3,6-Bis(4-<i>tert</i>-butylphenyl)-1,2,4,5-tetrahydropyrrolo[3,4-<i>c</i>]pyrrole-1,4-dione
Mizuguchi, Jin; Acta Crystallographica Section C 54 (1998) 1482–1484; doi:10.1107/S0108270198005563

data_2007749
_publ_section_title
3,6-Bis(4-<i>tert</i>-butylphenyl)-1,2,4,5-tetrahydropyrrolo[3,4-<i>c</i>]pyrrole-1,4-dione
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1482
_journal_page_last               1484
_journal_paper_doi               10.1107/S0108270198005563
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C26 H28 N2 O2'
_chemical_formula_sum            'C26 H28 N2 O2'
_chemical_formula_weight         400.52
_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                96.310(10)
_cell_angle_beta                 91.130(10)
_cell_angle_gamma                82.200(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8720(10)
_cell_length_b                   15.7790(10)
_cell_length_c                   7.2290(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      10.0
_cell_volume                     1108.9(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
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_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298.2
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_sigmaI/netI    0.080
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_l_max       0
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_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_time  60
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_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
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_exptl_crystal_density_meas      1.150
_exptl_crystal_density_method    'flotation in benzene/carbontetrachloride'
_exptl_crystal_description       platelet
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_refine_ls_shift/esd_max         0.0010
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00286|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.087
_reflns_number_observed          2335
_reflns_number_total             3788
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            oa1057.cif
_cod_data_source_block           oa1057
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00286|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00286|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007749