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_1554029
_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 H30, 0.5(C8 H10)'
_chemical_formula_sum            'C46 H35'
_chemical_formula_weight         587.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                76.418(3)
_cell_angle_beta                 88.985(3)
_cell_angle_gamma                66.708(2)
_cell_formula_units_Z            4
_cell_length_a                   10.9977(8)
_cell_length_b                   12.7275(10)
_cell_length_c                   25.4982(19)
_cell_measurement_reflns_used    99271
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.16
_cell_measurement_theta_min      1.30
_cell_volume                     3175.2(4)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            99271
_diffrn_reflns_theta_full        21.50
_diffrn_reflns_theta_max         24.16
_diffrn_reflns_theta_min         1.30
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.046
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         18843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+1.8657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                14607
_reflns_number_total             18843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Compound_2.cif
_cod_data_source_block           compond_2
_cod_database_code               1554029
_shelxl_version_number           2014-1
_shelx_res_checksum              37616
_shelx_hkl_checksum              8179