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_4030301
_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            'C34 H48 N2 Si2'
_chemical_formula_weight         540.92
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.240(15)
_cell_angle_beta                 98.052(15)
_cell_angle_gamma                93.741(15)
_cell_formula_units_Z            4
_cell_length_a                   7.5797(17)
_cell_length_b                   17.349(3)
_cell_length_c                   26.474(4)
_cell_measurement_reflns_used    105
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      9.60
_cell_volume                     3338.2(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.863
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17196
_diffrn_reflns_theta_full        65.81
_diffrn_reflns_theta_max         65.81
_diffrn_reflns_theta_min         9.04
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  0.9460
_exptl_absorpt_correction_T_min  0.7365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
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_refine_diff_density_max         0.277
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.2515
_refine_ls_R_factor_gt           0.0930
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+2.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.2187
_reflns_number_gt                3254
_reflns_number_total             9967
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo502564w_si_001.cif
_cod_data_source_block           tipsphen
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4030300--4030301.cif.
;
_cod_original_cell_volume        3338.3(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4030301