10,10'-Dinitro-10,10'-(butane-1,4-diyl)dianthracen-9(10<i>H</i>)-one
Arslan, Mustafa; Asker, Erol; Masnovi, John; Baker, Ronald J.; Acta Crystallographica Section E 62 (2006) o2819–o2821; doi:10.1107/S160053680602157X

data_2209486
_publ_section_title
;
 10,10'-Dinitro-10,10'-(butane-1,4-diyl)dianthracen-9(10<i>H</i>)-one
;
_journal_coeditor_code           ER2009
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2819
_journal_page_last               o2821
_journal_paper_doi               10.1107/S160053680602157X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C32 H24 N2 O6'
_chemical_formula_moiety         'C32 H24 N2 O6'
_chemical_formula_sum            'C32 H24 N2 O6'
_chemical_formula_weight         532.53
_chemical_name_common
10,10'-Dinitro-10,10'-(butane-1,4-diyl)di-10H-anthracen-9-one
_chemical_name_systematic
;
10,10'-Dinitro-10,10'-(butane-1,4-diyl)dianthracen-9(10H)-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.728(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3160(10)
_cell_length_b                   8.3300(10)
_cell_length_c                   13.880(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      20.0
_cell_volume                     1296.5(3)
_computing_cell_refinement       'CAD-4/PC Software'
_computing_data_collection       'CAD-4/PC Software (Enraf-Nonius, 1993)'
_computing_data_reduction        'DATRD2 in NRCVAX (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_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  0.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2296
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.9
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.072
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.4238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.096
_refine_ls_wR_factor_ref         0.110
_reflns_number_gt                1638
_reflns_number_total             2296
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            er2009.cif
_cod_data_source_block           I
_cod_original_cell_volume        1296.6(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209486
_cod_database_fobs_code          2209486