Orthogonal 4,10 and 6,12 substitution of dibenzo[def,mno]chrysene polycyclic aromatic small molecules
Koldemir, Unsal; Tinkham, Jonathan S.; Johnson, Robert; Lim, Bogyu; Yemam, Henok A.; Gagnon, Kevin J.; Parkin, Sean; Sellinger, Alan; Journal of Materials Chemistry C 5 (2017) 8723–; doi:10.1039/C7TC02528A

data_7236843
_publ_section_title
;
 Orthogonal 4,10 and 6,12 substitution of dibenzo[def,mno]chrysene
 polycyclic aromatic small molecules
;
_journal_issue                   34
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8723
_journal_paper_doi               10.1039/C7TC02528A
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C76 H86 N2 O4 Si2'
_chemical_formula_sum            'C76 H86 N2 O4 Si2'
_chemical_formula_weight         1147.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-01-12 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                64.392(9)
_cell_angle_beta                 89.430(9)
_cell_angle_gamma                89.359(8)
_cell_formula_units_Z            1
_cell_length_a                   8.5286(8)
_cell_length_b                   13.2963(16)
_cell_length_c                   15.0772(19)
_cell_measurement_reflns_used    2608
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      67.90
_cell_measurement_theta_min      3.25
_cell_volume                     1541.7(3)
_computing_cell_refinement       '<i>APEX2</i> (Bruker-AXS, 2006)'
_computing_data_collection       '<i>APEX2</i> (Bruker-AXS, 2006)'
_computing_data_reduction        '<i>APEX2</i> (Bruker-AXS, 2006)'
_computing_molecular_graphics    '<i>XP in SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material
'<i>SHELX</i> (Sheldrick, 2008) and <i>CIFFIX</i> (Parkin, 2013)'
_computing_structure_refinement  '<i>SHELXL-2016/6</i> (Sheldrick, 2015b)'
_computing_structure_solution    '<i>SHELXT</i> (Sheldrick, 2015a)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker X8 Proteum diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_unetI/netI     0.1107
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19592
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.179
_diffrn_reflns_theta_min         3.250
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_process_details   '<i>SADABS</i> (Krause et al., 2015)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       needle
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0620
_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^)+(0.0450P)^2^+0.1132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1619
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3128
_reflns_number_total             5469
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc02528a2.cif
_cod_data_source_block           x14415
_cod_database_code               7236843
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.807
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              42286
_shelx_hkl_checksum              48205