data_2202110
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o255
_journal_page_last  o257
_publ_section_title
;
(Benzoylmethyl)triphenylphosphonium iodide: supramolecular zigzag chains via
C---H...O hydrogen bonding stabilized by C---H...I interactions
;
loop_
_publ_author_name
  'Mahimaidoss Baby Mariyatra'
  'Balasubramanian Kalyanasundari'
  'Krishanaswamy Panchanatheswaran'
  'Goeta, Andres E.'
_chemical_formula_moiety  'C26 H22 O P +, I -'
_chemical_formula_sum  'C26 H22 I O P'
_chemical_formula_iupac  'C26 H22 O P +, I -'
_chemical_formula_weight  508.31
_chemical_melting_point  'decomposes above 473 K'
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
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'
_cell_length_a  10.870(2)
_cell_length_b  18.932(2)
_cell_length_c  22.135(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  4555.2(11)
_cell_formula_units_Z  8
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.482
_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
  I1 0.340625(13) 0.346975(7) 0.393471(6) 0.02309(5) Uani d . 1 . . I
  P1 0.37220(5) 0.11545(3) 0.32890(2) 0.01544(10) Uani d . 1 . . P
  O1 0.20335(14) 0.17728(8) 0.23889(7) 0.0244(3) Uani d . 1 . . O
  C1 0.39361(19) 0.19780(10) 0.28896(9) 0.0170(4) Uani d . 1 . . C
  H1 0.478(2) 0.1994(11) 0.2761(10) 0.019(6) Uiso d . 1 . . H
  H2 0.383(2) 0.2342(14) 0.3157(12) 0.034(7) Uiso d . 1 . . H
  C2 0.30185(18) 0.20869(10) 0.23813(9) 0.0177(4) Uani d . 1 . . C
  C3 0.33438(19) 0.25922(10) 0.18899(9) 0.0197(4) Uani d . 1 . . C
  C4 0.2558(2) 0.26312(12) 0.13911(10) 0.0258(5) Uani d . 1 . . C
  H4 0.186(2) 0.2312(14) 0.1372(12) 0.034(7) Uiso d . 1 . . H
  C5 0.2815(2) 0.30947(14) 0.09199(11) 0.0325(5) Uani d . 1 . . C
  H5 0.228(3) 0.3097(15) 0.0574(13) 0.045(8) Uiso d . 1 . . H
  C6 0.3850(3) 0.35259(13) 0.09479(12) 0.0347(6) Uani d . 1 . . C
  H6 0.405(3) 0.3839(15) 0.0630(13) 0.041(8) Uiso d . 1 . . H
  C7 0.4641(2) 0.34901(13) 0.14419(11) 0.0313(5) Uani d . 1 . . C
  H7 0.534(2) 0.3784(13) 0.1459(11) 0.028(6) Uiso d . 1 . . H
  C8 0.4391(2) 0.30237(11) 0.19148(10) 0.0241(4) Uani d . 1 . . C
  H8 0.492(2) 0.3014(13) 0.2254(12) 0.030(7) Uiso d . 1 . . H
  C11 0.50269(18) 0.10598(10) 0.37836(9) 0.0177(4) Uani d . 1 . . C
  C12 0.5937(2) 0.05561(12) 0.36804(10) 0.0256(5) Uani d . 1 . . C
  H12 0.587(2) 0.0254(14) 0.3328(12) 0.038(7) Uiso d . 1 . . H
  C13 0.6922(2) 0.04983(15) 0.40828(11) 0.0346(6) Uani d . 1 . . C
  H13 0.753(3) 0.0162(14) 0.4016(12) 0.039(8) Uiso d . 1 . . H
  C14 0.6987(2) 0.09405(13) 0.45788(11) 0.0285(5) Uani d . 1 . . C
  H14 0.760(3) 0.0901(14) 0.4868(12) 0.038(7) Uiso d . 1 . . H
  C15 0.6084(2) 0.14484(12) 0.46803(10) 0.0251(4) Uani d . 1 . . C
  H15 0.613(2) 0.1744(13) 0.5013(11) 0.026(6) Uiso d . 1 . . H
  C16 0.5098(2) 0.15087(11) 0.42866(9) 0.0221(4) Uani d . 1 . . C
  H16 0.449(2) 0.1855(13) 0.4347(11) 0.029(7) Uiso d . 1 . . H
  C21 0.23968(18) 0.11510(10) 0.37758(9) 0.0173(4) Uani d . 1 . . C
  C22 0.15386(19) 0.17010(11) 0.37802(10) 0.0215(4) Uani d . 1 . . C
  H22 0.161(2) 0.2094(13) 0.3497(11) 0.025(6) Uiso d . 1 . . H
  C23 0.0595(2) 0.17014(12) 0.42064(11) 0.0262(5) Uani d . 1 . . C
  H23 0.005(2) 0.2089(13) 0.4204(11) 0.029(7) Uiso d . 1 . . H
  C24 0.0512(2) 0.11619(13) 0.46268(10) 0.0277(5) Uani d . 1 . . C
  H24 -0.009(2) 0.1188(13) 0.4916(12) 0.032(7) Uiso d . 1 . . H
  C25 0.1358(2) 0.06123(13) 0.46219(10) 0.0277(5) Uani d . 1 . . C
  H25 0.129(2) 0.0259(13) 0.4901(12) 0.029(7) Uiso d . 1 . . H
  C26 0.2311(2) 0.06032(11) 0.42026(10) 0.0232(4) Uani d . 1 . . C
  H26 0.290(2) 0.0229(12) 0.4199(10) 0.018(6) Uiso d . 1 . . H
  C31 0.37251(18) 0.04508(10) 0.27484(9) 0.0174(4) Uani d . 1 . . C
  C32 0.2969(2) -0.01413(11) 0.28208(10) 0.0232(4) Uani d . 1 . . C
  H32 0.243(2) -0.0173(12) 0.3164(11) 0.023(6) Uiso d . 1 . . H
  C33 0.3046(2) -0.06942(12) 0.24049(11) 0.0301(5) Uani d . 1 . . C
  H33 0.256(2) -0.1086(13) 0.2457(12) 0.032(7) Uiso d . 1 . . H
  C34 0.3869(2) -0.06619(12) 0.19311(11) 0.0275(5) Uani d . 1 . . C
  H34 0.394(2) -0.1038(13) 0.1675(11) 0.028(7) Uiso d . 1 . . H
  C35 0.4615(2) -0.00716(12) 0.18558(10) 0.0269(5) Uani d . 1 . . C
  H35 0.520(3) -0.0065(14) 0.1517(12) 0.037(7) Uiso d . 1 . . H
  C36 0.4551(2) 0.04867(12) 0.22622(10) 0.0240(4) Uani d . 1 . . C
  H36 0.506(2) 0.0881(13) 0.2208(12) 0.034(7) Uiso d . 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
  I1 0.02751(8) 0.02053(7) 0.02123(7) -0.00078(5) 0.00089(5) -0.00326(5)
  P1 0.0140(2) 0.0163(2) 0.0160(2) -0.00006(18) 0.00037(18) -0.00063(18)
  O1 0.0183(7) 0.0290(8) 0.0261(8) -0.0041(6) -0.0024(6) 0.0027(6)
  C1 0.0169(10) 0.0165(9) 0.0178(9) -0.0009(7) -0.0006(7) 0.0001(7)
  C2 0.0168(9) 0.0176(9) 0.0186(10) 0.0012(7) 0.0009(7) -0.0028(7)
  C3 0.0201(10) 0.0194(9) 0.0196(10) 0.0036(8) 0.0028(8) -0.0005(7)
  C4 0.0240(11) 0.0295(12) 0.0240(11) 0.0030(9) -0.0017(9) 0.0017(9)
  C5 0.0359(14) 0.0373(13) 0.0243(12) 0.0095(11) -0.0013(10) 0.0048(10)
  C6 0.0392(14) 0.0336(13) 0.0312(13) 0.0102(11) 0.0125(10) 0.0116(10)
  C7 0.0296(12) 0.0295(12) 0.0348(13) -0.0007(10) 0.0088(10) 0.0080(10)
  C8 0.0233(11) 0.0227(10) 0.0262(11) -0.0001(8) 0.0019(9) 0.0017(8)
  C11 0.0151(9) 0.0225(9) 0.0155(9) -0.0006(7) -0.0006(7) 0.0021(7)
  C12 0.0240(11) 0.0294(11) 0.0235(11) 0.0074(9) -0.0018(9) -0.0062(9)
  C13 0.0248(12) 0.0458(15) 0.0333(13) 0.0165(11) -0.0057(10) -0.0089(11)
  C14 0.0213(11) 0.0394(13) 0.0248(11) 0.0034(9) -0.0074(9) -0.0018(10)
  C15 0.0246(11) 0.0309(11) 0.0199(10) -0.0009(9) -0.0021(8) -0.0034(9)
  C16 0.0206(10) 0.0246(10) 0.0212(10) 0.0024(9) -0.0009(8) -0.0026(8)
  C21 0.0161(9) 0.0198(9) 0.0162(9) 0.0003(7) 0.0016(7) -0.0027(7)
  C22 0.0210(10) 0.0200(9) 0.0233(10) 0.0012(8) 0.0001(8) -0.0004(8)
  C23 0.0186(11) 0.0299(12) 0.0300(12) 0.0051(9) 0.0031(9) -0.0048(9)
  C24 0.0178(11) 0.0410(13) 0.0243(11) -0.0037(9) 0.0057(9) -0.0045(10)
  C25 0.0271(12) 0.0348(12) 0.0213(11) -0.0028(9) 0.0046(9) 0.0049(9)
  C26 0.0217(11) 0.0243(11) 0.0235(11) 0.0018(9) 0.0020(8) 0.0020(8)
  C31 0.0173(9) 0.0174(9) 0.0174(9) 0.0010(7) -0.0018(7) -0.0025(7)
  C32 0.0226(10) 0.0223(10) 0.0247(11) -0.0027(8) 0.0031(8) -0.0007(8)
  C33 0.0288(12) 0.0234(11) 0.0380(14) -0.0079(9) -0.0008(10) -0.0067(10)
  C34 0.0270(12) 0.0264(11) 0.0292(12) 0.0028(9) -0.0052(9) -0.0106(9)
  C35 0.0240(11) 0.0334(12) 0.0231(11) 0.0021(9) 0.0033(9) -0.0069(9)
  C36 0.0239(11) 0.0252(11) 0.0230(11) -0.0041(9) 0.0037(8) -0.0023(8)
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 C31 . 1.791(2) ?
  P1 C21 . 1.799(2) ?
  P1 C11 . 1.801(2) ?
  P1 C1 . 1.807(2) yes
  O1 C2 . 1.225(2) yes
  C1 C2 . 1.518(3) yes
  C1 H1 . 0.96(2) no
  C1 H2 . 0.92(3) no
  C2 C3 . 1.491(3) ?
  C3 C4 . 1.398(3) ?
  C3 C8 . 1.402(3) ?
  C4 C5 . 1.391(3) ?
  C4 H4 . 0.97(3) ?
  C5 C6 . 1.392(4) ?
  C5 H5 . 0.96(3) ?
  C6 C7 . 1.393(4) ?
  C6 H6 . 0.95(3) ?
  C7 C8 . 1.396(3) ?
  C7 H7 . 0.94(3) ?
  C8 H8 . 0.95(3) ?
  C11 C12 . 1.393(3) ?
  C11 C16 . 1.403(3) ?
  C12 C13 . 1.397(3) ?
  C12 H12 . 0.97(3) ?
  C13 C14 . 1.383(3) ?
  C13 H13 . 0.93(3) ?
  C14 C15 . 1.393(3) ?
  C14 H14 . 0.93(3) ?
  C15 C16 . 1.386(3) ?
  C15 H15 . 0.93(3) ?
  C16 H16 . 0.94(3) ?
  C21 C22 . 1.398(3) ?
  C21 C26 . 1.406(3) ?
  C22 C23 . 1.393(3) ?
  C22 H22 . 0.98(2) ?
  C23 C24 . 1.385(3) ?
  C23 H23 . 0.94(3) ?
  C24 C25 . 1.389(3) ?
  C24 H24 . 0.92(3) ?
  C25 C26 . 1.391(3) ?
  C25 H25 . 0.91(3) ?
  C26 H26 . 0.95(2) ?
  C31 C32 . 1.399(3) ?
  C31 C36 . 1.403(3) ?
  C32 C33 . 1.396(3) ?
  C32 H32 . 0.96(2) ?
  C33 C34 . 1.380(3) ?
  C33 H33 . 0.92(3) ?
  C34 C35 . 1.391(3) ?
  C34 H34 . 0.91(3) ?
  C35 C36 . 1.390(3) ?
  C35 H35 . 0.98(3) ?
  C36 H36 . 0.94(3) ?