Redetermination of Cholesteryl <i>p</i>-Toluenesulfonate at 150K
Cox, P. J.; Buchanan, H. J.; Wardell, J. L.; Acta Crystallographica Section C 52 (1996) 2111–2113; doi:10.1107/S0108270196003150

data_2005220
_publ_contact_author
; Philip J. Cox
School of Pharmacy
The Robert Gordon University
Schoolhill
Aberdeen, AB9 1FR
Scotland
;
_publ_section_title
;
 Redetermination of Cholesteryl <i>p</i>-Toluenesulfonate at 150K
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2111
_journal_page_last               2113
_journal_paper_doi               10.1107/S0108270196003150
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C34 H52 O3 S'
_chemical_formula_structural     'C27 H45 O S O2 C6 H4 C H3'
_chemical_formula_sum            'C34 H52 O3 S'
_chemical_formula_weight         540.82
_chemical_name_systematic
;
Cholesteryl p-Toluenesulfonate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 95.06(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.893(4)
_cell_length_b                   6.215(2)
_cell_length_c                   18.800(8)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      1.84
_cell_volume                     1500.6(9)
_computing_cell_refinement       'ABSMAD (KARAULOV, 1992)'
_computing_data_collection       'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device
; Delft Instruments FAST diffractometer with Oxford Cryosystems low
  temperature device (Cosier & Glazer, 1986)
;
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_sigmaI/netI    0.2185
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6774
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_description       lozenge
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.22
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.08(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.659
_refine_ls_goodness_of_fit_obs   0.888
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4411
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.659
_refine_ls_restrained_S_obs      0.888
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_obs          0.0494
_refine_ls_shift/esd_max         0.042
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0235P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1066
_refine_ls_wR_factor_obs         0.0960
_reflns_number_observed          2136
_reflns_number_total             4411
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1066.cif
_cod_data_source_block           sost
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0235P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0235P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               2005220