Cholesteryl 4-Vinylbenzoate
Socci, E. P.; Farmer, B. L.; Chabinyc, M. L.; Fratini, A. V.; Bunning, T. J.; Adams, W. W.; Acta Crystallographica Section C 51 (1995) 888–891; doi:10.1107/S0108270194008541

data_2003425
_publ_section_title
;
 Cholesteryl 4-Vinylbenzoate
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              888
_journal_page_last               891
_journal_paper_doi               10.1107/S0108270194008541
_journal_volume                  51
_journal_year                    1995
_chemical_formula_structural     'C36 H52 O2'
_chemical_formula_sum            'C36 H52 O2'
_chemical_formula_weight         516.81
_chemical_name_systematic        ' cholesteryl-4-vinylbenzoate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_type_scat_source
International_Tables_for_Xray_Crystallography_(1974,_
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.755(2)
_cell_length_b                   24.817(3)
_cell_length_c                   9.101(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      11.74
_cell_measurement_theta_min      9.01
_cell_volume                     3106.7(9)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1989)
_computing_data_collection       CAD4_(Enraf-Nonius,_1989)
_computing_data_reduction        MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEPII_(Johnson,_1976)
_computing_publication_material  MolEN_(Fair,_1990)
_computing_structure_refinement  MolEN_(Fair,_1990)
_computing_structure_solution    SIR_(Burla_et_al.,_1989)
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           Mo_K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5066
_diffrn_reflns_theta_max         29.97
_diffrn_standards_decay_%        1.79
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.9906
_exptl_absorpt_correction_T_min  0.9768
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.10
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.2292
_refine_diff_density_min         0.0000
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_coef       0.00E+00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.912
_refine_ls_hydrogen_treatment    riding
_refine_ls_number_parameters     343
_refine_ls_number_reflns         1470
_refine_ls_R_factor_obs          0.071
_refine_ls_shift/esd_max         0.015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/ [\s^2^(Fo^2^) + 0.0016 Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          1470
_reflns_number_total             5035
_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            cr1099.cif
_cod_data_source_block           c4vbrt
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 4Fo^2^/ [\s^2^(Fo^2^) + 0.0016
Fo^4^]' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 4Fo^2^/
[\s^2^(Fo^2^) + 0.0016 Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3106.0(10)
_cod_database_code               2003425