Crystal structure of 1,2-dibenzoylacenaphthylene
Greenberg, Fred H.; Nazarenko, Alexander Y.; Acta Crystallographica Section E 71 (2015) o487–o488; doi:10.1107/S2056989015011160

data_2240826
_publ_section_title
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 Crystal structure of 1,2-dibenzoylacenaphthylene
;
_journal_coeditor_code           ZL2628
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o487
_journal_page_last               o488
_journal_paper_doi               10.1107/S2056989015011160
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C26 H16 O2'
_chemical_formula_moiety         'C26 H16 O2'
_chemical_formula_sum            'C26 H16 O2'
_chemical_formula_weight         360.39
_chemical_name_systematic
;
1,2-Dibezoylacenaphthylene
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                71.448(2)
_cell_angle_beta                 66.494(2)
_cell_angle_gamma                84.269(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4578(4)
_cell_length_b                   10.2665(5)
_cell_length_c                   10.9183(4)
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.85
_cell_volume                     921.21(7)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
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APEX2 (Bruker, 2013)
;
_computing_data_reduction
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SAINT (Bruker, 2013)
;
_computing_molecular_graphics
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OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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_computing_structure_refinement
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SHELXL2014 (Sheldrick, 2015a)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015b)
;
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker PHOTON-100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32789
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.498
_diffrn_reflns_theta_min         2.853
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9511
_exptl_absorpt_correction_T_min  0.8671
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS-2014/5; Bruker, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       block
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.1858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                3721
_reflns_number_total             4661
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2628sup1.cif
_cod_data_source_block           I
_cod_database_code               2240826
_shelx_estimated_absorpt_t_min   0.943
_shelx_estimated_absorpt_t_max   0.967
_shelx_hkl_checksum              10382
_shelx_res_checksum              45063
_cod_database_fobs_code 2240826