Soluble Diazaiptycenes: Materials for Solution-Processed Organic Electronics.
Biegger, Philipp; Stolz, Sebastian; Intorp, Sebastian N.; Zhang, Yexiang; Engelhart, Jens U.; Rominger, Frank; Hardcastle, Kenneth I.; Lemmer, Uli; Qian, Xuhong; Hamburger, Manuel; Bunz, U. H. F.; The Journal of organic chemistry 80 (2014) 582–; doi:10.1021/jo502564w

data_4030300
_publ_section_title
;
 Soluble Diazaiptycenes: Materials for Solution-Processed Organic
 Electronics.
;
_journal_issue                   1
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              582
_journal_paper_doi               10.1021/jo502564w
_journal_volume                  80
_journal_year                    2014
_chemical_formula_sum            'C48 H56 N2 Si2'
_chemical_formula_weight         717.12
_chemical_name_common            '1a in manuscript'
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 99.30(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.33(2)
_cell_length_b                   20.33(3)
_cell_length_c                   14.711(19)
_cell_measurement_reflns_used    787
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      12.24
_cell_measurement_theta_min      2.37
_cell_volume                     4820(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.171
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II Quazar'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1853
_diffrn_reflns_av_unetI/netI     0.1286
_diffrn_reflns_Laue_measured_fraction_full 0.171
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9317
_diffrn_reflns_point_group_measured_fraction_full 0.171
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         13.704
_diffrn_reflns_theta_min         1.263
_diffrn_source                   'ImuS microsource'
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.9557
_exptl_absorpt_correction_T_min  0.3859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). <i>SADABS</i>. University of G\"ottingen, Germany.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.988
_exptl_crystal_description       plate
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         1497
_refine_ls_number_restraints     349
_refine_ls_restrained_S_all      1.292
_refine_ls_R_factor_all          0.1998
_refine_ls_R_factor_gt           0.1369
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3663
_refine_ls_wR_factor_ref         0.4113
_reflns_Friedel_coverage         0.000
_reflns_number_gt                852
_reflns_number_total             1497
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo502564w_si_002.cif
_cod_data_source_block           pb6
_cod_depositor_comments
'Adding full bibliography for 4030300--4030301.cif.'
_cod_database_code               4030300
_shelx_estimated_absorpt_t_min   0.963
_shelx_estimated_absorpt_t_max   0.997
_shelxl_version_number           2014-3
_shelx_res_checksum              33253
_shelx_hkl_checksum              42424