Electron Delocalization in Reduced Forms of 2-(BMes2)pyrene and 2,7-Bis(BMes2)pyrene.
Ji, Lei; Edkins, Robert M.; Lorbach, Andreas; Krummenacher, Ivo; Brückner, Charlotte; Eichhorn, Antonius; Braunschweig, Holger; Engels, Bernd; Low, Paul J.; Marder, Todd B.; Journal of the American Chemical Society 137 (2015) 6750–6753; doi:10.1021/jacs.5b03805

data_4123705
_publ_section_title
;
 Electron Delocalization in Reduced Forms of 2-(BMes2)pyrene and
 2,7-Bis(BMes2)pyrene.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6750
_journal_page_last               6753
_journal_paper_doi               10.1021/jacs.5b03805
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         '2(C H Cl3), C52 H52 B2'
_chemical_formula_sum            'C54 H54 B2 Cl6'
_chemical_formula_weight         937.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_date             2014-10-18
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                109.364(6)
_cell_angle_beta                 94.604(7)
_cell_angle_gamma                92.908(7)
_cell_formula_units_Z            1
_cell_length_a                   8.3467(19)
_cell_length_b                   10.442(2)
_cell_length_c                   14.843(3)
_cell_measurement_reflns_used    1430
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.75
_cell_measurement_theta_min      2.46
_cell_volume                     1212.4(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_unetI/netI     0.1698
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10390
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.758
_diffrn_reflns_theta_min         1.462
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       needle
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.1537
_refine_ls_R_factor_gt           0.0636
_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^)+(0.0625P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1682
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2351
_reflns_number_total             5162
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b03805_si_002.cif
_cod_data_source_block           cmpd_B2
_cod_depositor_comments
'Adding full bibliography for 4123702--4123707.cif.'
_cod_original_cell_volume        1212.4(5)
_cod_database_code               4123705
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.986
_shelx_estimated_absorpt_t_min   0.929
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C4(H4), C5(H5), C13(H13), C22(H22), C11(H11), C20(H20)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C25(H25A,H25B,
 H25C), C24(H24A,H24B,H24C), C16(H16A,H16B,H16C)
;
_shelx_res_checksum              85488
_shelx_hkl_checksum              78811
_olex2_submission_special_instructions 'No special instructions were received'