Structure of 1,3,5-triisopropyl-2-nitrobenzene
De Ridder, D. J. A.; Schenk, H.; Döpp, D.; Acta Crystallographica Section C 49 (1993) 1970–1971; doi:10.1107/S0108270193004913

data_2001233
_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 1,3,5-triisopropyl-2-nitrobenzene
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1970
_journal_page_last               1971
_journal_paper_doi               10.1107/S0108270193004913
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C15 H23 N O2'
_chemical_formula_sum            'C15 H23 N O2'
_chemical_formula_weight         249.35
_chemical_melting_point          75.0(5)
_chemical_name_systematic        '1,3,5-triisopropyl-2-nitrobenzene'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I -2ya'
_symmetry_space_group_name_H-M   'I 1 a 1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 114.800(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.851(2)
_cell_length_b                   14.057(2)
_cell_length_c                   11.350(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    253
_cell_measurement_theta_max      33.9
_cell_measurement_theta_min      29.9
_cell_volume                     1571.6(5)
_computing_cell_refinement
' CELCON program, comparable to xtal LATCON (Hall & Stewart, 1990)'
_computing_data_collection
' Enraf-Nonius CAD4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        xtal_ADDREF
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    'xtal SIMPEL'
_diffrn_ambient_temperature      253
_diffrn_measurement_device       'ENRAF NONIUS CAD4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3160
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         69.91
_diffrn_reflns_theta_min         5.32
_diffrn_standards_decay_%        5.8
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_description       rod
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         .137
_refine_diff_density_min         -.227
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       'g = 3 (2) x 10^-6^'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   .284
_refine_ls_goodness_of_fit_obs   .284
_refine_ls_hydrogen_treatment    'noref; methyl hydrogens restrained'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     179
_refine_ls_number_reflns         800
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          .074
_refine_ls_R_factor_obs          .074
_refine_ls_shift/esd_max         .427
_refine_ls_shift/esd_mean        .093
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(6.72 + F~obs~ + 0.0062F~obs~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .096
_refine_ls_wR_factor_obs         .096
_reflns_number_observed          800
_reflns_number_total             1489
_reflns_observed_criterion       refl_observed_if_I____>_2.5__sigma(I___)
_cod_data_source_file            sh1053.cif
_cod_data_source_block           G24ISO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '74.6-75.5' was changed to '75.0(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '74.6-75.5' was changed to '75.0(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(6.72 + F~obs~ +
0.0062F~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/(6.72 + F~obs~ + 0.0062F~obs~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     I_-2ya
_cod_original_sg_symbol_H-M      Ia
_cod_database_code               2001233