2,5-Diaziridinyl-3-phenyl-<i>p</i>-benzoquinone
Hargreaves, Rob H. J.; Mayalarp, Stephen P.; Butler, John; Lee, Moses; Pennington, William T.; Acta Crystallographica Section C 53 (1997) 749–751; doi:10.1107/S0108270197001224

data_2006223
_publ_section_title
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 2,5-Diaziridinyl-3-phenyl-<i>p</i>-benzoquinone
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              749
_journal_page_last               751
_journal_paper_doi               10.1107/S0108270197001224
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C16 H14 N2 O2'
_chemical_formula_moiety         C6H1O2(C2H4N)2(C6H5)
_chemical_formula_sum            'C16 H14 N2 O2'
_chemical_formula_weight         266.29
_chemical_name_systematic        2,5-diaziridinyl-3-phenylquinone
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0997(9)
_cell_length_b                   9.1740(10)
_cell_length_c                   28.375(5)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      49.21
_cell_measurement_theta_min      25.31
_cell_volume                     1327.5(4)
_computing_cell_refinement       'P3 Software'
_computing_data_collection       'P3 Software (Siemens, 1989)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '2.4 kW X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1354
_diffrn_reflns_theta_max         65
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        -7.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   'empirical via \y scans (Sheldrick, 1990)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.158
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   1.5(8)
_refine_ls_extinction_coef       0.0023(7)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.861
_refine_ls_goodness_of_fit_obs   1.029
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     183
_refine_ls_number_reflns         1354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.861
_refine_ls_restrained_S_obs      1.029
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_obs          .0451
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0795P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1226
_refine_ls_wR_factor_obs         .1094
_reflns_number_observed          831
_reflns_number_total             1354
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha1183.cif
_cod_data_source_block           ha1183
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0795P)^2^] where P = (Fo^2^+2Fc^2^)/3' 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^2^)+(0.0795P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2006223