#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003707.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_2003707
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year        1995
_journal_page_first    	1431
_journal_page_last    	1434
_publ_section_title
;
A 1,5-Diarylpyrrole Derivative
;
_chemical_formula_moiety    	'C20 H16 Cl3 N1 O2'
_chemical_formula_sum    	'C20 H16 Cl3 N1 O2'
_chemical_formula_weight    	408.71
_symmetry_space_group_name_H-M    	'P 21/c'
_cell_length_a    	6.504(2)
_cell_length_b    	13.121(2)
_cell_length_c    	22.192(2)
_cell_angle_alpha    	90.00
_cell_angle_beta    	92.37(2)
_cell_angle_gamma    	90.00
_cell_volume    	1892.2(7)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.434
_diffrn_radiation_type    	'Cu K\a'
_diffrn_radiation_wavelength    	1.54178
_cell_measurement_reflns_used    	15
_cell_measurement_theta_min    	39.0
_cell_measurement_theta_max    	40.0
_exptl_absorpt_coefficient_mu    	4.594
_cell_measurement_temperature    	295
_exptl_crystal_description    	prism
_exptl_crystal_size_max    	0.5
_exptl_crystal_size_mid    	0.1
_exptl_crystal_size_min    	0.1
_exptl_crystal_colour    	colorless
_diffrn_measurement_device    	'Rigaku AFC5R'
_diffrn_measurement_method    	'profile data from \w-2\q'
_exptl_absorpt_correction_type    	'empirical via \y scan at \c = 90\%'
_exptl_absorpt_correction_T_min    	0.78
_exptl_absorpt_correction_T_max    	1.00
_diffrn_reflns_number    	3046
_reflns_number_total    	3046
_reflns_number_observed    	1955
_reflns_observed_criterion    	>3\s(I)
_diffrn_reflns_av_R_equivalents    	0.027
_diffrn_reflns_theta_max    	62.0
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	6
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	15
_diffrn_reflns_limit_l_min    	-21
_diffrn_reflns_limit_l_max    	21
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	150
_diffrn_standards_decay_%    	none
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.048
_refine_ls_wR_factor_obs    	0.064
_refine_ls_goodness_of_fit_obs    	2.36
_refine_ls_number_reflns    	1955
_refine_ls_number_parameters    	235
_refine_ls_hydrogen_treatment    	?
_refine_ls_weighting_scheme    	'sigma with w = 1/[\s^2^(F)]'
_refine_ls_shift/esd_max    	0.69
_refine_diff_density_max    	1.45
_refine_diff_density_min    	-1.65
_refine_ls_extinction_method    	'none'
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_source
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    C Carbon 'International Tables Vol IV Tables 2.2A, 2.2C, 2.3.1' .002 .002
    O Oxygen 'International Tables Vol IV Tables 2.2A, 2.2C, 2.3.1' .008 .006
    H Hydrogen 'International Tables Vol IV Tables 2.2A, 2.2C, 2.3.1' .000 .000
    N Nitrogen 'International Tables Vol IV Tables 2.2A, 2.2C, 2.3.1' .004 .003
    Cl Chlorine 'International Tables Vol IV Tables 2.2A, 2.2C, 2.3.1' .132 .159
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular
Structure Corporation, 1988)
;
_computing_structure_solution
;
TEXSAN (Molecular Structure Corporation, 1985)
;
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    Cl1 0.8185(2) 0.7468(1) 0.02791(5) 6.94(7)
    Cl2 0.1788(2) 0.4999(1) 0.06449(5) 5.75(6)
    Cl3 0.8160(2) 0.0747(1) 0.03820(6) 7.45(8)
    O1 -0.0855(5) 0.3567(2) 0.3204(1) 5.9(2)
    O2 -0.0912(5) 0.5267(2) 0.3161(1) 6.4(2)
    N1 0.3676(5) 0.4742(2) 0.1888(1) 3.4(1)
    C2 0.2362(6) 0.5142(3) 0.2296(2) 3.6(2)
    C3 0.1256(6) 0.4347(3) 0.2521(2) 3.7(2)
    C4 0.1912(6) 0.3443(3) 0.2241(2) 3.9(2)
    C5 0.3387(6) 0.3681(3) 0.1850(2) 3.5(2)
    C6 0.4796(6) 0.5367(3) 0.1487(2) 3.4(2)
    C7 0.6583(6) 0.5844(3) 0.1691(2) 4.1(2)
    C8 0.7634(6) 0.6487(3) 0.1322(2) 4.6(2)
    C9 0.6896(7) 0.6641(3) 0.0744(2) 4.3(2)
    C10 0.5117(7) 0.6183(3) 0.0526(2) 4.2(2)
    C11 0.4064(6) 0.5546(3) 0.0902(2) 3.6(2)
    C12 0.2350(7) 0.6255(3) 0.2440(2) 4.7(2)
    C13 -0.0240(6) 0.4464(3) 0.2982(2) 4.5(2)
    C14 -0.2305(8) 0.3602(4) 0.3710(2) 6.2(3)
    C15 -0.4353(9) 0.3763(4) 0.3442(3) 7.4(3)
    C17 0.4594(6) 0.3008(3) 0.1467(2) 3.5(2)
    C18 0.6597(6) 0.3203(3) 0.1313(2) 4.4(2)
    C19 0.7694(7) 0.2522(3) 0.0974(2) 4.9(2)
    C20 0.6790(7) 0.1623(3) 0.0795(2) 4.6(2)
    C21 0.4812(7) 0.1398(3) 0.0942(2) 4.8(2)
    C22 0.3726(6) 0.2085(3) 0.1277(2) 4.2(2)
    H1 0.140272 0.277771 0.231478 ?
    H2 0.236027 0.192515 0.137969 ?
    H3 0.419480 0.077412 0.081540 ?
    H4 0.905884 0.267585 0.086719 ?
    H5 0.723583 0.382023 0.144279 ?
    H6 0.709545 0.572779 0.209185 ?
    H7 0.885455 0.681820 0.146773 ?
    H8 0.461782 0.630153 0.012387 ?
    H9 -0.225596 0.297744 0.392662 ?
    H10 -0.194607 0.414710 0.397654 ?
    H11 -0.438419 0.438672 0.322412 ?
    H12 -0.469537 0.321695 0.317508 ?
    H13 -0.532080 0.379077 0.375063 ?
    H14 0.367247 0.645441 0.259519 ?
    H15 0.201216 0.663151 0.208376 ?
    H16 0.135684 0.638706 0.273230 ?