#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002009.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_2002009
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1993
_journal_volume 49
_journal_page_first 388
_journal_page_last 391
loop_
_publ_author_name
'Belanger, S.'
'Beauchamp, A.L.'
_chemical_formula_moiety 'C20 H20 P1 1+,I3 1-'
_chemical_formula_sum 'C20 H20 I3 P1'
_chemical_formula_weight 672.07
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_symmetry_space_group_name_Hall '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-1/2+x,1/2-y,-1/2+z
_cell_length_a 11.749(3)
_cell_length_b 12.028(2)
_cell_length_c 15.652(6)
_cell_angle_alpha 90
_cell_angle_beta 93.26(3)
_cell_angle_gamma 90
_cell_volume 2208.2(11)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 10.0
_cell_measurement_theta_max 12.5
_cell_measurement_temperature 298
_exptl_crystal_description 'Thin plates'
_exptl_crystal_colour 'Orange'
_exptl_crystal_size_max 0.39
_exptl_crystal_size_mid 0.21
_exptl_crystal_size_min 0.01
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 2.021
_exptl_crystal_density_meas 1.98
_exptl_absorpt_coefficient_mu 34.4
_exptl_absorpt_correction_type 'Gaussian integration (10x10x10)'
_exptl_absorpt_correction_T_min 0.08
_exptl_absorpt_correction_T_max 0.71
_diffrn_radiation_type 'CuK\a'
_diffrn_radiation_wavelength 1.54178
_diffrn_measurement_device 'Enraf-Nonius CAD-4'
_diffrn_measurement_method '\w/2\q'
_diffrn_reflns_number 4330
_diffrn_reflns_av_R_equivalents 0.031
_diffrn_reflns_theta_max 70
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_limit_l_max 19
_diffrn_standards_number 7
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time 60
_diffrn_standards_decay_% 3
_reflns_number_total 4179
_reflns_number_observed 2181
_reflns_observed_criterion I>=3\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.049
_refine_ls_wR_factor_obs 0.048
_refine_ls_goodness_of_fit_obs 1.73
_refine_ls_number_reflns 2181
_refine_ls_number_parameters 343
_refine_ls_hydrogen_treatment 'Hydrogen positions calculated'
_refine_ls_weighting_scheme '1/\s^2^(F)+0.0001F^2^'
_refine_ls_shift/esd_max 0.01
_refine_diff_density_max 0.29
_refine_diff_density_min -0.37
_refine_ls_extinction_coef ?
_atom_type_scat_source
; Cromer & Liberman (1970) and for the H atoms,
Stewart, Davidson & Simpson (1965)
;
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
I(1) .37537(8) .21798(10) .30044(6) .067
I(2) .53710(7) .28920(9) .43707(6) .050
I(3) .69645(9) .35166(11) .58142(7) .079
P .8633(3) .1349(3) .2742(2) .040
C(4) .9740(12) .0365(12) .2489(9) .056
C(5) 1.0569(13) .0102(13) .3234(10) .071
C(11) .9265(10) .2624(10) .3131(7) .033
C(12) 1.0319(10) .2960(12) .2842(8) .046
C(13) 1.0772(12) .3976(13) .3092(9) .057
C(14) 1.0221(12) .4620(12) .3667(9) .053
C(15) .9181(11) .4299(12) .3959(8) .045
C(16) .8713(10) .3283(12) .3689(8) .042
C(21) .7724(12) .1651(11) .1802(7) .046
C(22) .6687(11) .2173(13) .1883(8) .049
C(23) .6035(12) .2474(13) .1197(10) .060
C(24) .6381(13) .2266(13) .0393(10) .059
C(25) .7420(14) .1753(14) .0279(8) .063
C(26) .8100(10) .1442(12) .0989(8) .047
C(31) .7802(10) .0745(11) .3545(7) .040
C(32) .8106(12) .0855(13) .4417(8) .057
C(33) .7448(14) .0348(13) .5019(9) .064
C(34) .6531(12) -.0295(13) .4769(9) .057
C(35) .6234(12) -.0416(12) .3918(9) .056
C(36) .6861(11) .0097(12) .3292(8) .048
H(12) 1.0720 .2491 .2475 ?
H(13) 1.1460 .4229 .2869 ?
H(14) 1.0561 .5296 .3866 ?
H(15) .8793 .4763 .4338 ?
H(16) .8006 .3048 .3893 ?
H(22) .6435 .2319 .2438 ?
H(23) .5327 .2834 .1268 ?
H(24) .5906 .2474 -.0092 ?
H(25) .7662 .1616 -.0280 ?
H(26) .8814 .1091 .0924 ?
H(32) .8760 .1275 .4598 ?
H(33) .7640 .0451 .5612 ?
H(34) .6102 -.0657 .5184 ?
H(35) .5590 -.0856 .3746 ?
H(36) .6646 .0004 .2702 ?
H(41) .9384 -.0307 .2300 ?
H(42) 1.0156 .0670 .2041 ?
H(51) 1.0934 .0766 .3432 ?
H(52) 1.0170 -.0219 .3684 ?
H(53) 1.1126 -.0408 .3057 ?