#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003291.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_2003291
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year          1995
_journal_page_first    	434
_journal_page_last    	436
_publ_section_title
;
9-(4-Methyl-1-piperazinyl)-9,10-dihydro-9,10-ethanoanthracene
Hydrochloride Dihydrate (Trazitilin)
;
_chemical_formula_moiety    	'C21 H24 N2,Cl,2(H2 O1)'
_chemical_formula_sum            'C21 H28 Cl N2 O2'
_[local]_cod_chemical_formula_sum_orig 'C21 H28 Cl1 N2 O2'
_chemical_formula_weight    	375.9
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '-x,-y,-z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	7.84(1)
_cell_length_b    	18.40(2)
_cell_length_c    	7.65(3)
_cell_angle_alpha    	99.35(2)
_cell_angle_beta    	114.48(3)
_cell_angle_gamma    	80.64(2)
_cell_volume    	987.2(6)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.27
_exptl_crystal_density_meas    	1.22
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	10
_cell_measurement_theta_max    	16
_exptl_absorpt_coefficient_mu    	0.207
_cell_measurement_temperature    	293
_exptl_crystal_description    	'Crystal description ?'
_exptl_crystal_size_max    	0.5
_exptl_crystal_size_mid    	0.3
_exptl_crystal_size_min    	0.3
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'transparent'
_chemical_compound_source
; evaporation of a saturated 50/50% H~2~O/ethanol solution
;
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\q-2\q'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	3187
_reflns_number_total    	3078
_reflns_number_observed    	3078
_reflns_observed_criterion    	'All reflections used'
_diffrn_reflns_av_R_equivalents    	0.022
_diffrn_reflns_theta_max    	24
_diffrn_reflns_limit_h_min    	-8
_diffrn_reflns_limit_h_max    	8
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	21
_diffrn_reflns_limit_l_min    	-8
_diffrn_reflns_limit_l_max    	8
_diffrn_standards_number    	2
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	60
_diffrn_standards_decay_%    	-2.4
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.051
_refine_ls_wR_factor_obs    	0.054
_refine_ls_goodness_of_fit_obs    	0.854
_refine_ls_number_reflns    	2064
_refine_ls_number_parameters    	235
_refine_ls_hydrogen_treatment    	'noref'
_refine_ls_weighting_scheme    	'unit'
_refine_ls_shift/esd_max    	0.02
_refine_diff_density_max    	0.44(2)
_refine_diff_density_min    	'XX'
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    C1 .7057(5) .1129(2) .2381(5) 2.56(8)
    C2 .7976(5) .0427(2) .2784(5) 2.99(9)
    C3 .7064(5) -.0121(2) .2941(5) 3.03(9)
    C4 .5214(5) .0035(2) .2767(5) 2.86(8)
    C5 .4295(4) .0735(2) .2369(5) 2.38(8)
    C6 .5187(4) .1282(2) .2128(4) 2.24(8)
    C7 .2347(4) .1000(2) .2292(5) 2.69(8)
    C8 .1224(4) .1310(2) .0402(5) 2.46(8)
    C9 .2052(4) .1863(2) .0072(5) 2.37(8)
    C10 .3957(4) .2025(2) .1720(5) 2.35(8)
    C11 .2599(5) .1647(2) .3911(5) 3.04(9)
    C12 .3484(5) .2270(2) .3541(5) 2.84(8)
    C13 -.0492(5) .1099(2) -.0936(5) 3.02(9)
    C14 -.1386(5) .1431(2) -.2634(5) 3.38(9)
    C15 -.0597(5) .1988(2) -.2951(5) 3.35(9)
    C16 .1118(5) .2213(2) -.1598(5) 2.88(9)
    C17 .4388(5) .3359(2) .1777(5) 3.38(9)
    C18 .6030(6) .3794(2) .2262(6) 4.0(1)
    C19 .7228(5) .2834(2) .0309(6) 3.74(9)
    C20 .5500(5) .2441(2) -.0173(5) 3.06(8)
    C21 .8458(6) .4053(3) .1244(7) 5.7(1)
    N1 .4987(4) .2571(2) .1482(4) 2.61(7)
    N2 .6776(4) .3645(2) .0713(5) 3.69(8)
    Cl .4433(2) .41486(7) .6735(2) 5.55(3)
    Ow1 .7949(5) .4884(2) .6824(6) 8.1(1)
    Ow2 .0506(6) .3676(2) .6113(7) 10.4(2)
    H1 .7726 .1512 .2292 3.5
    H2 .9273 .0316 .2950 3.8
    H3 .7715 -.0611 .3166 4.0
    H4 .4557 -.0336 .2936 3.9
    H13 -.1069 .0720 -.0692 4.1
    H14 -.2552 .1267 -.3603 4.5
    H15 -.1263 .2227 -.4117 4.5
    H16 .1665 .2607 -.1831 3.9
    H11 .3384 .1477 .5141 3.8
    H11' .1386 .1839 .3946 3.8
    H12 .2608 .2713 .3336 3.7
    H12' .4598 .2381 .4645 3.7
    H17 .3359 .3512 .0623 4.2
    H17' .3948 .3451 .2798 4.2
    H18 .7009 .3660 .3449 5.0
    H18' .5644 .4313 .2412 5.0
    H19 .7623 .2740 -.0746 4.8
    H19' .8247 .2643 .1414 4.8
    H20 .5745 .1919 -.0493 3.8
    H20' .4472 .2630 -.1280 3.8
    H21 .8923 .3954 .0246 6.9
    H21' .8122 .4577 .1413 6.9
    H21'' .9445 .3910 .2416 6.9
    H7 .1737 .0616 .2450 3.6
_cod_database_code 2003291