#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003524.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_2003524
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year         1995
_journal_page_first    	1160
_journal_page_last    	1164
_publ_section_title
;
Conformationally Defined Cyclohexyl Carnitine Analogs
;
_chemical_formula_sum            'C10 H20 Cl N O3'
_[local]_cod_chemical_formula_sum_orig 'C10 H20 Cl1 N1 O3'
_chemical_formula_weight    	237.73
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,1/2-y,1/2+z'
    '-x,-y,-z'
    '1/2-x,1/2+y,1/2-z'
_cell_length_a    	6.418(1)
_cell_length_b    	15.864(3)
_cell_length_c    	12.269(2)
_cell_angle_alpha    	90
_cell_angle_beta    	102.38(1)
_cell_angle_gamma    	90
_cell_volume    	1220.2(6)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.293
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'CuK\a'
_diffrn_radiation_wavelength    	1.5418
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	25
_cell_measurement_theta_max    	35
_exptl_absorpt_coefficient_mu    	2.73
_cell_measurement_temperature    	296
_exptl_crystal_description    	'Needle cut into block'
_exptl_crystal_size_max    	0.55
_exptl_crystal_size_mid    	0.49
_exptl_crystal_size_min    	0.32
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'Colorless'
_chemical_compound_source    	'Prepared by authors'
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\w-2\q'
_exptl_absorpt_correction_type    	'empirical'
_exptl_absorpt_correction_T_min    	0.872
_exptl_absorpt_correction_T_max    	0.999
_diffrn_reflns_number    	2735
_reflns_number_total    	2665
_reflns_number_observed    	1981
_reflns_observed_criterion    	I>=3\s(I)
_diffrn_reflns_av_R_equivalents    	notaveraged
_diffrn_reflns_theta_max    	74
_diffrn_reflns_limit_h_min    	-8
_diffrn_reflns_limit_h_max    	8
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	19
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	15
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	60
_diffrn_standards_decay_%    	-4.0
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.0507
_refine_ls_wR_factor_obs    	0.0712
_refine_ls_goodness_of_fit_obs    	2.172
_refine_ls_number_reflns    	1981
_refine_ls_number_parameters    	195
_refine_ls_hydrogen_treatment    	'refxyz (O-H 0.81-0.87; C-H 0.85-1.05\%A)'
_refine_ls_weighting_scheme    	'w=1/\s^2^(F~o~)'
_refine_ls_shift/esd_max    	0.02
_refine_diff_density_max    	0.251
_refine_diff_density_min    	-0.301
_refine_ls_extinction_method    	'Zachariasen (1963)'
_refine_ls_extinction_coef    	1.5(3)E-6
_atom_type_scat_source    	'Cromer & Waber (1974)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    Cl .1149(1) .17031(5) .27404(7) 4.45(2)
    O1 -.4738(4) .0785(2) .3517(3) 6.41(7)
    O2 -.5833(4) -.0332(2) .2520(3) 6.85(7)
    O3 -.1754(4) .0226(1) .1510(2) 4.35(5)
    N1 -.1685(4) -.1512(2) .0711(2) 3.28(5)
    C1 -.2087(4) -.0190(2) .3360(2) 3.48(5)
    C2 -.1299(4) -.0438(2) .2307(2) 3.13(5)
    C3 -.2248(4) -.1281(2) .1836(2) 2.98(5)
    C4 -.1569(5) -.1958(2) .2726(3) 3.96(6)
    C5 -.2450(6) -.1735(2) .3756(3) 4.60(7)
    C6 -.1636(5) -.0888(2) .4237(2) 4.28(7)
    C7 -.4432(5) .0061(2) .3069(3) 3.83(6)
    C8 -.3112(6) -.1023(2) -.0210(3) 4.93(8)
    C9 -.2070(6) -.2431(2) .0458(3) 5.12(8)
    C10 .0591(5) -.1335(2) .0693(3) 4.65(7)
    H1 -.122(5) .034(2) .368(3) 4.8
    H2 .036(5) -.058(2) .254(2) 4.3
    H3 -.377(4) -.126(2) .169(2) 4.0
    H4 .005(5) -.197(2) .294(3) 5.3
    H4' -.214(5) -.247(2) .246(3) 5.3
    H5 -.408(5) -.172(2) .355(3) 6.3
    H5' -.189(5) -.221(2) .434(3) 6.3
    H6 -.232(5) -.072(2) .478(3) 5.7
    H6' -.007(5) -.093(2) .446(3) 5.7
    H8 -.277(5) -.118(2) -.081(3) 6.4
    H8' -.459(5) -.125(2) -.027(3) 6.4
    H8" -.295(5) -.043(2) -.002(3) 6.4
    H9 -.185(6) -.250(2) -.022(3) 6.9
    H9' -.097(6) -.278(2) .096(3) 6.9
    H9" -.353(5) -.255(2) .050(3) 6.9
    H10 .082(5) -.157(2) -.002(3) 6.3
    H10' .088(5) -.073(2) .076(3) 6.3
    H10" .151(6) -.164(2) .125(3) 6.3
    HO1 -.602(7) .080(3) .338(4) 10
    HO3 -.107(5) .068(2) .177(3) 5.8
_cod_database_code 2003524