Electron Density Analysis of the "O-O" Charge-Shift Bonding in Rubrene Endoperoxide.
Hathwar, Venkatesha R.; Thomsen, Maja K.; Mamakhel, Mohammad Aref H.; Filsø, Mette Ø; Overgaard, Jacob; Iversen, Bo B.; The journal of physical chemistry. A 120 (2016) 7510–7518; doi:10.1021/acs.jpca.6b06588

data_1554030
_publ_section_title
;
 Electron Density Analysis of the &quot;O-O&quot; Charge-Shift Bonding in
 Rubrene Endoperoxide.
;
_journal_issue                   38
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              7510
_journal_page_last               7518
_journal_paper_doi               10.1021/acs.jpca.6b06588
_journal_volume                  120
_journal_year                    2016
_chemical_formula_moiety         'C42 H28 O2, 0.5(C8 H10)'
_chemical_formula_sum            'C46 H33 O2'
_chemical_formula_weight         617.72
_chemical_name_common            'Rubrene peroxide p-xylene monosolvate'
_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'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '06-Apr-04 T16:58:13-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 102.3440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.18270(10)
_cell_length_b                   21.6777(3)
_cell_length_c                   13.41090(10)
_cell_measurement_reflns_used    303099
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      51.4
_cell_measurement_theta_min      2.35
_cell_volume                     3175.85(6)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 '
_computing_molecular_graphics    'XD2006   (Volkov et al, 2006)'
_computing_publication_material  'XD2006   (Volkov et al, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3590
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Xcalibur, Eos, SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            303099
_diffrn_reflns_theta_full        51.43
_diffrn_reflns_theta_max         51.43
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
A face indexed analytical absorption correction 
was performed.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       Block
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.410
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1399
_refine_ls_number_reflns         24545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                24545
_reflns_number_total             35439
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            Compound_1.cif
_cod_data_source_block           Rubrene_Endoperoxide
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1554030