#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/16/2001679.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001679
loop_
_publ_author_name
'Carrell, H. L.'
_publ_section_title
;
 7-Chloromethyl-12-methylbenz[a]anthracene
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              902
_journal_page_last               905
_journal_paper_doi               10.1107/S0108270192008278
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C20 H15 Cl'
_chemical_formula_weight         290.8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.449(4)
_cell_length_b                   11.473(2)
_cell_length_c                   13.025(2)
_cell_volume                     2890.9(9)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    2.114
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             1216
_cod_data_source_file            cr0405.cif
_cod_data_source_block           cr0405_structure_1_of_1
_cod_original_cell_volume        2890.9
_cod_original_formula_sum        'C20 H15 Cl1'
_cod_database_code               2001679
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cla .69939(3) .49530(8) .43139(6) .0786(4)
C1a .35450(10) .3067(3) .1901(2) .064(2)
C2a .30020(10) .3313(3) .0986(3) .077(2)
C3a .29120(10) .4427(4) .0549(2) .080(2)
C4a .33950(10) .5271(3) .1007(2) .075(2)
C5a .45070(10) .5854(3) .2323(2) .064(2)
C6a .50860(10) .5605(2) .3130(2) .0590(10)
C7a .57720(10) .4318(2) .4604(2) .0500(10)
C8a .64620(10) .2984(3) .6059(2) .067(2)
C9a .6504(2) .2038(3) .6692(3) .081(2)
C10a .5930(2) .1320(3) .6519(3) .084(2)
C11a .5326(2) .1537(3) .5707(3) .075(2)
C12a .46380(10) .2773(2) .4150(2) .0550(10)
C13a .46130(10) .3702(2) .3444(2) .0490(10)
C14a .40310(10) .3932(2) .2441(2) .0540(10)
C15a .39680(10) .5023(3) .1937(2) .0580(10)
C16a .51750(10) .4536(2) .3728(2) .0480(10)
C17a .63400(10) .5200(2) .4942(2) .0570(10)
C18a .58400(10) .3279(2) .5212(2) .0540(10)
C19a .52580(10) .2533(2) .5012(2) .0570(10)
C20a .40130(10) .2040(3) .4109(3) .073(2)
Clb -.19494(3) .00046(8) .21661(6) .0789(4)
C1b .14350(10) .1993(3) .3319(2) .060(2)
C2b .19770(10) .1781(3) .2935(2) .078(2)
C3b .20830(10) .0708(3) .2577(2) .091(2)
C4b .16230(10) -.0151(3) .2553(2) .080(2)
C5b .05340(10) -.0850(3) .2788(2) .066(2)
C6b -.00480(10) -.0633(3) .3011(2) .057(2)
C7b -.07620(10) .0624(2) .3767(2) .0480(10)
C8b -.14700(10) .1928(3) .4517(2) .075(2)
C9b -.1511(2) .2868(3) .5118(3) .097(2)
C10b -.0953(2) .3606(3) .5526(3) .094(2)
C11b -.0351(2) .3404(3) .5335(2) .075(2)
C12b .03530(10) .2213(2) .4487(2) .0470(10)
C13b .03930(10) .1297(2) .3802(2) .0440(10)
C14b .09720(10) .1108(2) .3377(2) .0500(10)
C15b .10540(10) .0025(3) .2931(2) .060(2)
C16b -.01560(10) .0436(2) .3512(2) .0440(10)
C17b -.1326(2) -.0260(3) .3486(2) .059(2)
C18b -.08420(10) .1652(2) .4311(2) .0550(10)
C19b -.02680(10) .2420(2) .4713(2) .0540(10)
C20b .09660(10) .2966(4) .5062(3) .063(2)
H1a .3600(10) .228(2) .216(2) .056(8)
H2a .264(2) .271(3) .064(3) .0100(10)
H3a .251(2) .458(3) -.008(3) .0100(10)
H4a .3380(10) .606(3) .070(2) .073(9)
H5a .4450(10) .654(2) .201(2) .056(8)
H6a .5440(10) .614(2) .331(2) .056(8)
H8a .6850(10) .314(3) .615(2) .0080(10)
H9a .698(2) .185(3) .734(3) .0120(10)
H10a .5950(10) .059(3) .695(3) .0090(10)
H11a .4910(10) .103(3) .559(2) .084(9)
H17a .6570(10) .514(2) .569(2) .058(7)
H17a' .6180(10) .597(3) .473(2) .066(9)
H20a .3970(10) .117(2) .368(2) .059(7)
H20a' .4010(10) .184(3) .484(2) .0090(10)
H20a" .3580(10) .248(2) .371(2) .055(8)
H1b .1370(10) .275(2) .355(2) .063(9)
H2b .2280(10) .240(3) .287(2) .0080(10)
H3b .242(2) .046(3) .231(3) .0100(10)
H4b .1660(10) -.092(3) .232(2) .0080(10)
H5b .0620(10) -.166(3) .251(2) .080(9)
H6b -.0400(10) -.120(2) .285(2) .063(8)
H8b -.1850(10) .139(3) .424(2) .0080(10)
H9b -.193(2) .304(3) .527(3) .0110(10)
H10b -.093(2) .430(3) .598(3) .0100(10)
H11b .0020(10) .397(3) .561(2) .0080(10)
H17b -.1170(10) -.099(2) .344(2) .068(9)
H17b' -.1600(10) -.020(2) .397(2) .069(8)
H20b .0990(10) .383(2) .470(2) .048(7)
H20b' .0940(10) .313(3) .575(2) .082(9)
H20b" .1410(10) .255(2) .509(2) .064(8)
