#------------------------------------------------------------------------------
#$Date: 2011-03-10 12:05:24 +0200 (Thu, 10 Mar 2011) $
#$Revision: 1612 $
#$URL: svn://www.crystallography.net/cod-tools/tests/inputs/2003526-r-factor-with-esd.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_2003526
_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
_symmetry_space_group_name_H-M    	'P 21 21 21'
_cell_length_a    	7.123(2)
_cell_length_b    	11.237(2)
_cell_length_c    	14.989(1)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	90
_cell_volume    	1199.7(4)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.316
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'Cu K\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    	2.78
_cell_measurement_temperature    	296
_exptl_crystal_description    	'Needle cut into block'
_exptl_crystal_size_max    	0.73
_exptl_crystal_size_mid    	0.67
_exptl_crystal_size_min    	0.60
_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    	0.940
_exptl_absorpt_correction_T_max    	1.00
_diffrn_reflns_number    	1468
_reflns_number_total    	1441
_reflns_number_observed    	1394
_reflns_observed_criterion    	'I>=3\s(I)'
_diffrn_reflns_av_R_equivalents    	none
_diffrn_reflns_theta_max    	74
_diffrn_reflns_limit_h_min    	-8
_diffrn_reflns_limit_h_max    	0
_diffrn_reflns_limit_k_min    	-14
_diffrn_reflns_limit_k_max    	0
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	18
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	60
_diffrn_standards_decay_%    	0
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	'0.030(15)'
_refine_ls_wR_factor_obs    	'0.041(22)'
_refine_ls_goodness_of_fit_obs    	'1.92 (or 2.97)'
_refine_ls_number_reflns    	1394
_refine_ls_number_parameters    	197
_refine_ls_hydrogen_treatment    	'refxyz (O-H 0.74-0.80; C-H 0.82-1.09\%A)'
_refine_ls_weighting_scheme    	'w = 1/\s^2^(F~o~)'
_refine_ls_shift/esd_max    	0.02
_refine_diff_density_max    	0.180
_refine_diff_density_min    	-0.239
_refine_ls_extinction_method    	'Zachariasen (1963)'
_refine_ls_extinction_coef    	1.36(3)E-5
_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 .58061(7) 1.00084(4) .84718(3) 3.532(9)
    O1 .5995(2) .7673(1) .9472(1) 4.18(3)
    O2 .7885(3) .6891(1) .8454(1) 5.13(4)
    O3 .8533(3) .3827(1) 1.0015(1) 4.55(3)
    N1 .8584(2) .3359(1) .7992(1) 2.61(3)
    C1 .7066(3) .5722(2) .9737(1) 2.72(3)
    C2 .8288(3) .4718(2) .9352(1) 2.74(3)
    C3 .7285(2) .4162(2) .8553(1) 2.39(3)
    C4 .5453(3) .3585(2) .8852(1) 3.28(4)
    C5 .4209(3) .4573(2) .9230(2) 3.87(4)
    C6 .5120(3) .5255(2) .9991(1) 3.57(4)
    C7 .7022(3) .6808(2) .9142(1) 2.75(3)
    C8 .7489(3) .2753(2) .7267(1) 3.97(4)
    C9 1.0040(4) .4123(2) .7548(2) 4.38(4)
    C10 .9558(3) .2406(2) .8516(2) 3.90(4)
    H1 .770(3) .600(2) 1.029(1) 3.5
    H2 .948(3) .508(2) .923(1) 3.6
    H3 .706(3) .485(2) .814(1) 3.1
    H4 .561(3) .298(2) .929(1) 4.3
    H4' .459(3) .327(2) .835(1) 4.3
    H5 .325(3) .424(2) .941(2) 5.0
    H5' .388(3) .512(2) .876(2) 5.0
    H6 .434(3) .596(2) 1.015(2) 4.6
    H6' .530(3) .468(2) 1.053(2) 4.6
    H8 .676(3) .212(2) .755(1) 5.2
    H8' .677(4) .334(2) .703(2) 5.2
    H8" .830(4) .236(3) .681(2) 5.2
    H9 .944(3) .471(2) .722(2) 5.7
    H9' 1.080(3) .449(2) .802(2) 5.7
    H9" 1.092(3) .358(2) .712(2) 5.7
    H10 1.051(3) .273(3) .903(2) 5.1
    H10' .856(4) .188(2) .874(2) 5.1
    H10" 1.050(3) .192(2) .808(2) 5.1
    HO1 .603(3) .819(2) .916(2) 5.4
    HO3 .928(3) .413(2) 1.035(2) 5.9
_cod_database_code 2003526
