Hydrogen-bonded dihydrotetraazapentacenes.
He, Zikai; Liu, Danqing; Mao, Renxin; Tang, Qin; Miao, Qian; Organic letters 14 (2012) 1050–1053; doi:10.1021/ol203404q

data_1503604
_publ_section_title
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 Hydrogen-bonded dihydrotetraazapentacenes.
;
_journal_issue                   4
_journal_name_full               'Organic letters'
_journal_page_first              1050
_journal_page_last               1053
_journal_paper_doi               10.1021/ol203404q
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C40 H52 N4 Si2'
_chemical_formula_weight         645.04
_chemical_name_systematic
; 
 6,13-bis((triisopropylsilyl)ethynyl)-5,14-dihydro-1,4,5,14-tetraazapentacene 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.243(2)
_cell_angle_beta                 89.120(2)
_cell_angle_gamma                79.670(2)
_cell_formula_units_Z            1
_cell_length_a                   7.5446(5)
_cell_length_b                   7.8619(6)
_cell_length_c                   16.9040(12)
_cell_measurement_reflns_used    299
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     965.48(12)
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMEMTER'
_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMEMTER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMEMTER'
_computing_molecular_graphics    'SIEMENS SHETXTL'
_computing_publication_material  'SIEMENS SHETXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMEMTER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16201
_diffrn_reflns_theta_full        27.79
_diffrn_reflns_theta_max         27.79
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.7278
_exptl_absorpt_correction_T_min  0.6293
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0705
_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^)+(0.1163P)^2^+0.2197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1986
_refine_ls_wR_factor_ref         0.2208
_reflns_number_gt                3210
_reflns_number_total             4437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol203404q_si_003.cif
_cod_data_source_block           TIPS-1,4,5,14-DHTAP
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1503604