A Kryptoracemic Hydroperoxide
Morales, G. A.; Fronczek, F. R.; Acta Crystallographica Section C 52 (1996) 1266–1268; doi:10.1107/S010827019501537X

data_2004929
_publ_section_title
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 A Kryptoracemic Hydroperoxide
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1266
_journal_page_last               1268
_journal_paper_doi               10.1107/S010827019501537X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C16 H19 N1 O2 Si1'
_chemical_formula_sum            'C16 H19 N O2 Si'
_chemical_formula_weight         285.42
_chemical_name_systematic
;
2-(trimethylsilyl)-3-methyl-3H-benz[f]indolyl-3-hydroperoxide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 96.40(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.734(1)
_cell_length_b                   17.075(1)
_cell_length_c                   9.764(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1612.7(3)
_computing_cell_refinement       CAD-4
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIF IN MolEN'
_computing_structure_refinement  'LSFM MolEN'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6931
_diffrn_reflns_theta_max         74.88
_diffrn_standards_decay_%        -5.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.28
_exptl_absorpt_correction_T_max  0.9978
_exptl_absorpt_correction_T_min  0.8942
_exptl_absorpt_correction_type   \y_scans_(North,_Phillips_&_Mathews,_1968)
_exptl_crystal_colour            Golden_yellow
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.11
_refine_ls_abs_structure_details
;
The structure with the opposite direction of the polar axis was refined under
identical circumstances, yielding R=0.046, wR=0.054, S=2.433. The better
refinement is reported.
;
_refine_ls_extinction_coef       0.17E-05(2)
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   2.146
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     369
_refine_ls_number_reflns         5807
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0004 Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          5807
_reflns_number_total             6562
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            ta1061.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/[\s^2^(Fo^2^) + 0.0004
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^) + 0.0004 Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1612.8(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C16 H19 N1 O2 Si1'
_cod_database_code               2004929