Cholesterol hemimethanol solvate
Shieh, Huey-Sheng; Nordman, Christer E.; Acta Crystallographica Section E 58 (2002) o79–o80; doi:10.1107/S1600536801020487

data_2200959
_publ_section_title
;
 Cholesterol hemimethanol solvate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o79
_journal_page_last               o80
_journal_paper_doi               10.1107/S1600536801020487
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C27 H46 O1, 0.5C H4 O'
_chemical_formula_moiety         'C27 H46 O1, 0.5C H4 O'
_chemical_formula_sum            'C27.5 H48 O1.5'
_chemical_formula_weight         402.66
_chemical_name_common            'Cholesterol hemimethanolate'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.224(14)
_cell_angle_beta                 93.705(10)
_cell_angle_gamma                91.576(14)
_cell_formula_units_Z            4
_cell_length_a                   12.2735(17)
_cell_length_b                   34.237(7)
_cell_length_c                   6.2739(8)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      24
_cell_volume                     2629.8(7)
_computing_cell_refinement       'Syntex P\=1 Software'
_computing_data_collection       'Syntex P\=1 Software (Sparks, 1970)'
_computing_data_reduction
;
SYNOUT (Sparks, 1970)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'Patterson search (Schilling, 1970) and MULTAN (Germain et al., 1971)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .940
_diffrn_measured_fraction_theta_max .940
_diffrn_measurement_device_type  'Syntex P\=1'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0272
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7176
_diffrn_reflns_theta_full        57.40
_diffrn_reflns_theta_max         57.40
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .450
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             900
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .10
_refine_diff_density_max         .167
_refine_diff_density_min         -.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1097
_refine_ls_number_reflns         6750
_refine_ls_number_restraints     393
_refine_ls_restrained_S_all      2.199
_refine_ls_R_factor_all          .0671
_refine_ls_R_factor_gt           .0535
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0171P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0991
_refine_ls_wR_factor_ref         .1019
_reflns_number_gt                5452
_reflns_number_total             7176
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6071.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_formula_sum        'C27.50 H48 O1.50'
_cod_database_code               2200959
_cod_database_fobs_code          2200959