data_2PF6
_audit_creation_date               2019-12-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '4(F3 P0.5), 2(C7 H7 N3)'
_chemical_formula_sum              'C14 H14 F12 N6 P2'
_chemical_formula_weight           556.25
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 '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'
 'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     7.8767(6)
_cell_length_b                     9.0304(8)
_cell_length_c                     14.5443(12)
_cell_angle_alpha                  75.627(4)
_cell_angle_beta                   82.233(4)
_cell_angle_gamma                  82.011(4)
_cell_volume                       986.95(14)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      9897
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        68.16
_cell_measurement_theta_min        3.15
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      3.251
_exptl_absorpt_correction_T_max    0.7530
_exptl_absorpt_correction_T_min    0.6476
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0537 before and 0.0342 after correction.
The Ratio of minimum to maximum transmission is 0.8600.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              red
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.872
_exptl_crystal_density_meas        .
_exptl_crystal_density_method      ?
_exptl_crystal_description         'block'
_exptl_crystal_F_000               556
_exptl_crystal_size_max            0.199
_exptl_crystal_size_mid            0.114
_exptl_crystal_size_min            0.086
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0236
_diffrn_reflns_av_unetI/netI       0.0179
_diffrn_reflns_Laue_measured_fraction_full  0.981
_diffrn_reflns_Laue_measured_fraction_max  0.973
_diffrn_reflns_limit_h_max         9
_diffrn_reflns_limit_h_min         -9
_diffrn_reflns_limit_k_max         10
_diffrn_reflns_limit_k_min         -10
_diffrn_reflns_limit_l_max         17
_diffrn_reflns_limit_l_min         -15
_diffrn_reflns_number              14226
_diffrn_reflns_point_group_measured_fraction_full  0.981
_diffrn_reflns_point_group_measured_fraction_max  0.973
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           68.154
_diffrn_reflns_theta_min           3.154
_diffrn_ambient_temperature        100.06
_diffrn_detector_area_resol_mean   8
_diffrn_measured_fraction_theta_full  0.981
_diffrn_measured_fraction_theta_max  0.973
_diffrn_measurement_device_type    'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method         'ω and φ scans'
_diffrn_radiation_monochromator    'Quazar optics'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     microsource
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  3418
_reflns_number_total               3511
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.34A (Bruker, 2017)'
_computing_data_collection         'APEX2 V2017.3 (Bruker, 2017)'
_computing_data_reduction          'Bruker SAINT'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           0.544
_refine_diff_density_min           -0.397
_refine_diff_density_rms           0.048
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.056
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       312
_refine_ls_number_reflns           3511
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0282
_refine_ls_R_factor_gt             0.0277
_refine_ls_restrained_S_all        1.056
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0320P)²+0.6870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0711
_refine_ls_wR_factor_ref           0.0714
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C5(H5), C10(H10), C13(H13), C3(H3), C6(H6), C2(H2), C9(H9)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
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_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 P2 P 0.500000 0.500000 0.500000 0.01624(13) Uani 1 2 d S T P . .
 P3 P 0.000000 0.000000 1.000000 0.01758(13) Uani 1 2 d S T P . .
 P1 P 0.86479(5) 0.61728(5) 0.74115(3) 0.02002(11) Uani 1 1 d . . . . .
 F7 F 0.46271(13) 0.63976(10) 0.55276(6) 0.0247(2) Uani 1 1 d . . . . .
 F8 F 0.50409(12) 0.37874(10) 0.60172(6) 0.0219(2) Uani 1 1 d . . . . .
 F9 F 0.29723(12) 0.49253(11) 0.50449(7) 0.0255(2) Uani 1 1 d . . . . .
 F10 F -0.16288(13) 0.11447(12) 0.96071(7) 0.0341(2) Uani 1 1 d . . . . .
 F5 F 0.80930(14) 0.47467(12) 0.71158(8) 0.0329(2) Uani 1 1 d . . . . .
 F4 F 0.79235(15) 0.73129(12) 0.64806(7) 0.0363(3) Uani 1 1 d . . . . .
 F11 F 0.11596(13) 0.06335(13) 0.90301(7) 0.0336(2) Uani 1 1 d . . . . .
 F1 F 0.93844(14) 0.50387(13) 0.83425(7) 0.0362(3) Uani 1 1 d . . . . .
 F12 F 0.05393(14) 0.12859(13) 1.04480(8) 0.0371(3) Uani 1 1 d . . . . .
 F6 F 0.68057(13) 0.64118(14) 0.79958(7) 0.0363(3) Uani 1 1 d . . . . .
 F3 F 1.05090(14) 0.59723(13) 0.68341(8) 0.0380(3) Uani 1 1 d . . . . .
 F2 F 0.91920(15) 0.75952(13) 0.77318(10) 0.0452(3) Uani 1 1 d . . . . .
 N1 N 0.31244(16) 0.60933(15) 0.83919(9) 0.0189(3) Uani 1 1 d . . . . .
 N6 N 0.34774(17) -0.02922(14) 0.55378(9) 0.0184(3) Uani 1 1 d . . . . .
 N3 N 0.54942(17) -0.10001(16) 0.94239(9) 0.0205(3) Uani 1 1 d . . . . .
 N4 N 1.00305(16) 0.19459(14) 0.65575(9) 0.0177(3) Uani 1 1 d . . . . .
 N5 N 0.47028(17) 0.01352(14) 0.59225(9) 0.0188(3) Uani 1 1 d . . . . .
 N2 N 0.49864(17) 0.04496(15) 0.90347(9) 0.0203(3) Uani 1 1 d . . . . .
 C14 C 0.61844(19) 0.04195(16) 0.53702(10) 0.0168(3) Uani 1 1 d . . . . .
 C11 C 0.75407(19) 0.09370(16) 0.57911(11) 0.0169(3) Uani 1 1 d . . . . .
 C12 C 0.8848(2) 0.17012(17) 0.52032(11) 0.0189(3) Uani 1 1 d . . . . .
 H12 H 0.889084 0.187388 0.452939 0.023 Uiso 1 1 calc R . . . .
 C4 C 0.39546(19) 0.30280(18) 0.91875(11) 0.0191(3) Uani 1 1 d . . . . .
 C5 C 0.4310(2) 0.36228(19) 0.82125(11) 0.0204(3) Uani 1 1 d . . . . .
 H5 H 0.484478 0.296910 0.781089 0.024 Uiso 1 1 calc R . . . .
 C7 C 0.45047(19) 0.14018(18) 0.96204(10) 0.0186(3) Uani 1 1 d . . . . .
 C10 C 0.7507(2) 0.07014(17) 0.67764(11) 0.0193(3) Uani 1 1 d . . . . .
 H10 H 0.661857 0.019239 0.719089 0.023 Uiso 1 1 calc R . . . .
 C13 C 1.0075(2) 0.22042(17) 0.56023(11) 0.0187(3) Uani 1 1 d . . . . .
 H13 H 1.096178 0.273782 0.520259 0.022 Uiso 1 1 calc R . . . .
 C3 C 0.3100(2) 0.40078(19) 0.97484(11) 0.0224(3) Uani 1 1 d . . . . .
 H3 H 0.279702 0.362036 1.041128 0.027 Uiso 1 1 calc R . . . .
 C6 C 0.3885(2) 0.51577(19) 0.78347(11) 0.0207(3) Uani 1 1 d . . . . .
 H6 H 0.413290 0.556428 0.716902 0.025 Uiso 1 1 calc R . . . .
 C1 C 0.2861(2) 0.77670(19) 0.79802(12) 0.0235(3) Uani 1 1 d . . . . .
 H1A H 0.388916 0.823390 0.802439 0.035 Uiso 1 1 calc GR . . . .
 H1B H 0.186159 0.822400 0.833403 0.035 Uiso 1 1 calc GR . . . .
 H1C H 0.265708 0.795321 0.730896 0.035 Uiso 1 1 calc GR . . . .
 C2 C 0.2701(2) 0.55349(19) 0.93351(11) 0.0224(3) Uani 1 1 d . . . . .
 H2 H 0.212122 0.620624 0.971505 0.027 Uiso 1 1 calc R . . . .
 C9 C 0.8775(2) 0.12139(18) 0.71420(11) 0.0203(3) Uani 1 1 d . . . . .
 H9 H 0.876545 0.105021 0.781355 0.024 Uiso 1 1 calc R . . . .
 C8 C 1.1417(2) 0.24346(19) 0.69714(11) 0.0226(3) Uani 1 1 d . . . . .
 H8A H 1.236202 0.160116 0.707041 0.034 Uiso 1 1 calc GR . . . .
 H8B H 1.096018 0.267700 0.758434 0.034 Uiso 1 1 calc GR . . . .
 H8C H 1.184711 0.334889 0.653346 0.034 Uiso 1 1 calc GR . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 P2 F7 1.6077(9) 2_666 ?
 P2 F7 1.6077(9) . ?
 P2 F8 1.6086(8) . ?
 P2 F8 1.6086(8) 2_666 ?
 P2 F9 1.5997(9) 2_666 ?
 P2 F9 1.5998(9) . ?
 P3 F10 1.6054(10) 2_557 ?
 P3 F10 1.6054(10) . ?
 P3 F11 1.5962(10) . ?
 P3 F11 1.5962(10) 2_557 ?
 P3 F12 1.5940(10) . ?
 P3 F12 1.5940(10) 2_557 ?
 P1 F5 1.5865(10) . ?
 P1 F4 1.6038(11) . ?
 P1 F1 1.6055(11) . ?
 P1 F6 1.5953(10) . ?
 P1 F3 1.5987(11) . ?
 P1 F2 1.5983(11) . ?
 N1 C6 1.341(2) . ?
 N1 C1 1.478(2) . ?
 N1 C2 1.352(2) . ?
 N6 N5 1.3230(18) . ?
 N6 C14 1.342(2) 2_656 ?
 N3 N2 1.3198(19) . ?
 N3 C7 1.347(2) 2_657 ?
 N4 C13 1.347(2) . ?
 N4 C9 1.347(2) . ?
 N4 C8 1.481(2) . ?
 N5 C14 1.342(2) . ?
 N2 C7 1.340(2) . ?
 C14 C11 1.481(2) . ?
 C11 C12 1.391(2) . ?
 C11 C10 1.393(2) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.372(2) . ?
 C4 C5 1.391(2) . ?
 C4 C7 1.476(2) . ?
 C4 C3 1.395(2) . ?
 C5 H5 0.9500 . ?
 C5 C6 1.370(2) . ?
 C10 H10 0.9500 . ?
 C10 C9 1.374(2) . ?
 C13 H13 0.9500 . ?
 C3 H3 0.9500 . ?
 C3 C2 1.372(2) . ?
 C6 H6 0.9500 . ?
 C1 H1A 0.9800 . ?
 C1 H1B 0.9800 . ?
 C1 H1C 0.9800 . ?
 C2 H2 0.9500 . ?
 C9 H9 0.9500 . ?
 C8 H8A 0.9800 . ?
 C8 H8B 0.9800 . ?
 C8 H8C 0.9800 . ?

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
 F7 P2 F7 180.0 2_666 . ?
 F7 P2 F8 89.86(4) . 2_666 ?
 F7 P2 F8 90.14(4) . . ?
 F7 P2 F8 90.14(4) 2_666 2_666 ?
 F7 P2 F8 89.86(4) 2_666 . ?
 F8 P2 F8 180.0 . 2_666 ?
 F9 P2 F7 90.09(5) . . ?
 F9 P2 F7 90.08(5) 2_666 2_666 ?
 F9 P2 F7 89.92(5) 2_666 . ?
 F9 P2 F7 89.92(5) . 2_666 ?
 F9 P2 F8 90.01(5) 2_666 . ?
 F9 P2 F8 89.99(5) 2_666 2_666 ?
 F9 P2 F8 89.99(5) . . ?
 F9 P2 F8 90.01(5) . 2_666 ?
 F9 P2 F9 180.0 2_666 . ?
 F10 P3 F10 180.0 . 2_557 ?
 F11 P3 F10 90.32(5) . . ?
 F11 P3 F10 89.68(5) . 2_557 ?
 F11 P3 F10 90.32(5) 2_557 2_557 ?
 F11 P3 F10 89.68(5) 2_557 . ?
 F11 P3 F11 180.0 . 2_557 ?
 F12 P3 F10 90.14(6) 2_557 2_557 ?
 F12 P3 F10 90.14(6) . . ?
 F12 P3 F10 89.86(6) 2_557 . ?
 F12 P3 F10 89.86(6) . 2_557 ?
 F12 P3 F11 89.99(6) . 2_557 ?
 F12 P3 F11 90.01(6) . . ?
 F12 P3 F11 89.99(6) 2_557 . ?
 F12 P3 F11 90.01(6) 2_557 2_557 ?
 F12 P3 F12 180.00(7) . 2_557 ?
 F5 P1 F4 90.42(6) . . ?
 F5 P1 F1 89.90(6) . . ?
 F5 P1 F6 90.53(6) . . ?
 F5 P1 F3 91.03(6) . . ?
 F5 P1 F2 178.82(7) . . ?
 F4 P1 F1 179.59(7) . . ?
 F6 P1 F4 89.57(6) . . ?
 F6 P1 F1 90.68(6) . . ?
 F6 P1 F3 178.45(7) . . ?
 F6 P1 F2 88.68(6) . . ?
 F3 P1 F4 90.42(6) . . ?
 F3 P1 F1 89.32(6) . . ?
 F2 P1 F4 90.46(6) . . ?
 F2 P1 F1 89.23(6) . . ?
 F2 P1 F3 89.77(7) . . ?
 C6 N1 C1 119.31(13) . . ?
 C6 N1 C2 120.77(14) . . ?
 C2 N1 C1 119.77(13) . . ?
 N5 N6 C14 117.58(13) . 2_656 ?
 N2 N3 C7 117.27(13) . 2_657 ?
 C13 N4 C8 119.32(13) . . ?
 C9 N4 C13 121.16(13) . . ?
 C9 N4 C8 119.49(13) . . ?
 N6 N5 C14 117.33(13) . . ?
 N3 N2 C7 117.54(13) . . ?
 N6 C14 N5 125.08(14) 2_656 . ?
 N6 C14 C11 117.48(13) 2_656 . ?
 N5 C14 C11 117.43(13) . . ?
 C12 C11 C14 120.20(14) . . ?
 C12 C11 C10 119.00(14) . . ?
 C10 C11 C14 120.78(14) . . ?
 C11 C12 H12 120.2 . . ?
 C13 C12 C11 119.59(14) . . ?
 C13 C12 H12 120.2 . . ?
 C5 C4 C7 120.55(14) . . ?
 C5 C4 C3 118.60(15) . . ?
 C3 C4 C7 120.83(14) . . ?
 C4 C5 H5 120.2 . . ?
 C6 C5 C4 119.59(15) . . ?
 C6 C5 H5 120.2 . . ?
 N3 C7 C4 117.06(14) 2_657 . ?
 N2 C7 N3 125.20(15) . 2_657 ?
 N2 C7 C4 117.73(13) . . ?
 C11 C10 H10 120.4 . . ?
 C9 C10 C11 119.22(14) . . ?
 C9 C10 H10 120.4 . . ?
 N4 C13 C12 120.38(14) . . ?
 N4 C13 H13 119.8 . . ?
 C12 C13 H13 119.8 . . ?
 C4 C3 H3 120.3 . . ?
 C2 C3 C4 119.47(14) . . ?
 C2 C3 H3 120.3 . . ?
 N1 C6 C5 120.88(14) . . ?
 N1 C6 H6 119.6 . . ?
 C5 C6 H6 119.6 . . ?
 N1 C1 H1A 109.5 . . ?
 N1 C1 H1B 109.5 . . ?
 N1 C1 H1C 109.5 . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.5 . . ?
 H1B C1 H1C 109.5 . . ?
 N1 C2 C3 120.58(15) . . ?
 N1 C2 H2 119.7 . . ?
 C3 C2 H2 119.7 . . ?
 N4 C9 C10 120.63(14) . . ?
 N4 C9 H9 119.7 . . ?
 C10 C9 H9 119.7 . . ?
 N4 C8 H8A 109.5 . . ?
 N4 C8 H8B 109.5 . . ?
 N4 C8 H8C 109.5 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?

_olex2_submission_special_instructions  'No special instructions were received'
