Ethylenediamine-<i>N</i>,<i>N</i>'-dimethyl-<i>N</i>,<i>N</i>'-2,2'-di-6-<i>tert</i>-butyl-1,4-benzoquinone
Raptova, L.; Rapta, M.; Horak, V.; Acta Crystallographica Section C 51 (1995) 734–736; doi:10.1107/S0108270194011091

data_2003319
_publ_section_title
Ethylenediamine-<i>N</i>,<i>N</i>'-dimethyl-<i>N</i>,<i>N</i>'-2,2'-di-6-<i>tert</i>-butyl-1,4-benzoquinone
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              734
_journal_page_last               736
_journal_paper_doi               10.1107/S0108270194011091
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_sum            'C24 H32 N2 O4'
_chemical_formula_weight         412.52
_chemical_melting_point          446.6(5)
_chemical_name_common
' Ethylenediamine-N,N'-dimethyl-N,N'-2,2'-di-6-tert-butyl-1,4-benzoquinone'
_chemical_name_systematic
' Ethylenediamine-N,N'-dimethyl-N,N'-2,2'-di-6-tert-butyl-1,4-benzoquinone'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                83.90(1)
_cell_angle_beta                 84.97(1)
_cell_angle_gamma                85.85(2)
_cell_formula_units_Z            1
_cell_length_a                   6.1970(10)
_cell_length_b                   9.348(2)
_cell_length_c                   9.713(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      6
_cell_volume                     556.20(19)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4/RA 4-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3732
_diffrn_reflns_theta_max         29.03
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       'Transparent blocs'
_exptl_crystal_F_000             222
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_hydrogen_treatment    'H atoms riding, C-H = 0.96\%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_obs          0.0531
_refine_ls_shift/esd_max         0.014
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0731P)^2^ + 0.1064P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1598
_refine_ls_wR_factor_obs         0.1372
_reflns_number_observed          2148
_reflns_number_total             2949
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            bk1067.cif
_cod_data_source_block           lubica2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '173-174\%C' was changed to
'446.6(5)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        556.2(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2003319