#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002015.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_2002015
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 398
_journal_page_last 400
_publ_section_title
;
?
;
loop_
_publ_author_name
'Fitzgerald, L.J.'
'Gallucci, J.C.'
'Gerkin, R.E.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C12 D8 O1'
_chemical_formula_weight 176.20
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_space_group_name_Hall '-P 2ac 2n'
_cell_length_a 7.526(2)
_cell_length_b 19.107(2)
_cell_length_c 5.785(2)
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 831.9(4)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 13.5
_cell_measurement_theta_max 15.0
_cell_measurement_temperature 173(2)
_exptl_crystal_description 'Plate'
_exptl_crystal_colour 'Colorless'
_exptl_crystal_size_max 0.50
_exptl_crystal_size_mid 0.46
_exptl_crystal_size_min 0.23
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.41
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 0.0786
_exptl_absorpt_correction_type ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_diffrn_radiation_type 'MoK\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_measurement_device 'Rigaku AFC-5S'
_diffrn_measurement_method '\w-2\q'
_diffrn_reflns_number 2539
_diffrn_reflns_av_R_equivalents ?
_diffrn_reflns_theta_max 37.5
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 32
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 9
_diffrn_standards_number 6
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% 2.4
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 1 1
1 0 1
2 1 0
1 3 4
2 7 3
0 9 3
_reflns_number_total 2539
_reflns_number_observed 1122
_reflns_observed_criterion I>3\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.051
_refine_ls_wR_factor_obs 0.064
_refine_ls_goodness_of_fit_obs 2.11
_refine_ls_number_reflns 1122
_refine_ls_number_parameters 105
_refine_ls_hydrogen_treatment ?
_refine_ls_weighting_scheme 'w=\s~F~^-2^'
_refine_ls_shift/esd_max <0.01
_refine_diff_density_max 0.25
_refine_diff_density_min -0.23
_refine_ls_extinction_method 'Zachariasen (1967)'
_refine_ls_extinction_coef 2.8E-6(7)
_atom_type_scat_source
;
Cromer & Waber (1974) for C and O; Stewart, Davidson & Simpson
 (1965) for H
;
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) .2518(2) .2500 .2294(3)
C(1) .2026(2) .30760(10)
   .3594(3)
C(2) .2331(2) .37590(10)
   .2960(3)
C(3) .1766(2) .42710(10)
   .4522(3)
C(4) .0939(2) .40930(10)
   .6604(3)
C(5) .0661(2) .33990(10)
   .7204(3)
C(6) .1224(2) .28770(10)
   .5669(2)
O(1D) .040(4) .250 .770(5)
C(1D) .091(3) .3080(10)
  .645(5)
C(2D) .071(5) .377(3) .701(6)
C(3D) .123(5) .423(2) .563(9)
C(4D) .209(4) .408(2) .356(8)
C(5D) .232(4) .334(2) .294(6)
C(6D) .171(3) .2890(10)
  .429(5)
D(2) .289(3) .3860(10)
 .157(4)
D(3) .193(2) .4760(10)
 .411(3)
D(4) .055(2) .4460(10)
 .772(3)
D(5) .012(2) .3260(10)
 .866(3)
D(2D) .017 .390 .844
D(3D) .104 .471 .602
D(4D) .251 .444 .258
D(5D) .291 .321 .155