#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002105.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_2002105
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 173
_journal_page_last 175
loop_
_publ_author_name
'Zukerman-Schpector, J.'
'Pinto, A.D.C.'
'Silva, J.F.M.Da.'
'Barcellos, M.T.F.C.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C8 H5 Cl2 N O'
_chemical_formula_weight 202.04
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_symmetry_space_group_name_Hall '-P 2yn'
_cell_length_a 11.224(2)
_cell_length_b 6.182(2)
_cell_length_c 12.6485(2)
_cell_angle_alpha  90
_cell_angle_beta 103.16(2)
_cell_angle_gamma  90
_cell_volume 854.6(6)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 9
_cell_measurement_theta_max 19
_cell_measurement_temperature 292
_exptl_crystal_description 'irregular'
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_size_max 0.45
_exptl_crystal_size_mid 0.18
_exptl_crystal_size_min 0.05
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.570
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 0.71
_exptl_absorpt_correction_type 'empirical (Walker & Stuart, 1983)'
_exptl_absorpt_correction_T_min 0.080
_exptl_absorpt_correction_T_max 1.26
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_measurement_device 'Enraf-Nonius'
_diffrn_measurement_method '\w/2\q'
_diffrn_reflns_number 2060
_diffrn_reflns_av_R_equivalents 0.034
_diffrn_reflns_theta_max 28
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 16
_diffrn_standards_number 2
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time 30
_diffrn_standards_decay_% +-1.5
_reflns_number_total 1709
_reflns_number_observed 1020
_reflns_observed_criterion I>3*\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.045
_refine_ls_wR_factor_obs 0.046
_refine_ls_goodness_of_fit_obs 1.44
_refine_ls_number_reflns 1020
_refine_ls_number_parameters 129
_refine_ls_hydrogen_treatment ?
_refine_ls_weighting_scheme '1/[\s^2^(|F~o~|+0.0003|F~o~|^2^)]'
_refine_ls_shift/esd_max 0.001
_refine_diff_density_max 0.23
_refine_diff_density_min -0.22
_refine_ls_extinction_method ?
_refine_ls_extinction_coef ?
_atom_type_scat_source 'SHELX76 (Sheldrick, 1976)'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl(1) .39050(10)
   .1975(2) .01930(10)
Cl(2) .28910(10)
   .4636(2) .16460(10)
O .1508(3) .0273(5) .0881(2)
N .0631(3) .2399(6) -.0572(3)
C(2) .1514(3) .1764(8) .0271(3)
C(3) .2576(3) .3420(7) .0355(3)
C(4) .2629(4) .6747(8) -.0903(4)
C(5) .1974(5) .7865(9) -.1779(4)
C(6) .0825(5) .7185(8) -.2304(4)
C(7) .0286(4) .5371(9) -.1970(3)
C(8) .0953(3) .4272(7) -.1089(3)
C(9) .2121(3) .4931(7) -.0559(3)
H(N) -.014(2) .154(6) -.074(3)
H(C4) .346(2) .720(7) -.049(3)
H(C5) .231(4) .914(9) -.206(4)
H(C6) .034(4) .806(7) -.292(3)
H(C7) -.055(2) .486(8) -.233(3)