nanocages
;
_journal_issue                   5
_journal_name_full               'Chemical Science'
_journal_page_first              1833
_journal_paper_doi               10.1039/c4sc00434e
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C28 H18 Ag F6 N6 Sb'
_chemical_formula_weight         782.10
_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                112.398(3)
_cell_angle_beta                 100.820(5)
_cell_angle_gamma                90.607(7)
_cell_formula_units_Z            2
_cell_length_a                   11.1876(13)
_cell_length_b                   12.2069(18)
_cell_length_c                   12.521(2)
_cell_measurement_reflns_used    9619
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.71
_cell_volume                     1546.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            46689
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.570
_exptl_absorpt_correction_T_max  0.8463
_exptl_absorpt_correction_T_min  0.6174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
Disordered molecule of acetone that could not be effectively modelled.
;
_refine_diff_density_max         1.772
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0530P)²+1.0669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                5524
_reflns_number_total             6310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc00434e2.cif
_cod_data_source_block           5aAg
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1514304
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
Ag1 Ag 0.693192(19) 0.792636(19) 0.54311(2) 0.02100(8) Uani 1 1 d .
C1 C -0.0927(3) 0.8043(3) -0.0375(3) 0.0282(7) Uani 1 1 d .
H1 H -0.0277 0.7737 -0.0763 0.034 Uiso 1 1 calc R
C2 C -0.2114(3) 0.7512(3) -0.0880(3) 0.0354(8) Uani 1 1 d .
H2 H -0.2271 0.6840 -0.1608 0.043 Uiso 1 1 calc R
C3 C -0.3064(3) 0.7954(3) -0.0330(3) 0.0328(8) Uani 1 1 d .
H3 H -0.3873 0.7589 -0.0675 0.039 Uiso 1 1 calc R
C4 C -0.2831(3) 0.8932(3) 0.0727(3) 0.0325(8) Uani 1 1 d .
H4 H -0.3486 0.9240 0.1105 0.039 Uiso 1 1 calc R
C5 C -0.1654(3) 0.9473(3) 0.1246(3) 0.0267(7) Uani 1 1 d .
H5 H -0.1506 1.0148 0.1972 0.032 Uiso 1 1 calc R
C6 C -0.0691(3) 0.9022(3) 0.0698(3) 0.0206(6) Uani 1 1 d .
C7 C 0.0566(3) 0.9559(3) 0.1256(3) 0.0191(6) Uani 1 1 d .
C8 C 0.1631(3) 0.9295(3) 0.0847(3) 0.0210(6) Uani 1 1 d .
H8 H 0.1720 0.8722 0.0106 0.025 Uiso 1 1 calc R
C9 C 0.3831(3) 1.0112(3) 0.1802(3) 0.0243(6) Uani 1 1 d .
H9A H 0.4130 1.0957 0.2053 0.029 Uiso 1 1 calc R
H9B H 0.4010 0.9666 0.1012 0.029 Uiso 1 1 calc R
C10 C 0.4504(3) 0.9623(3) 0.2673(3) 0.0203(6) Uani 1 1 d .
C11 C 0.5638(3) 1.0146(3) 0.3348(3) 0.0210(6) Uani 1 1 d .
H11 H 0.5991 1.0823 0.3283 0.025 Uiso 1 1 calc R
C12 C 0.6262(3) 0.9681(3) 0.4122(3) 0.0202(6) Uani 1 1 d .
C13 C 0.4681(3) 0.8227(3) 0.3613(3) 0.0201(6) Uani 1 1 d .
C14 C 0.4017(3) 0.8646(3) 0.2812(3) 0.0217(6) Uani 1 1 d .
H14 H 0.3236 0.8267 0.2364 0.026 Uiso 1 1 calc R
C15 C 0.4168(3) 0.7232(3) 0.3774(3) 0.0214(6) Uani 1 1 d .
C16 C 0.3617(3) 0.6417(3) 0.3827(3) 0.0226(6) Uani 1 1 d .
C17 C 0.2837(3) 0.5479(3) 0.3839(3) 0.0231(6) Uani 1 1 d .
C18 C 0.1580(3) 0.5531(3) 0.3595(4) 0.0345(8) Uani 1 1 d .
H18 H 0.1245 0.6180 0.3441 0.041 Uiso 1 1 calc R
C19 C 0.0829(3) 0.4621(3) 0.3581(4) 0.0365(8) Uani 1 1 d .
H19 H -0.0034 0.4630 0.3407 0.044 Uiso 1 1 calc R
C20 C 0.1339(3) 0.3705(3) 0.3821(3) 0.0267(7) Uani 1 1 d .
H20 H 0.0812 0.3084 0.3810 0.032 Uiso 1 1 calc R
C21 C 0.3285(3) 0.4523(3) 0.4072(3) 0.0192(6) Uani 1 1 d .
H21 H 0.4144 0.4487 0.4239 0.023 Uiso 1 1 calc R
C22 C 0.7446(3) 1.0247(3) 0.4819(3) 0.0213(6) Uani 1 1 d .
C23 C 0.8395(3) 1.0825(3) 0.5324(3) 0.0201(6) Uani 1 1 d .
C24 C 1.1048(3) 1.2691(3) 0.7584(3) 0.0300(7) Uani 1 1 d .
H24 H 1.1337 1.3046 0.8415 0.036 Uiso 1 1 calc R
C25 C 0.9932(3) 1.2029(3) 0.7109(3) 0.0260(7) Uani 1 1 d .
H25 H 0.9434 1.1929 0.7609 0.031 Uiso 1 1 calc R
C26 C 0.9547(3) 1.1513(2) 0.5897(3) 0.0190(6) Uani 1 1 d .
C27 C 1.0321(3) 1.1682(3) 0.5201(3) 0.0216(6) Uani 1 1 d .
H27 H 1.0066 1.1319 0.4367 0.026 Uiso 1 1 calc R
C28 C 1.1739(3) 1.2830(3) 0.6833(3) 0.0277(7) Uani 1 1 d .
H28 H 1.2496 1.3307 0.7169 0.033 Uiso 1 1 calc R
N1 N 0.0863(2) 1.0432(2) 0.2366(2) 0.0224(5) Uani 1 1 d .
N2 N 0.2043(2) 1.0702(2) 0.2644(2) 0.0231(5) Uani 1 1 d .
N3 N 0.2515(2) 1.0021(2) 0.1721(2) 0.0202(5) Uani 1 1 d .
N4 N 0.2552(2) 0.3642(2) 0.4071(2) 0.0204(5) Uani 1 1 d .
N5 N 1.1398(2) 1.2329(2) 0.5657(2) 0.0259(6) Uani 1 1 d .
N6 N 0.5803(2) 0.8730(2) 0.4272(2) 0.0180(5) Uani 1 1 d .
Sb1 Sb 0.307134(18) 0.698221(18) 0.761178(18) 0.02552(8) Uani 1 1 d .
F1 F 0.2326(2) 0.55125(19) 0.6512(2) 0.0499(6) Uani 1 1 d .
F2 F 0.2227(3) 0.7757(3) 0.6708(3) 0.0669(8) Uani 1 1 d .
F3 F 0.1786(2) 0.7156(3) 0.8400(2) 0.0679(9) Uani 1 1 d .
F4 F 0.3813(2) 0.8464(2) 0.8731(2) 0.0567(7) Uani 1 1 d .
F5 F 0.3975(3) 0.6263(3) 0.8510(3) 0.0874(11) Uani 1 1 d .
F6 F 0.4352(2) 0.6898(2) 0.6814(2) 0.0623(7) 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'
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
N6 Ag1 N4 151.89(9) . 2_666
N6 Ag1 N2 116.10(9) . 2_676
N4 Ag1 N2 90.67(9) 2_666 2_676
N6 Ag1 N5 91.95(9) . 2_776
N4 Ag1 N5 91.27(9) 2_666 2_776
N2 Ag1 N5 100.57(9) 2_676 2_776
C2 C1 C6 120.0(3) . .
C3 C2 C1 120.5(3) . .
C2 C3 C4 119.4(3) . .
C3 C4 C5 121.0(3) . .
C4 C5 C6 119.7(3) . .
C5 C6 C1 119.4(3) . .
C5 C6 C7 120.4(3) . .
C1 C6 C7 120.2(3) . .
N1 C7 C8 107.7(3) . .
N1 C7 C6 122.4(3) . .
C8 C7 C6 129.9(3) . .
N3 C8 C7 105.2(3) . .
N3 C9 C10 111.8(2) . .
C11 C10 C14 118.0(3) . .
C11 C10 C9 120.0(3) . .
C14 C10 C9 122.0(3) . .
C10 C11 C12 119.9(3) . .
N6 C12 C11 123.1(3) . .
N6 C12 C22 118.2(3) . .
C11 C12 C22 118.7(3) . .
N6 C13 C14 122.8(3) . .
N6 C13 C15 117.7(3) . .
C14 C13 C15 119.5(3) . .
C10 C14 C13 119.5(3) . .
C16 C15 C13 172.4(3) . .
C15 C16 C17 173.9(3) . .
C21 C17 C18 118.7(3) . .
C21 C17 C16 122.8(3) . .
C18 C17 C16 118.4(3) . .
C19 C18 C17 118.7(3) . .
C20 C19 C18 119.3(3) . .
N4 C20 C19 123.1(3) . .
N4 C21 C17 122.6(3) . .
C23 C22 C12 171.0(3) . .
C22 C23 C26 178.2(3) . .
C25 C24 C28 118.9(3) . .
C24 C25 C26 119.0(3) . .
C25 C26 C27 118.1(3) . .
C25 C26 C23 123.0(3) . .
C27 C26 C23 118.9(3) . .
N5 C27 C26 123.1(3) . .
N5 C28 C24 123.4(3) . .
N2 N1 C7 108.8(2) . .
N1 N2 N3 107.8(2) . .
N1 N2 Ag1 122.41(19) . 2_676
N3 N2 Ag1 129.57(18) . 2_676
C8 N3 N2 110.5(2) . .
C8 N3 C9 129.7(3) . .
N2 N3 C9 119.7(2) . .
C20 N4 C21 117.6(3) . .
C20 N4 Ag1 113.24(19) . 2_666
C21 N4 Ag1 129.0(2) . 2_666
C27 N5 C28 117.5(3) . .
C27 N5 Ag1 123.2(2) . 2_776
C28 N5 Ag1 115.5(2) . 2_776
C12 N6 C13 116.7(2) . .
C12 N6 Ag1 121.15(19) . .
C13 N6 Ag1 121.88(19) . .
F5 Sb1 F1 91.02(14) . .
F5 Sb1 F3 93.19(16) . .
F1 Sb1 F3 89.97(10) . .
F5 Sb1 F2 177.09(13) . .
F1 Sb1 F2 90.97(12) . .
F3 Sb1 F2 88.93(14) . .
F5 Sb1 F4 88.86(14) . .
F1 Sb1 F4 179.44(11) . .
F3 Sb1 F4 89.49(11) . .
F2 Sb1 F4 89.17(13) . .
F5 Sb1 F6 89.54(16) . .
F1 Sb1 F6 92.15(11) . .
F3 Sb1 F6 176.51(13) . .
F2 Sb1 F6 88.27(14) . .
F4 Sb1 F6 88.39(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N6 2.255(2) .
Ag1 N4 2.277(2) 2_666
Ag1 N2 2.403(3) 2_676
Ag1 N5 2.467(3) 2_776
C1 C2 1.392(4) .
C1 C6 1.393(4) .
C2 C3 1.378(5) .
C3 C4 1.380(5) .
C4 C5 1.388(4) .
C5 C6 1.391(4) .
C6 C7 1.469(4) .
C7 N1 1.367(4) .
C7 C8 1.377(4) .
C8 N3 1.340(4) .
C9 N3 1.457(4) .
C9 C10 1.521(4) .
C10 C11 1.378(4) .
C10 C14 1.389(4) .
C11 C12 1.386(4) .
C12 N6 1.356(4) .
C12 C22 1.442(4) .
C13 N6 1.357(4) .
C13 C14 1.393(4) .
C13 C15 1.435(4) .
C15 C16 1.194(4) .
C16 C17 1.440(4) .
C17 C21 1.383(4) .
C17 C18 1.389(5) .
C18 C19 1.379(5) .
C19 C20 1.368(5) .
C20 N4 1.344(4) .
C21 N4 1.345(4) .
C22 C23 1.190(4) .
C23 C26 1.433(4) .
C24 C25 1.379(4) .
C24 C28 1.380(5) .
C25 C26 1.380(4) .
C26 C27 1.403(4) .
C27 N5 1.334(4) .
C28 N5 1.336(4) .
N1 N2 1.305(3) .
N2 N3 1.346(3) .
N2 Ag1 2.403(2) 2_676
N4 Ag1 2.277(2) 2_666
N5 Ag1 2.467(3) 2_776
Sb1 F5 1.844(3) .
Sb1 F1 1.861(2) .
Sb1 F3 1.862(2) .
Sb1 F2 1.871(3) .
Sb1 F4 1.877(2) .
Sb1 F6 1.877(2) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.041 0.500 1.000 240.8 31.2
