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_7236842
_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         'C52 H56 S2 Si2'
_chemical_formula_sum            'C52 H56 S2 Si2'
_chemical_formula_weight         801.26
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-2014/7 and CIFFIX'
_audit_update_record
;
2017-01-12 deposited with the CCDC.
2017-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.323(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9931(5)
_cell_length_b                   11.3571(4)
_cell_length_c                   15.9701(6)
_cell_measurement_reflns_used    6744
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.24
_cell_measurement_theta_min      2.80
_cell_volume                     2223.86(15)
_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-2014/7</i> (Sheldrick, 2015b)'
_computing_structure_solution    '<i>SHELXT</i> (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Photon-100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_wavelength     0.8857
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23319
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        32.101
_diffrn_reflns_theta_max         32.358
_diffrn_reflns_theta_min         2.799
_diffrn_source                   'synchrotron (ALS, LBNL, Berkeley)'
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Krause et al., 2015)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_description       'tiny shard'
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.038
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.009
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4102
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+0.9807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1375
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2698
_reflns_number_total             4102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc02528a2.cif
_cod_data_source_block           s15002
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7236842
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.986
_shelx_estimated_absorpt_t_max   0.997
_exptl_absorpt_special_details
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by x-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the x-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;
_shelx_res_checksum              47477
_shelx_hkl_checksum              89466