#------------------------------------------------------------------------------
#$Date: 2017-09-12 16:02:29 +0300 (Tue, 12 Sep 2017) $
#$Revision: 200787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/32/2003203.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003203
loop_
_publ_author_name
'Numan, Milco'
'Schenk, Henk'
'Döpp, Dietrich'
_publ_section_title
;
 1,5-Di-tert-butyl-2,4-dinitrobenzene, C₁₄H₂₀N₂O₄
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   2
_journal_name_full
;
 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       'ω/2θ 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+0.0037F²)
_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
;
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 
;
_cod_database_code               2003203
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1 .0620(3) .4255(3) .1766(2) .038(1)
C2 -.0579(3) .3550(3) .1420(2) .041(1)
C3 -.1274(3) .2939(3) .2011(2) .037(1)
C4 -.0792(3) .2946(3) .2945(2) .038(1)
C5 .0451(3) .3647(3) .3231(2) .040(1)
C6 .1201(3) .4322(3) .2682(2) .037(1)
C7 -.1517(4) .2292(3) .3647(2) .046(2)
C8 -.2719(6) .3120(5) .3857(4) .077(3)
C9 -.2143(5) .1021(4) .3327(3) .066(2)
C10 -.0424(6) .2055(6) .4521(3) .082(3)
C11 .2573(3) .5047(3) .3113(2) .045(2)
C12 .3270(5) .4481(5) .4021(3) .074(3)
C13 .3729(4) .5017(5) .2525(3) .070(3)
C14 .2144(5) .6384(4) .3270(4) .075(3)
N1 .1178(3) .4957(3) .1070(2) .051(2)
N2 -.2590(3) .2295(3) .1561(2) .052(2)
O1 .1597(3) .4372(3) .0485(2) .078(2)
O2 .1136(3) .6075(3) .1088(2) .075(2)
O3 -.3754(3) .2703(3) .1680(2) .078(2)
O4 -.2470(3) .1435(3) .1073(2) .081(2)
H2 -.091(3) .358(3) .073(2) .049(9)
H5 .079(3) .363(3) .389(2) .040(8)
H81 -.231(6) .397(4) .410(4) .12(2)
H82 -.344(6) .328(6) .325(3) .14(2)
H83 -.302(5) .263(4) .433(3) .10(2)
H91 -.315(5) .111(5) .290(3) .12(2)
H92 -.125(5) .056(5) .321(4) .14(2)
H93 -.241(5) .050(4) .384(3) .08(1)
H101 .037(5) .151(5) .439(4) .11(2)
H102 -.032(7) .294(4) .477(4) .13(2)
H103 -.102(5) .156(4) .492(3) .10(2)
H121 .262(4) .458(4) .444(3) .08(1)
H122 .348(6) .354(4) .391(4) .12(2)
H123 .424(4) .492(4) .426(3) .10(2)
H131 .387(6) .407(4) .238(3) .10(2)
H132 .340(6) .563(4) .196(3) .11(2)
H133 .461(4) .536(4) .298(3) .08(1)
H141 .194(8) .667(7) .258(3) .17(3)
H142 .133(5) .637(5) .362(3) .12(2)
H143 .310(5) .684(5) .360(4) .13(2)
loop_
_atom_type_symbol
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .017 .009
H Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 0 0
N Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .029 .018
O Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .047 .032
