#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2001835.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_2001835
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 841
_journal_page_last 843
loop_
_publ_author_name
'Rodier, N.'
'Agafonov, V.'
'Cense, J.M.'
'Galinier, E.'
'Ombetta, J.E.'
'Frangin, Y.'
'Guilloteau, D.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C16 H13 I N2 O'
_chemical_formula_weight 376.2
_symmetry_cell_setting Triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_space_group_name_Hall '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,1-y,-z'
_cell_length_a 8.350(2)
_cell_length_b 8.769(3)
_cell_length_c 10.1473(6)
_cell_angle_alpha 103.110(10)
_cell_angle_beta 94.98(2)
_cell_angle_gamma 96.45(3)
_cell_volume 714.2(6)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 16.28
_cell_measurement_theta_max 39.55
_cell_measurement_temperature 294
_exptl_crystal_description 'Plaquette'
_exptl_crystal_colour 'Incolore'
_exptl_crystal_size_max 0.18
_exptl_crystal_size_mid 0.13
_exptl_crystal_size_min 0.06
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.749
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 17.8
_exptl_absorpt_correction_type 'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_absorpt_correction_T_min 0.53
_exptl_absorpt_correction_T_max 2.05
_diffrn_radiation_type 'CuK\a'
_diffrn_radiation_wavelength 1.5418
_diffrn_measurement_device 'Enraf-Nonius CAD-4'
_diffrn_measurement_method '\q/2\q'
_diffrn_reflns_number 2385
_diffrn_reflns_av_R_equivalents ?
_diffrn_reflns_theta_max 65
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_limit_l_max 11
_diffrn_standards_number 3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time 120
_diffrn_standards_decay_% 2
_reflns_number_total 2385
_reflns_number_observed 2152
_reflns_observed_criterion I>=3\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.047
_refine_ls_wR_factor_obs 0.065
_refine_ls_goodness_of_fit_obs 1.07
_refine_ls_number_reflns 2152
_refine_ls_number_parameters 221
_refine_ls_hydrogen_treatment 'noref'
_refine_ls_weighting_scheme '1/(1+0.5F)'
_refine_ls_shift/esd_max 0.01
_refine_diff_density_max 1.00(10)
_refine_diff_density_min -1.90(10)
_refine_ls_extinction_method 'Stout & Jensen (1968)'
_refine_ls_extinction_coef 1.0E-6(2)
_atom_type_scat_source 'IntTabIV'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) .1385(6) .7942(6) .1817(5)
N(2) .1217(5) .6448(5) .2258(5)
C(3) .2414(7) .5374(7) .2341(6)
C(4) .1281(8) .3812(7) .2201(6)
N(5) -.0376(6) .4076(6) .1681(5)
C(6) -.0247(7) .5555(6) .1775(5)
C(7) -.1353(6) .6631(6) .1419(5)
C(8) -.3020(7) .6420(7) .1099(6)
C(9) -.3744(7) .7705(8) .0836(6)
C(10) -.2814(7) .9127(7) .0913(5)
C(11) -.1125(7) .9349(6) .1243(6)
C(12) -.0407(6) .8060(6) .1489(5)
C(13) .2282(6) .9307(6) .2948(5)
C(14) .3493(7) 1.0360(6) .2680(5)
C(15) .4266(7) 1.1594(7) .3728(5)
C(16) .3840(8) 1.1796(8) .5027(6)
C(17) .2649(9) 1.0737(9) .5293(6)
C(18) .1861(8) .9485(8) .4265(6)
O(19) .2218(4) .7857(5) .0658(4)
I(20) .61867(5) 1.31050(5) .32851(4)
H(3) .308 .567 .319
H'(3) .308 .531 .162
H(4) .126 .355 .306
H'(4) .164 .298 .157
H(8) -.365 .544 .106
H(9) -.488 .759 .061
H(10) -.333 .998 .074
H(11) -.049 1.034 .129
H(14) .379 1.024 .178
H(16) .436 1.266 .573
H(17) .236 1.086 .619
H(18) .104 .875 .446
H(19) .172 .730 .003