Structure of 6-<i>tert</i>-butyl-3,3-dimethyl-3<i>H</i>-indolium-1-oxide
De Ridder, D. J. A.; Schenk, H.; Döpp, D.; Acta Crystallographica Section C 49 (1993) 1971–1973; doi:10.1107/S0108270193004925

data_2001234
_publ_contact_author
;
     Dr. Dirk J.A. De Ridder
     University of Bern
     Laboratory for chemical and mineralogical Crystallography
     Freiestrasse 3
     CH-3012 Bern
     SWITZERLAND
;
_publ_section_title
;
 Structure of
 6-<i>tert</i>-butyl-3,3-dimethyl-3<i>H</i>-indolium-1-oxide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1971
_journal_page_last               1973
_journal_paper_doi               10.1107/S0108270193004925
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C14 H19 N O'
_chemical_formula_sum            'C14 H19 N O'
_chemical_formula_weight         217.31
_chemical_name_systematic        6-tert-butyl-3,3-dimethyl-3H-indol-1-oxide
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   10.974(2)
_cell_length_b                   11.8920(10)
_cell_length_c                   19.952(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      34.2
_cell_measurement_theta_min      25
_cell_volume                     2603.8(7)
_computing_cell_refinement       'CELCON program comparable to xtal_LATCON'
_computing_data_collection       'Enraf-Nonius CAD-4 software'
_computing_data_reduction        xtal_ADDREF_SORTRF
_computing_molecular_graphics    PLUTO
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_computing_structure_solution    xtal_SIMPEL
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'ENRAF NONIUS CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Copper K\a'
_diffrn_radiation_wavelength     1.5418
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         74.49
_diffrn_reflns_theta_min         4.43
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_correction_T_max  1.97
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         .244
_refine_diff_density_min         -.242
_refine_ls_abs_structure_details none
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_refine_ls_extinction_coef       9E2(10)
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_refine_ls_goodness_of_fit_all   .525
_refine_ls_goodness_of_fit_obs   .525
_refine_ls_hydrogen_treatment
'H atoms refined with distances and angles restrained'
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_refine_ls_R_factor_obs          .082
_refine_ls_shift/esd_max         .163
_refine_ls_shift/esd_mean        .022
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(2.66 + F~obs~ + 0.032F~obs~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .135
_refine_ls_wR_factor_obs         .135
_reflns_number_observed          688
_reflns_number_total             3040
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            sh1054.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(2.66 + F~obs~ +
0.032F~obs~^2^)' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/(2.66 + F~obs~ + 0.032F~obs~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2603.6(6)
_cod_original_sg_symbol_H-M      P~cab~
_cod_database_code               2001234