Acetyl-<small>L</small>-carnitine Hydrochloride
Weber, H. P.; Anderson, R. C.; Shapiro, M.; Villhauer, E. B.; Gullion, T.; Acta Crystallographica Section C 51 (1995) 2570–2572; doi:10.1107/S0108270195008420

data_2004210
_publ_section_title
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 Acetyl-<small>L</small>-carnitine Hydrochloride
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2570
_journal_page_last               2572
_journal_paper_doi               10.1107/S0108270195008420
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C9 H18 N O4 , Cl'
_chemical_formula_sum            'C9 H18 Cl N O4'
_chemical_formula_weight         239.70
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5710(10)
_cell_length_b                   8.8420(10)
_cell_length_c                   16.6070(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      45
_cell_measurement_theta_min      35
_cell_volume                     1258.6(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.122
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1515
_diffrn_reflns_theta_max         74.3
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.81
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   'empirical via \y scans (Gould & Smith, 1986)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.231
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1480
_refine_ls_R_factor_obs          0.0543
_refine_ls_shift/esd_max         0.078
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(F^2^) + 0.0007F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0639
_reflns_number_observed          1480
_reflns_number_total             1496
_reflns_observed_criterion       I>2.0\s(I)
_cod_data_source_file            bk1131.cif
_cod_data_source_block           bk1131a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s(F^2^) + 0.0007F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s(F^2^) +
0.0007F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1258.5
_cod_database_code               2004210