A spiro-linked pyrene–naphthoquinone
Potenza, Joseph A.; Emge, Thomas J.; Albaneze, Jennifer; Knapp, Spencer; Schugar, Harvey J.; Acta Crystallographica Section C 56 (2000) 1494–1495; doi:10.1107/S0108270100012750

data_2011592
_publ_section_title
;
 A spiro-linked pyrene--naphthoquinone
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1494
_journal_page_last               1495
_journal_paper_doi               10.1107/S0108270100012750
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C32 H22 O4'
_chemical_formula_weight         470.5
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(16)
_cell_angle_beta                 90.000(12)
_cell_angle_gamma                90.000(9)
_cell_formula_units_Z            8
_cell_length_a                   16.591(2)
_cell_length_b                   8.8487(7)
_cell_length_c                   30.996(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      19.6
_cell_volume                     4550.5(15)
_computing_cell_refinement       'Structure Determination Package'
_computing_data_collection
'Structure Determination Package (Enraf Nonius, 1985)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1976) and ORTEP32 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full .965
_diffrn_measured_fraction_theta_max .965
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'omega-theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .0549
_diffrn_reflns_av_sigmaI/netI    .0839
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            10756
_diffrn_reflns_theta_full        70.03
_diffrn_reflns_theta_max         70.03
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .722
_exptl_absorpt_correction_T_max  .9641
_exptl_absorpt_correction_T_min  .8668
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELX-76
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      1.360(10)
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'flat rod'
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .05
_refine_diff_density_max         .182
_refine_diff_density_min         -.190
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .3(3)
_refine_ls_extinction_coef       .00027(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   .990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         5587
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      .990
_refine_ls_R_factor_all          .1253
_refine_ls_R_factor_gt           .0441
_refine_ls_shift/su_max          .011
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0270P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0847
_reflns_number_gt                3023
_reflns_number_total             5587
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1564.cif
_cod_data_source_block           I
_cod_database_code               2011592