1,5-Di-tert-butyl-2,4-dinitrobenzene, C~14~H~20~N~2~O~4~
Numan, Milco; Schenk, Henk; Döpp, Dietrich; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 260–262; doi:10.1107/S010827019400836X

data_2003203
_publ_section_title
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 1,5-Di-tert-butyl-2,4-dinitrobenzene, C~14~H~20~N~2~O~4~
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_journal_coden_ASTM              ACSCEE
_journal_issue                   2
_journal_name_full
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 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              260
_journal_page_last               262
_journal_paper_doi               10.1107/S010827019400836X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C14 H20 N2 O4'
_chemical_formula_weight         280.32
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 101.16(1)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   9.446(1)
_cell_length_b                   10.817(3)
_cell_length_c                   15.100(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    247
_cell_measurement_theta_max      43.74
_cell_measurement_theta_min      40.21
_cell_volume                     1513.7(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2719
_diffrn_reflns_theta_max         64.91
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.71
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_description       block
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.35
_refine_diff_density_max         .34
_refine_diff_density_min         -.23
_refine_ls_extinction_coef       228(102)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   .235
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2026
_refine_ls_R_factor_obs          .070
_refine_ls_shift/esd_max         .048
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(6.06+0.0037F^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .087
_reflns_number_observed          2026
_reflns_number_total             2565
_reflns_observed_criterion       refl_observed_if_I_>_2.5_sigma(I)
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/(6.06+0.0037F^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w=1/(6.06+0.0037F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2003203