Crystal studies of musk compounds. VII. Molecular structures of 1-<i>tert</i>-butyl-2,4,6-trimethyl-3,5-dinitrobenzene, C~13~H~18~N~2~O~4~ (2), and 1-bromo-3,5-dimethyl-2,4,6-trinitrobenzene, C~8~H~6~BrN~3~O~6~ (4)
De Ridder, Dirk J.A.; Fraanje, Jan; Schenk, Henk; Acta Crystallographica Section C 50 (1994) 749–753; doi:10.1107/S0108270193011242

data_2009737
_publ_section_title
;
 Crystal studies of musk compounds. VII. Molecular structures of
 1-<i>tert</i>-butyl-2,4,6-trimethyl-3,5-dinitrobenzene,
 C~13~H~18~N~2~O~4~ (2), and
 1-bromo-3,5-dimethyl-2,4,6-trinitrobenzene, C~8~H~6~BrN~3~O~6~ (4)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              749
_journal_page_last               753
_journal_paper_doi               10.1107/S0108270193011242
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C8 H6 Br N3 O6 '
_chemical_formula_sum            'C8 H6 Br N3 O6'
_chemical_formula_weight         320.06
_chemical_name_systematic        1-Bromo-3,5-dimethyl-2,4,6-trinitrobenzene
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                77.820(9)
_cell_angle_beta                 84.19(2)
_cell_angle_gamma                76.460(10)
_cell_formula_units_Z            2
_cell_length_a                   5.4224(9)
_cell_length_b                   8.9750(10)
_cell_length_c                   12.094(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    298
_cell_measurement_theta_max      44.8
_cell_measurement_theta_min      40.0
_cell_volume                     558.50(15)
_computing_cell_refinement       'CELCON, comparable to xtal_LATCON'
_computing_data_collection       'CAD4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'xtal_ADDREF (Davenport & Hall, 1990)'
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material
;Xtal BONDLA (Dreissig, Doherty, Stewart & Hall, 1990) and Xtal CIFIO (Hall,
 1990)
;
_computing_structure_refinement  'xtal_CRYLSQ (Olthof-Hazekamp, 1990)'
_computing_structure_solution    'xtal_SIMPEL (Schenk & Hall, 1990)'
_diffrn_ambient_temperature      298
_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
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_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2364
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
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_diffrn_reflns_theta_min         3.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.34
_exptl_absorpt_correction_T_max  1.97
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   'empirical: DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_description       'block shaped crystals'
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.326
_refine_diff_density_min         -1.556
_refine_ls_abs_structure_details none
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_refine_ls_extinction_coef       'g = 4.3(7) x 10^-6^'
_refine_ls_extinction_method     'Zachariasen (1967)'
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_refine_ls_goodness_of_fit_obs   .286
_refine_ls_hydrogen_treatment    refall
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_refine_ls_number_restraints     12
_refine_ls_R_factor_all          .073
_refine_ls_R_factor_obs          .073
_refine_ls_shift/esd_max         .68
_refine_ls_shift/esd_mean        .05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(4.50 + F~obs~ + 0.0062F~obs~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .095
_refine_ls_wR_factor_obs         .095
_reflns_number_observed          2072
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_cod_data_source_file            sh1072.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(4.50 + 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/(4.50 + F~obs~ + 0.0062F~obs~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        558.5(2)
_cod_original_sg_symbol_Hall     -P_1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C8 H6 Br N3 O6 '
_cod_database_code               2009737