#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:20:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179447 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/44/4334431.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_4334431
loop_
_publ_author_name
'B. Nisar Ahamed'
'Ranjan Dutta'
'Pradyut Ghosh'
_publ_section_title
;
 Role of Wingtip Substituents on Benzene-Platform-Based Tetrapodal Ligands
 toward the Formation of a Self-Assembled Silver Carbene Cage
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4269
_journal_page_last               4276
_journal_paper_doi               10.1021/ic302184h
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C26 H34 F24 N8 P4'
_chemical_formula_weight         1038.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                90.00
_cell_formula_units_Z            59
_cell_length_a                   17.744(3)
_cell_length_b                   9.3401(15)
_cell_length_c                   25.063(4)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.30
_cell_volume                     4153.7(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    PLATON
_computing_publication_material  'MERCURY 2.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            44580
_diffrn_reflns_theta_full        29.24
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2242
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.0814
_refine_ls_shift/su_max          0.536
_refine_ls_shift/su_mean         0.062
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1511P)²+4.8217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2323
_refine_ls_wR_factor_ref         0.2987
_reflns_number_gt                2741
_reflns_number_total             5447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302184h_si_002_1.cif
_cod_data_source_block           L1.4PF6
_cod_database_code               4334431
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, 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_assembly
_atom_site_disorder_group
F1 F 0.1627(9) 0.325(3) 0.5095(4) 0.182(7) Uani 0.53(2) 1 d P A 1
F2 F 0.0731(13) 0.407(3) 0.4878(10) 0.185(10) Uani 0.53(2) 1 d P A 1
F3 F 0.1948(11) 0.508(2) 0.4635(12) 0.189(10) Uani 0.53(2) 1 d P A 1
F4 F 0.0989(7) 0.2764(19) 0.4132(9) 0.138(7) Uani 0.53(2) 1 d P A 1
F5 F 0.2142(9) 0.340(2) 0.4169(7) 0.143(7) Uani 0.53(2) 1 d P A 1
F6 F 0.1220(14) 0.4993(15) 0.4197(9) 0.180(9) Uani 0.53(2) 1 d P A 1
F1B F 0.1705(8) 0.2371(15) 0.4838(9) 0.138(7) Uani 0.47(2) 1 d P A 2
F2B F 0.0754(12) 0.450(3) 0.4743(12) 0.165(11) Uani 0.47(2) 1 d P A 2
F3B F 0.1920(7) 0.472(2) 0.4911(8) 0.125(7) Uani 0.47(2) 1 d P A 2
F5B F 0.2169(6) 0.307(3) 0.4309(9) 0.146(9) Uani 0.47(2) 1 d P A 2
F6B F 0.1259(13) 0.429(3) 0.3975(9) 0.182(9) Uani 0.47(2) 1 d P A 2
F4B F 0.0933(7) 0.2424(12) 0.4428(6) 0.094(3) Uani 0.47(2) 1 d P A 2
P1 P 0.14542(6) 0.37485(11) 0.45314(5) 0.0635(4) Uani 1 1 d . . .
P2 P 0.11943(8) 0.44013(18) 0.20888(5) 0.0792(5) Uani 1 1 d . . .
N3 N 0.08159(19) 0.8351(3) 0.37833(12) 0.0555(8) Uani 1 1 d . . .
N2 N 0.13833(18) 0.7466(4) 0.55789(13) 0.0577(8) Uani 1 1 d . . .
N1 N 0.1057(2) 0.6269(4) 0.62762(15) 0.0730(11) Uani 1 1 d . . .
N4 N 0.1581(2) 0.9663(4) 0.33361(14) 0.0673(10) Uani 1 1 d . . .
C7 C 0.0135(2) 0.8967(4) 0.46127(14) 0.0497(8) Uani 1 1 d . . .
C6 C 0.0639(2) 0.9138(4) 0.50276(14) 0.0509(9) Uani 1 1 d . . .
C8 C -0.0495(2) 0.9834(4) 0.45919(14) 0.0516(9) Uani 1 1 d . . .
H8 H -0.0833 0.9720 0.4311 0.062 Uiso 1 1 calc R . .
C12 C 0.1533(3) 0.8376(5) 0.30854(17) 0.0704(12) Uani 1 1 d . . .
H12 H 0.1786 0.8115 0.2775 0.085 Uiso 1 1 calc R . .
C3 C 0.1820(3) 0.6330(7) 0.6265(2) 0.097(2) Uani 1 1 d . . .
H3 H 0.2143 0.5917 0.6514 0.117 Uiso 1 1 calc R . .
C2 C 0.0815(2) 0.6957(5) 0.58526(18) 0.0693(12) Uani 1 1 d . . .
H2 H 0.0311 0.7067 0.5760 0.083 Uiso 1 1 calc R . .
C10 C 0.1145(3) 0.9610(4) 0.37569(17) 0.0664(12) Uani 1 1 d . . .
H10 H 0.1078 1.0350 0.4000 0.080 Uiso 1 1 calc R . .
C9 C 0.0240(3) 0.7878(4) 0.41723(17) 0.0665(11) Uani 1 1 d . . .
H9A H 0.0392 0.6971 0.4327 0.080 Uiso 1 1 calc R . .
H9B H -0.0236 0.7734 0.3989 0.080 Uiso 1 1 calc R . .
C4 C 0.2026(3) 0.7071(7) 0.5844(2) 0.0881(17) Uani 1 1 d . . .
H4 H 0.2518 0.7288 0.5744 0.106 Uiso 1 1 calc R . .
C11 C 0.1062(3) 0.7558(5) 0.33602(18) 0.0714(12) Uani 1 1 d . . .
H11 H 0.0925 0.6621 0.3280 0.086 Uiso 1 1 calc R . .
C5 C 0.1351(3) 0.8234(6) 0.50715(19) 0.0782(14) Uani 1 1 d . . .
H5A H 0.1364 0.7550 0.4780 0.094 Uiso 1 1 calc R . .
H5B H 0.1789 0.8848 0.5040 0.094 Uiso 1 1 calc R . .
C1 C 0.0572(4) 0.5630(9) 0.6695(3) 0.119(2) Uani 1 1 d . . .
H1A H 0.0597 0.6205 0.7012 0.179 Uiso 1 1 calc R . .
H1B H 0.0745 0.4679 0.6773 0.179 Uiso 1 1 calc R . .
H1C H 0.0061 0.5591 0.6570 0.179 Uiso 1 1 calc R . .
C13 C 0.2060(4) 1.0885(8) 0.3188(3) 0.128(3) Uani 1 1 d . . .
H13A H 0.1938 1.1692 0.3409 0.192 Uiso 1 1 calc R . .
H13B H 0.1974 1.1126 0.2820 0.192 Uiso 1 1 calc R . .
H13C H 0.2580 1.0634 0.3237 0.192 Uiso 1 1 calc R . .
F10 F 0.1465(3) 0.4293(11) 0.15168(16) 0.248(5) Uani 1 1 d . . .
F12 F 0.1947(2) 0.3720(6) 0.22779(15) 0.151(2) Uani 1 1 d . . .
F11 F 0.0765(4) 0.3037(7) 0.2069(4) 0.257(4) Uani 1 1 d . . .
F7 F 0.0982(4) 0.4632(8) 0.2660(2) 0.209(3) Uani 1 1 d . . .
F9 F 0.0467(3) 0.5087(8) 0.1855(3) 0.215(3) Uani 1 1 d . . .
F8 F 0.1587(5) 0.5862(8) 0.2141(3) 0.242(4) 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'
P P 0.1023 0.0942 '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
P1 F1 F2 54.9(9) .
P1 F2 F1 52.0(8) .
P1 F3 F6 54.6(9) .
P1 F6 F3 57.3(10) .
P1 F1B F5B 55.7(7) .
P1 F5B F1B 57.9(8) .
F6 P1 F1 144.8(16) .
F6 P1 F6B 33.2(10) .
F1 P1 F6B 178(2) .
F6 P1 F5B 110.6(13) .
F1 P1 F5B 92.6(14) .
F6B P1 F5B 89.6(12) .
F6 P1 F3 68.0(15) .
F1 P1 F3 88.5(10) .
F6B P1 F3 90.8(17) .
F5B P1 F3 85.7(11) .
F6 P1 F2B 67.1(14) .
F1 P1 F2B 88.9(17) .
F6B P1 F2B 88.9(14) .
F5B P1 F2B 177.2(14) .
F3 P1 F2B 92.0(12) .
F6 P1 F5 93.1(11) .
F1 P1 F5 108.7(12) .
F6B P1 F5 73.3(12) .
F5B P1 F5 17.6(13) .
F3 P1 F5 79.8(11) .
F2B P1 F5 160.1(14) .
F6 P1 F3B 92.1(13) .
F1 P1 F3B 60.0(9) .
F6B P1 F3B 119.1(16) .
F5B P1 F3B 91.5(7) .
F3 P1 F3B 28.8(11) .
F2B P1 F3B 87.2(10) .
F5 P1 F3B 93.7(9) .
F6 P1 F1B 175.3(14) .
F1 P1 F1B 40.0(6) .
F6B P1 F1B 142.1(19) .
F5B P1 F1B 66.4(13) .
F3 P1 F1B 114.7(9) .
F2B P1 F1B 116.0(15) .
F5 P1 F1B 83.8(10) .
F3B P1 F1B 91.6(8) .
F6 P1 F2 86.3(13) .
F1 P1 F2 73.1(14) .
F6B P1 F2 104.9(14) .
F5B P1 F2 163.0(14) .
F3 P1 F2 102.5(14) .
F2B P1 F2 19.5(19) .
F5 P1 F2 177.2(13) .
F3B P1 F2 89.1(12) .
F1B P1 F2 96.6(13) .
F6 P1 F4B 111.0(10) .
F1 P1 F4B 91.9(12) .
F6B P1 F4B 88.7(9) .
F5B P1 F4B 95.7(9) .
F3 P1 F4B 178.5(9) .
F2B P1 F4B 86.5(11) .
F5 P1 F4B 101.5(9) .
F3B P1 F4B 151.3(13) .
F1B P1 F4B 66.4(10) .
F2 P1 F4B 76.2(11) .
F6 P1 F4 87.3(9) .
F1 P1 F4 120.9(16) .
F6B P1 F4 60.0(9) .
F5B P1 F4 87.7(7) .
F3 P1 F4 150.1(19) .
F2B P1 F4 93.6(10) .
F5 P1 F4 85.3(11) .
F3B P1 F4 178.8(15) .
F1B P1 F4 88.9(15) .
F2 P1 F4 92.0(12) .
F4B P1 F4 29.8(7) .
F11 P2 F7 91.5(5) .
F11 P2 F10 94.2(5) .
F7 P2 F10 174.2(4) .
F11 P2 F8 175.2(6) .
F7 P2 F8 84.6(4) .
F10 P2 F8 89.7(5) .
F11 P2 F12 95.7(4) .
F7 P2 F12 89.1(3) .
F10 P2 F12 89.3(3) .
F8 P2 F12 87.0(4) .
F11 P2 F9 85.1(4) .
F7 P2 F9 95.2(4) .
F10 P2 F9 86.3(3) .
F8 P2 F9 92.5(4) .
F12 P2 F9 175.6(3) .
C10 N3 C11 107.7(3) .
C10 N3 C9 127.3(3) .
C11 N3 C9 124.8(4) .
C2 N2 C4 106.8(4) .
C2 N2 C5 127.2(3) .
C4 N2 C5 125.9(4) .
C2 N1 C3 106.8(4) .
C2 N1 C1 125.5(4) .
C3 N1 C1 127.6(4) .
C10 N4 C12 107.6(4) .
C10 N4 C13 125.1(4) .
C12 N4 C13 127.3(4) .
C8 C7 C6 119.0(3) .
C8 C7 C9 117.8(4) .
C6 C7 C9 123.2(4) .
C8 C6 C7 118.8(3) 5_576
C8 C6 C5 119.4(4) 5_576
C7 C6 C5 121.8(4) .
C6 C8 C7 122.2(3) 5_576
C11 C12 N4 108.0(4) .
C4 C3 N1 108.5(4) .
N2 C2 N1 110.5(4) .
N4 C10 N3 109.7(3) .
N3 C9 C7 111.4(3) .
C3 C4 N2 107.4(4) .
C12 C11 N3 107.0(4) .
N2 C5 C6 111.6(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 P1 1.519(11) .
F1 F2 1.85(3) .
F2 P1 1.579(17) .
F3 P1 1.540(14) .
F3 F6 1.70(4) .
F4 P1 1.590(11) .
F5 P1 1.556(14) .
F6 P1 1.492(13) .
F1B P1 1.564(8) .
F1B F5B 1.69(3) .
F2B P1 1.521(14) .
F3B P1 1.553(12) .
F5B P1 1.526(13) .
F6B P1 1.525(15) .
F4B P1 1.566(11) .
P2 F11 1.486(5) .
P2 F7 1.496(5) .
P2 F10 1.515(4) .
P2 F8 1.538(6) .
P2 F12 1.553(4) .
P2 F9 1.555(5) .
N3 C10 1.314(5) .
N3 C11 1.365(5) .
N3 C9 1.480(5) .
N2 C2 1.309(6) .
N2 C4 1.370(5) .
N2 C5 1.461(6) .
N1 C2 1.313(5) .
N1 C3 1.355(7) .
N1 C1 1.481(7) .
N4 C10 1.309(5) .
N4 C12 1.359(6) .
N4 C13 1.470(7) .
C7 C8 1.381(5) .
C7 C6 1.382(5) .
C7 C9 1.512(5) .
C6 C8 1.377(5) 5_576
C6 C5 1.523(5) .
C8 C6 1.377(5) 5_576
C12 C11 1.326(6) .
C3 C4 1.314(8) .
