Conformationally Defined Cyclohexyl Carnitine Analogs
Brouillette, W. J.; Gray, G. M.; Saeed, A.; Acta Crystallographica Section C 51 (1995) 1160–1164; doi:10.1107/S0108270194010322

data_2003525
_publ_section_title
;
 Conformationally Defined Cyclohexyl Carnitine Analogs
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1160
_journal_page_last               1164
_journal_paper_doi               10.1107/S0108270194010322
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Prepared by authors'
_chemical_formula_sum            'C10 H20 Cl N O3'
_chemical_formula_weight         237.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 121.543(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.390(1)
_cell_length_b                   8.245(2)
_cell_length_c                   13.732(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      35
_cell_measurement_theta_min      25
_cell_volume                     1195.5(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  notaveraged
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1301
_diffrn_reflns_theta_max         74
_diffrn_standards_decay_%        -0.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.79
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       'Needles cut into blocks'
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.62
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.111
_refine_diff_density_min         -0.043
_refine_ls_extinction_coef       9.1(7)E-6
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   '1.415 (or 1.21)'
_refine_ls_hydrogen_treatment    'refxyz (O-H 0.76-0.79; C-H 0.89-1.14\%A)'
_refine_ls_number_parameters     197
_refine_ls_number_reflns         1242
_refine_ls_R_factor_obs          '0.025 (or 0.034)'
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F~o~)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         '0.0332 (or 0.054)'
_reflns_number_observed          1242
_reflns_number_total             1272
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            bk1049.cif
_cod_data_source_block           3
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

  Adding the _atom_site_type_symbol data item to prevent confusion
  between hydrogen and holmium.

  Andrius Merkys
  2013-10-15

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1195.6(3)
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C10 H20 Cl1 N1 O3'
_cod_database_code               2003525