Naphtho[2,3-<i>b</i>]cholestane
Parvez, M.; Nicholson, R.; Simion, D.; Sorensen, T. S.; Acta Crystallographica Section C 52 (1996) 2113–2115; doi:10.1107/S0108270196003599

data_2005243
_publ_contact_author
;
    Masood Parvez
    Department of Chemistry
    University of Calgary
    2500 University Drive N.W.
    Calgary, Alberta, Canada T2N 1N4
;
_publ_section_title
;
 Naphtho[2,3-<i>b</i>]cholestane
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2113
_journal_page_last               2115
_journal_paper_doi               10.1107/S0108270196003599
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C35 H50'
_chemical_formula_moiety         'C35 H50'
_chemical_formula_structural     'C35 H50'
_chemical_formula_sum            'C35 H50'
_chemical_formula_weight         470.78
_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'
_cell_angle_alpha                90
_cell_angle_beta                 94.09(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.553(4)
_cell_length_b                   10.893(4)
_cell_length_c                   20.492(2)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    296
_cell_measurement_theta_max      22.8
_cell_measurement_theta_min      18.8
_cell_volume                     1459.0(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software(Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1994)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a '
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2981
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.12
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   ' \y-scans (North, Phillips & Mathews, 1968) '
_exptl_absorpt_process_details   ' \y-scan (3 reflections) '
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             520.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.16
_refine_ls_abs_structure_details ' abs. structure not determined '
_refine_ls_extinction_coef       13.41504
_refine_ls_extinction_method
'Zachariasen_type_2_Gaussian_isotropic (Zachariasen, 1968) '
_refine_ls_goodness_of_fit_obs   3.158
_refine_ls_hydrogen_treatment    ' riding with C-H 0.95 \%A '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         1175
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0595
_refine_ls_shift/esd_max         0.031
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.020(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0611
_reflns_number_observed          1175
_reflns_number_total             2730
_reflns_observed_criterion       ' [I > 3.0\s(I)] '
_cod_data_source_file            fg1167.cif
_cod_data_source_block           1
_cod_depositor_comments
;
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 '1/[\s^2^(Fo) + 0.020(Fo^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^2^(Fo) +
0.020(Fo^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1459.0(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005243