#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/4000030.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_4000030
_journal_name_full 'Chemistry of Materials'
_journal_year    2000
loop_
_publ_author_name
'C. Bourgogne'
'Y. Le Fur'
'P. Juen'
'P. Masson'
'J.-F. Nicoud'
'R. Masse'
;
SIR92 (Altomare, et. al. 1993)
;
_symmetry_cell_setting                 orthorhombic
_symmetry_space_group_name_H-M        'P 21 21 21 '
_symmetry_Int_Tables_number            19
_cell_length_a                         10.131(3)
_cell_length_b                         10.131(3)
_cell_length_c                         25.682(6)
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      90
_cell_volume                           2635.9(9)
_cell_formula_units_Z                  4
_cell_measurement_temperature          296.2
_cell_measurement_reflns_used          0
_cell_measurement_theta_min            0.0
_cell_measurement_theta_max            0.0
_symmetry_space_group_name_Hall        ?
loop_
_symmetry_equiv_pos_as_xyz
  '   +x,   +y,   +z'
  '1/2-x,   -y,1/2+z'
  '1/2+x,1/2-y,   -z'
  '   -x,1/2+y,1/2-z'
_publ_section_exptl_prep
;
    ENTER EXPERIMENTAL SECTION
;
_exptl_crystal_description            'sqarred platelet'
_exptl_crystal_colour                 'pale yellow'
_exptl_crystal_size_max                0.37
_exptl_crystal_size_mid                0.35
_exptl_crystal_size_min                0.13
_exptl_crystal_density_diffrn          1.478
_exptl_crystal_density_meas            'not measured'
_chemical_formula_weight               586.41
_chemical_formula_analytical           ?
_chemical_formula_sum                  'C28 H28 O4 P1 I1 '
_chemical_formula_moiety               '[(C7H7O)4 P1] I1'
_chemical_formula_structural           ?
_diffrn_ambient_temperature            296.2
_diffrn_radiation_wavelength           0.5608
_diffrn_radiation_type                 'Ag K\a'
_diffrn_radiation_source              'X-Ray fine focus'
_diffrn_radiation_monochromator        graphite
_diffrn_radiation_detector            'CCD Camera'
_diffrn_measurement_device            'Nonius Kappa-CCD'
_diffrn_measurement_method            ?
_diffrn_standards_number              3
_diffrn_standards_interval_count      0
_diffrn_standards_decay_%             0.00
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
   ? ? ?    ? ? ?    ? ? ?
_diffrn_reflns_number                  15346
_reflns_number_total                   2550
_reflns_number_gt                      2189
_reflns_threshold_expression           I>1.20\s(I)
_diffrn_reflns_av_R_equivalents        0.034
_diffrn_reflns_av_sigmaI/netI          0.099
_diffrn_reflns_limit_h_min             0
_diffrn_reflns_limit_h_max             11
_diffrn_reflns_limit_k_min             0
_diffrn_reflns_limit_k_max             11
_diffrn_reflns_limit_l_min             0
_diffrn_reflns_limit_l_max             30
_diffrn_reflns_theta_min               2.02
_diffrn_reflns_theta_max               19.26
_diffrn_reflns_reduction_process      'Lp corrections applied'
_diffrn_orient_matrix_UB_11            0.00000
_diffrn_orient_matrix_UB_12            0.00000
_diffrn_orient_matrix_UB_13            0.00000
_diffrn_orient_matrix_UB_21            0.00000
_diffrn_orient_matrix_UB_22            0.00000
_diffrn_orient_matrix_UB_23            0.00000
_diffrn_orient_matrix_UB_31            0.00000
_diffrn_orient_matrix_UB_32            0.00000
_diffrn_orient_matrix_UB_33            0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
I 0.68555(5) -0.37392(5) 0.60402(2) 0.0610(1) 1.000   .  Uani d ?
P 0.2798(1) 0.0582(2) 0.62621(6) 0.0318(4) 1.000   .  Uani d ?
O1 0.3844(5) 0.4500(4) 0.4607(2) 0.053(2) 1.000   .  Uani d ?
O2 0.6981(5) -0.0229(4) 0.7849(2) 0.0484(13) 1.000   .  Uani d ?
O3 0.1360(5) -0.4490(5) 0.5267(2) 0.059(2) 1.000   .  Uani d ?
O4 -0.1952(5) 0.2632(5) 0.7337(2) 0.053(1) 1.000   .  Uani d ?
C1 0.3218(6) 0.1655(5) 0.5738(2) 0.031(2) 1.000   .  Uani d ?
C2 0.4143(6) 0.2677(6) 0.5814(2) 0.038(2) 1.000   .  Uani d ?
C3 0.4317(6) 0.3619(7) 0.5419(3) 0.040(2) 1.000   .  Uani d ?
C4 0.3597(5) 0.3530(6) 0.4961(2) 0.034(2) 1.000   .  Uani d ?
C5 0.2745(6) 0.2508(7) 0.4881(2) 0.037(2) 1.000   .  Uani d ?
C6 0.2557(6) 0.1585(6) 0.5271(2) 0.038(2) 1.000   .  Uani d ?
C7 0.2940(8) 0.4696(8) 0.4197(3) 0.059(2) 1.000   .  Uani d ?
C11 0.4121(6) 0.0405(6) 0.6730(2) 0.034(2) 1.000   .  Uani d ?
C12 0.5105(6) -0.0534(6) 0.6666(2) 0.039(2) 1.000   .  Uani d ?
C13 0.6060(6) -0.0690(6) 0.7036(2) 0.037(2) 1.000   .  Uani d ?
C14 0.6045(7) 0.0056(7) 0.7489(2) 0.036(2) 1.000   .  Uani d ?
C15 0.5077(7) 0.1026(7) 0.7550(3) 0.039(2) 1.000   .  Uani d ?
C16 0.4141(6) 0.1191(7) 0.7170(2) 0.039(2) 1.000   .  Uani d ?
C17 0.6992(8) 0.0531(7) 0.8314(3) 0.057(2) 1.000   .  Uani d ?
C21 0.2347(5) -0.0981(5) 0.5987(2) 0.033(2) 1.000   .  Uani d ?
C22 0.3245(7) -0.1664(6) 0.5664(2) 0.043(2) 1.000   .  Uani d ?
C23 0.2874(6) -0.2823(6) 0.5432(3) 0.042(2) 1.000   .  Uani d ?
C24 0.1611(7) -0.3331(6) 0.5513(2) 0.037(2) 1.000   .  Uani d ?
C25 0.0708(7) -0.2676(7) 0.5819(3) 0.046(2) 1.000   .  Uani d ?
C26 0.1082(6) -0.1488(6) 0.6062(3) 0.043(2) 1.000   .  Uani d ?
C27 0.0128(8) -0.5107(7) 0.5372(3) 0.052(2) 1.000   .  Uani d ?
C31 0.1399(5) 0.1281(7) 0.6590(2) 0.034(2) 1.000   .  Uani d ?
C32 0.0923(7) 0.0694(7) 0.7050(3) 0.053(2) 1.000   .  Uani d ?
C33 -0.0199(7) 0.1154(9) 0.7287(3) 0.056(2) 1.000   .  Uani d ?
C34 -0.0869(6) 0.2239(7) 0.7081(2) 0.038(2) 1.000   .  Uani d ?
C35 -0.0389(7) 0.2825(6) 0.6627(3) 0.047(2) 1.000   .  Uani d ?
C36 0.0744(6) 0.2334(6) 0.6392(3) 0.043(2) 1.000   .  Uani d ?
C37 -0.2844(7) 0.3490(8) 0.7071(3) 0.059(2) 1.000   .  Uani d ?
H1 0.4636 0.2740 0.6123 0.076 1.000   .  Uiso c ?
H2 0.4936 0.4308 0.5467 0.076 1.000   .  Uiso c ?
H3 0.2275 0.2426 0.4562 0.076 1.000   .  Uiso c ?
H4 0.1966 0.0871 0.5211 0.076 1.000   .  Uiso c ?
H5 0.2095 0.4894 0.4336 0.076 1.000   .  Uiso c ?
H6 0.3230 0.5409 0.3985 0.076 1.000   .  Uiso c ?
H7 0.2888 0.3916 0.3992 0.076 1.000   .  Uiso c ?
H8 0.5114 -0.1073 0.6361 0.076 1.000   .  Uiso c ?
H9 0.6749 -0.1324 0.6985 0.076 1.000   .  Uiso c ?
H10 0.5077 0.1575 0.7850 0.076 1.000   .  Uiso c ?
H11 0.3485 0.1845 0.7213 0.076 1.000   .  Uiso c ?
H12 0.7002 -0.0066 0.8604 0.076 1.000   .  Uiso c ?
H13 0.7766 0.1055 0.8323 0.076 1.000   .  Uiso c ?
H14 0.6234 0.1061 0.8329 0.076 1.000   .  Uiso c ?
H15 0.4113 -0.1316 0.5608 0.076 1.000   .  Uiso c ?
H16 0.3473 -0.3278 0.5214 0.076 1.000   .  Uiso c ?
H17 -0.0153 -0.3019 0.5871 0.076 1.000   .  Uiso c ?
H18 0.0475 -0.1030 0.6275 0.076 1.000   .  Uiso c ?
H19 -0.0017 -0.5144 0.5737 0.076 1.000   .  Uiso c ?
H20 -0.0564 -0.4584 0.5218 0.076 1.000   .  Uiso c ?
H21 0.0107 -0.5960 0.5228 0.076 1.000   .  Uiso c ?
H22 0.1380 -0.0035 0.7197 0.076 1.000   .  Uiso c ?
H23 -0.0524 0.0736 0.7591 0.076 1.000   .  Uiso c ?
H24 -0.0830 0.3564 0.6483 0.076 1.000   .  Uiso c ?
H25 0.1054 0.2736 0.6079 0.076 1.000   .  Uiso c ?
H26 -0.3342 0.3981 0.7313 0.076 1.000   .  Uiso c ?
H27 -0.2360 0.4069 0.6851 0.076 1.000   .  Uiso c ?
H28 -0.3427 0.2972 0.6861 0.076 1.000   .  Uiso c ?