Structure and pseudosymmetry of cholesterol at 310K
Hsu, Leh-Yeh; Kampf, Jeff W.; Nordman, Christer E.; Acta Crystallographica Section B 58 (2002) 260–264; doi:10.1107/S0108768101018729

data_2103255
_publ_section_title
;
 Structure and pseudosymmetry of cholesterol at 310K
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              260
_journal_page_last               264
_journal_paper_doi               10.1107/S0108768101018729
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C27 H46 O'
_chemical_formula_weight         386.64
_chemical_name_common            cholestrol
_chemical_name_systematic
;
 ?
;
_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                93.49(3)
_cell_angle_beta                 90.90(3)
_cell_angle_gamma                117.15(3)
_cell_formula_units_Z            16
_cell_length_a                   27.565(10)
_cell_length_b                   38.624(16)
_cell_length_c                   10.748(4)
_cell_measurement_reflns_used    4586
_cell_measurement_temperature    310(2)
_cell_measurement_theta_max      18.98
_cell_measurement_theta_min      2.15
_cell_volume                     10151(7)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT, v.6.02'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      310(2)
_diffrn_measured_fraction_theta_full 0.775
_diffrn_measured_fraction_theta_max 0.775
_diffrn_measurement_device_type  'Syntex P1bar, Bruker CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'MoK\a (CCD), CuK\a (Pbar)'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18051
_diffrn_reflns_theta_full        52.54
_diffrn_reflns_theta_max         52.54
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0.10
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_correction_T_min  0.7802
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.159
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4091
_refine_ls_number_reflns         18051
_refine_ls_number_restraints     482
_refine_ls_restrained_S_all      2.051
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0150P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                18051
_reflns_number_total             21571
_reflns_threshold_expression     >1.5sigma(I)
_cod_data_source_file            bk0099.cif
_cod_data_source_block           chol37
_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_sg_symbol_H-M      P1
_cod_database_code               2103255
_cod_database_fobs_code          2103255