5-(2-Phenylethynyl)isobenzofuran-1,3-dione
Yang, Mei-Jia; Men, Jian; Ma, Xiao-Yan; Yi, Shi-Xu; Gao, Guo-Wei; Acta Crystallographica Section E 64 (2008) o2193–; doi:10.1107/S1600536808028407

data_2219976
_publ_section_title
;
 5-(2-Phenylethynyl)isobenzofuran-1,3-dione
;
_journal_coeditor_code           RZ2241
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2193
_journal_paper_doi               10.1107/S1600536808028407
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C16 H8 O3'
_chemical_formula_moiety         'C16 H8 O3'
_chemical_formula_sum            'C16 H8 O3'
_chemical_formula_weight         248.22
_chemical_name_common            4-phenylethynylphthalicanhydride
_chemical_name_systematic
;
5-(2-Phenylethynyl)isobenzofuran-1,3-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                89.06(2)
_cell_angle_beta                 79.31(3)
_cell_angle_gamma                81.04(2)
_cell_formula_units_Z            2
_cell_length_a                   6.998(3)
_cell_length_b                   7.518(3)
_cell_length_c                   11.683(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      11.75
_cell_measurement_theta_min      4.51
_cell_volume                     596.6(4)
_computing_cell_refinement       'DIFRAC (Gabe & White, 1993)'
_computing_data_collection       'DIFRAC (Gabe & White, 1993)'
_computing_data_reduction        'NRCVAX (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Enraf--Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_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  0.0069
_diffrn_reflns_av_sigmaI/netI    0.0843
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2227
_diffrn_reflns_theta_full        25.52
_diffrn_reflns_theta_max         25.52
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        1.804
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.207
_refine_ls_extinction_coef       0.014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1695
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0535P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                1105
_reflns_number_total             2198
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            rz2241.cif
_cod_data_source_block           I
_cod_database_code               2219976
_cod_database_fobs_code          2219976