#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2001837.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_2001837
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 846
_journal_page_last 848
_publ_section_title
;
Structure of Dimethyl 9-Chloro-9,10
-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
;
loop_
_publ_author_name
'Trotter, James'
'Yee, Vivien C.'
_chemical_name_systematic
;
Dimethyl 9-chloro-9,10-dihydro-9,10-ethenoanthracene-11,12-
dicarboxylate
;
_chemical_name_common ?
_chemical_formula_moiety 'C20 H15 Cl O4'
_chemical_formula_sum 'C20 H15 Cl O4'
_chemical_formula_structural ?
_chemical_formula_analytical ?
_chemical_formula_weight 354.79
_chemical_melting_point ?
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/a '
_symmetry_space_group_name_Hall ?
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-x,-y,-z'
'1/2+x,1/2-y,z'
'1/2-x,1/2+y,-z'
_cell_length_a 11.8650(10)
_cell_length_b 13.8000(10)
_cell_length_c 10.5680(10)
_cell_angle_alpha 90.0
_cell_angle_beta 104.250(10)
_cell_angle_gamma 90.0
_cell_volume 1677.10(10)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 31
_cell_measurement_theta_max 46
_cell_measurement_temperature 294
_exptl_crystal_description prism
_exptl_crystal_colour colourless
_exptl_crystal_size_max 0.4
_exptl_crystal_size_mid 0.3
_exptl_crystal_size_min 0.2
_exptl_crystal_density_diffrn 1.405
_exptl_crystal_density_meas 1.400
_exptl_crystal_density_method flotation
_exptl_crystal_F_000 736
_exptl_absorpt_coefficient_mu 2.22
_exptl_absorpt_correction_type analytical
_exptl_absorpt_correction_T_min 0.49
_exptl_absorpt_correction_T_max 0.79
_diffrn_ambient_temperature 294
_diffrn_radiation_type 'Copper K\a'
_diffrn_radiation_wavelength 1.54056
_diffrn_radiation_source xray_tube
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device 'Nonius CAD4-F'
_diffrn_reflns_number 3438
_diffrn_reflns_av_R_equivalents ?
_diffrn_reflns_av_sigmaI/netI ?
_diffrn_reflns_theta_max 75
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_h_max 0
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_limit_l_max 13
_diffrn_reflns_reduction_process ?
_diffrn_standards_number 3
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% 0
_reflns_number_total 3438
_reflns_number_observed 2291
_reflns_observed_criterion 'I>3\s(I)'
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type full
_refine_ls_R_factor_all .078
_refine_ls_R_factor_obs .046
_refine_ls_wR_factor_all .058
_refine_ls_wR_factor_obs .058
_refine_ls_goodness_of_fit_all ?
_refine_ls_goodness_of_fit_obs 2.2
_refine_ls_number_reflns 2291
_refine_ls_number_parameters 287
_refine_ls_number_restraints 0
_refine_ls_number_constraints 0
_refine_ls_hydrogen_treatment 'refall'
_refine_ls_weighting_scheme '1/\s^2^(F)'
_refine_ls_shift/esd_max '0.31 (H parameter)'
_refine_ls_shift/esd_mean .02
_refine_diff_density_max .28
_refine_diff_density_min -.23
_refine_ls_extinction_method Coppens
_refine_ls_extinction_coef   108.E2(4)
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? .017 .009 'International Tables Vol IV Table 2.3.1'
H ? 0 0 'International Tables Vol IV Table 2.3.1'
O ? .047 .032 'International Tables Vol IV Table 2.3.1'
Cl ? .348 .702 'International Tables Vol IV Table 2.3.1'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1 .7172(3) .2652(3) .4032(3) .050
C2 .7971(3) .2980(3) .3359(4) .055
C3 .8798(3) .3658(3) .3915(4) .053
C4 .8845(3) .4029(2) .5153(3) .046
C4a .8059(3) .3708(2) .5821(3) .040
C5 .6386(3) .5316(3) .7278(3) .052
C6 .5197(4) .5525(3) .7008(4) .064
C7 .4385(3) .4845(4) .6474(4) .065
C8 .4717(3) .3918(3) .6189(4) .057
C8a .5899(3) .3693(2) .6450(3) .045
C9 .6425(3) .2758(2) .6137(3) .046
C9a .7218(3) .3020(2) .5262(3) .041
C10 .7959(2) .4013(2) .7180(3) .040
C10a .6720(3) .4396(2) .7001(3) .042
C11 .7245(3) .2414(2) .7406(3) .043
C12 .8045(3) .3065(2) .7973(3) .040
C13 .7163(3) .1383(2) .7785(3) .047
C14 .7883(8) .0155(3) .9288(6) .084
C15 .8929(3) .2950(2) .9235(3) .042
C16 1.0831(4) .2454(6) 1.0227(5) .078
O1 .7857(3) .1167(2) .8929(2) .064
O2 .6558(2) .0815(2) .7087(3) .074
O3 .9916(2) .2603(2) .9054(2) .053
O4 .8764(2) .3170(2) 1.0267(2) .064
Cl .90330(10)
.48710(10)
 .79410(10)
  .053