The head-to-head photodimer of indenoindene
Detert, Heiner; Jacobs, Nina; Schollmeyer, Dieter; IUCrData 5 (2020) x200307–; doi:10.1107/S2414314620003077

data_1557517
_publ_section_title
;
 The head-to-head photodimer of indenoindene
;
_journal_coeditor_code           RZ4037
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x200307
_journal_paper_doi               10.1107/S2414314620003077
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C32 H24'
_chemical_formula_moiety         'C32 H24'
_chemical_formula_sum            'C32 H24'
_chemical_formula_weight         408.51
_chemical_name_systematic
Nonacyclo[9.7.7.7^2,10^.0^1,11^.0^2,10^.0^3,8^.0^12,17^.0^19,24^.0^26,31^]dotriaconta-3,5,7,12,14,16,19,21,23,26,28,30-dodecaene
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 91.959(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3106(11)
_cell_length_b                   8.7232(8)
_cell_length_c                   13.4776(12)
_cell_measurement_reflns_used    4760
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.78
_cell_volume                     1093.99(19)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 1996)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 1996)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 1996)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR-2004 (Burla <i>et al.</i>,  2005)
;
_diffrn_ambient_temperature      193(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.023
_diffrn_reflns_theta_min         2.782
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0607
_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^)+(0.1156P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1960
_reflns_number_gt                1416
_reflns_number_total             2604
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz4037sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557517
_cod_database_fobs_code          1557517
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.988
_shelx_hkl_checksum              65328
_shelx_res_checksum              73036