Chiroptical Properties of the Cisoid Enone Chromophore
Jadwiga Frelek; Wojciech J. Szczepek; Hans Peter Weiss; Guido J. Reiss; Walter Frank; Joachim Brechtel; Bernd Schultheis; Hans-Georg Kuball; Journal of the American Chemical Society 120 (1998) 7010–7019; doi:10.1021/ja973076c

data_4116764
_publ_section_title
;
 Chiroptical Properties of the Cisoid Enone Chromophore
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7010
_journal_page_last               7019
_journal_paper_doi               10.1021/ja973076c
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C32 H52 O'
_chemical_formula_weight         452.74
_chemical_name_systematic
; 
3-Methyl-3\a,5\a-3,3',4',5'-tetrahydrobenzo[2,3]cholest-2-en-1-one 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.579(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.905(2)
_cell_length_b                   7.3620(10)
_cell_length_c                   16.112(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      15.4
_cell_volume                     1405.4(4)
_computing_cell_refinement       'Enraf-Nonius, CAD4-Software, 1989'
_computing_data_collection       'Enraf-Nonius, CAD4-Software, 1989'
_computing_data_reduction        'XCAD4 (Harms,K. University Marburg,1993)'
_computing_molecular_graphics    'SHELXTL-plus (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w/2\Q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6602
_diffrn_reflns_theta_max         70.30
_diffrn_reflns_theta_min         6.36
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_description       'needle shaped'
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.80(55)
_refine_ls_extinction_coef       0.00421(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.322
_refine_ls_goodness_of_fit_obs   1.633
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         2851
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.332
_refine_ls_restrained_S_obs      1.633
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_obs          0.0534
_refine_ls_shift/esd_max         -0.180
_refine_ls_shift/esd_mean        0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0660
_refine_ls_wR_factor_obs         0.0555
_reflns_number_observed          1753
_reflns_number_total             3308
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja973076c_1.cif
_cod_data_source_block           hp6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] 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^)+(0.0000P)^2^+0.0000P] 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      'P 1 21 1 '
_cod_database_code               4116764