data_2202143
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o190
_journal_page_last  o192
_publ_section_title
;
Bis(4-dimethylaminopyridinium) 1,2-difluorodiphosphate
;
loop_
_publ_author_name
  'Radek Sluka'
  'Marek Ne\<cas'
  'Milo\<s \<Cern\'ik'
_chemical_name_common
;
bis(4-dimethylaminopyridinium) 1,2-difluorodiphosphate
;
_chemical_formula_moiety  '2C7 H11 N2 1+, F2 O5 P2 2-'
_chemical_formula_sum  'C14 H22 F2 N4 O5 P2'
_chemical_formula_iupac  '2C7 H11 N2 1+, F2 O5 P2 2-'
_chemical_formula_weight  426.30
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  8.386(2)
_cell_length_b  31.076(6)
_cell_length_c  7.0720(10)
_cell_angle_alpha  90.00
_cell_angle_beta  92.13(3)
_cell_angle_gamma  90.00
_cell_volume  1841.7(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.537
_diffrn_ambient_temperature  120(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  P1 0.50995(9) 0.39336(3) 0.38213(11) 0.0174(3) Uani d . 1 . . P
  P2 0.29290(9) 0.36514(3) 0.07473(12) 0.0190(3) Uani d . 1 . . P
  F1 0.4704(2) 0.36060(6) 0.5421(3) 0.0330(5) Uani d . 1 . . F
  F2 0.3839(2) 0.39260(7) -0.0731(3) 0.0362(5) Uani d . 1 . . F
  O1 0.5207(2) 0.43656(7) 0.4706(3) 0.0210(5) Uani d . 1 . . O
  O2 0.6431(2) 0.37618(7) 0.2761(3) 0.0260(6) Uani d . 1 . . O
  O3 0.3633(3) 0.32172(7) 0.0799(4) 0.0300(6) Uani d . 1 . . O
  O4 0.1210(3) 0.37169(7) 0.0402(3) 0.0264(6) Uani d . 1 . . O
  O5 0.3443(2) 0.39163(7) 0.2633(3) 0.0260(6) Uani d . 1 . . O
  N3 0.7739(3) 0.48075(8) 0.3380(4) 0.0196(6) Uani d . 1 . . N
  H3 0.6853 0.4693 0.3778 0.024 Uiso calc R 1 . . H
  N4 1.1937(3) 0.53510(8) 0.1725(4) 0.0173(6) Uani d . 1 . . N
  C10 1.0560(3) 0.51725(10) 0.2224(4) 0.0158(7) Uani d . 1 . . C
  C11 0.9173(3) 0.54253(10) 0.2518(4) 0.0180(7) Uani d . 1 . . C
  H11 0.9193 0.5727 0.2301 0.022 Uiso calc R 1 . . H
  C8 0.8998(4) 0.45539(11) 0.3049(4) 0.0207(7) Uani d . 1 . . C
  H8 0.8905 0.4251 0.3207 0.025 Uiso calc R 1 . . H
  C12 0.7821(4) 0.52348(10) 0.3109(4) 0.0188(7) Uani d . 1 . . C
  H12 0.6914 0.5408 0.3335 0.023 Uiso calc R 1 . . H
  C9 1.0396(4) 0.47221(10) 0.2494(4) 0.0186(7) Uani d . 1 . . C
  H9 1.1274 0.4537 0.2284 0.022 Uiso calc R 1 . . H
  C14 1.2105(4) 0.58139(10) 0.1459(5) 0.0240(7) Uani d . 1 . . C
  H14A 1.1132 0.5928 0.0834 0.036 Uiso calc R 1 . . H
  H14B 1.3019 0.5871 0.0671 0.036 Uiso calc R 1 . . H
  H14C 1.2278 0.5953 0.2692 0.036 Uiso calc R 1 . . H
  C13 1.3379(4) 0.50879(11) 0.1593(5) 0.0233(7) Uani d . 1 . . C
  H13A 1.3621 0.4949 0.2815 0.035 Uiso calc R 1 . . H
  H13B 1.4276 0.5271 0.1258 0.035 Uiso calc R 1 . . H
  H13C 1.3204 0.4867 0.0618 0.035 Uiso calc R 1 . . H
  N1 0.6680(3) 0.29100(10) 0.0629(4) 0.0279(7) Uani d . 1 . . N
  H1 0.5869 0.3088 0.0712 0.033 Uiso calc R 1 . . H
  N2 1.0459(3) 0.20659(8) 0.0372(4) 0.0221(6) Uani d . 1 . . N
  C2 0.7634(4) 0.21968(11) 0.0417(5) 0.0247(8) Uani d . 1 . . C
  H2 0.7410 0.1897 0.0345 0.030 Uiso calc R 1 . . H
  C4 0.9458(4) 0.27985(10) 0.0512(4) 0.0206(7) Uani d . 1 . . C
  H4 1.0503 0.2916 0.0492 0.025 Uiso calc R 1 . . H
  C5 0.8176(4) 0.30645(11) 0.0620(4) 0.0244(8) Uani d . 1 . . C
  H5 0.8342 0.3367 0.0691 0.029 Uiso calc R 1 . . H
  C3 0.9236(4) 0.23451(10) 0.0429(4) 0.0190(7) Uani d . 1 . . C
  C1 0.6425(4) 0.24865(12) 0.0510(5) 0.0285(8) Uani d . 1 . . C
  H1A 0.5357 0.2384 0.0490 0.034 Uiso calc R 1 . . H
  C6 1.2130(4) 0.21998(12) 0.0482(6) 0.0309(9) Uani d . 1 . . C
  H6A 1.2189 0.2514 0.0573 0.046 Uiso calc R 1 . . H
  H6B 1.2660 0.2104 -0.0656 0.046 Uiso calc R 1 . . H
  H6C 1.2662 0.2071 0.1602 0.046 Uiso calc R 1 . . H
  C7 1.0196(4) 0.16017(10) 0.0342(6) 0.0312(9) Uani d . 1 . . C
  H7A 0.9854 0.1507 0.1585 0.047 Uiso calc R 1 . . H
  H7B 1.1190 0.1455 0.0044 0.047 Uiso calc R 1 . . H
  H7C 0.9368 0.1531 -0.0623 0.047 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  P1 0.0133(4) 0.0160(4) 0.0230(5) -0.0004(3) 0.0009(3) -0.0009(3)
  P2 0.0151(4) 0.0159(4) 0.0256(5) -0.0001(3) -0.0019(3) -0.0003(3)
  F1 0.0377(12) 0.0268(11) 0.0347(12) -0.0080(9) 0.0026(9) 0.0079(9)
  F2 0.0300(11) 0.0439(13) 0.0351(12) -0.0035(9) 0.0051(9) 0.0121(10)
  O1 0.0179(11) 0.0181(11) 0.0271(13) -0.0020(9) 0.0041(9) -0.0035(9)
  O2 0.0142(11) 0.0270(13) 0.0369(14) 0.0002(9) 0.0024(10) -0.0076(11)
  O3 0.0190(12) 0.0190(12) 0.0514(16) 0.0034(9) -0.0057(11) -0.0072(11)
  O4 0.0170(12) 0.0215(12) 0.0400(14) 0.0000(9) -0.0058(10) -0.0008(10)
  O5 0.0144(11) 0.0299(13) 0.0336(13) 0.0029(9) -0.0023(10) -0.0119(11)
  N3 0.0146(13) 0.0257(15) 0.0187(14) -0.0049(11) 0.0014(10) 0.0005(12)
  N4 0.0141(13) 0.0167(13) 0.0212(14) 0.0014(10) 0.0004(10) 0.0009(11)
  C10 0.0128(15) 0.0253(17) 0.0092(14) 0.0007(12) -0.0002(12) -0.0007(13)
  C11 0.0177(16) 0.0171(16) 0.0192(16) 0.0014(13) -0.0003(13) -0.0010(13)
  C8 0.0256(17) 0.0183(16) 0.0178(16) -0.0014(13) -0.0019(13) 0.0028(13)
  C12 0.0140(15) 0.0236(17) 0.0187(16) 0.0000(13) -0.0008(12) -0.0029(13)
  C9 0.0176(16) 0.0189(16) 0.0190(16) 0.0053(13) -0.0014(13) -0.0016(13)
  C14 0.0192(17) 0.0199(17) 0.0328(19) -0.0015(13) 0.0010(14) 0.0035(15)
  C13 0.0137(16) 0.0307(19) 0.0255(17) 0.0045(13) 0.0014(13) -0.0034(15)
  N1 0.0218(15) 0.0319(17) 0.0302(16) 0.0112(12) 0.0043(12) 0.0015(13)
  N2 0.0151(13) 0.0180(14) 0.0333(16) 0.0019(11) 0.0024(12) -0.0009(12)
  C2 0.0224(17) 0.0185(17) 0.0334(19) -0.0032(13) 0.0010(15) -0.0007(15)
  C4 0.0214(17) 0.0178(16) 0.0226(17) -0.0017(13) 0.0025(13) -0.0020(13)
  C5 0.0313(19) 0.0195(17) 0.0227(18) 0.0044(14) 0.0052(15) -0.0007(14)
  C3 0.0201(17) 0.0199(17) 0.0170(15) 0.0016(13) 0.0005(13) -0.0016(13)
  C1 0.0164(17) 0.035(2) 0.034(2) -0.0007(14) -0.0009(14) -0.0011(16)
  C6 0.0175(17) 0.0285(19) 0.047(2) 0.0014(14) 0.0021(16) -0.0038(17)
  C7 0.0281(19) 0.0201(18) 0.046(2) 0.0061(15) 0.0053(16) -0.0001(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  P1 O2 . 1.468(2) ?
  P1 O1 . 1.483(2) ?
  P1 F1 . 1.567(2) ?
  P1 O5 . 1.598(2) ?
  P2 O4 . 1.468(2) ?
  P2 O3 . 1.473(2) ?
  P2 F2 . 1.569(2) ?
  P2 O5 . 1.612(2) ?
  N3 C12 . 1.344(4) ?
  N3 C8 . 1.345(4) ?
  N3 H3 . 0.8800 ?
  N4 C10 . 1.340(4) ?
  N4 C14 . 1.458(4) ?
  N4 C13 . 1.465(4) ?
  C10 C9 . 1.420(4) ?
  C10 C11 . 1.426(4) ?
  C11 C12 . 1.358(4) ?
  C11 H11 . 0.9500 ?
  C8 C9 . 1.355(4) ?
  C8 H8 . 0.9500 ?
  C12 H12 . 0.9500 ?
  C9 H9 . 0.9500 ?
  C14 H14A . 0.9800 ?
  C14 H14B . 0.9800 ?
  C14 H14C . 0.9800 ?
  C13 H13A . 0.9800 ?
  C13 H13B . 0.9800 ?
  C13 H13C . 0.9800 ?
  N1 C1 . 1.336(4) ?
  N1 C5 . 1.343(4) ?
  N1 H1 . 0.8800 ?
  N2 C3 . 1.345(4) ?
  N2 C7 . 1.459(4) ?
  N2 C6 . 1.461(4) ?
  C2 C1 . 1.360(5) ?
  C2 C3 . 1.419(4) ?
  C2 H2 . 0.9500 ?
  C4 C5 . 1.360(4) ?
  C4 C3 . 1.422(4) ?
  C4 H4 . 0.9500 ?
  C5 H5 . 0.9500 ?
  C1 H1A . 0.9500 ?
  C6 H6A . 0.9800 ?
  C6 H6B . 0.9800 ?
  C6 H6C . 0.9800 ?
  C7 H7A . 0.9800 ?
  C7 H7B . 0.9800 ?
  C7 H7C . 0.9800 ?