Highly Ordered Phenanthroline-Fused Azaacene
An, Cunbin; Guo, Xin; Baumgarten, Martin; Crystal Growth & Design 15 (2015) 5240–; doi:10.1021/acs.cgd.5b00701

data_4513660
_publ_section_title
;
 Highly Ordered Phenanthroline-Fused Azaacene
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5240
_journal_paper_doi               10.1021/acs.cgd.5b00701
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C40 H48 N6 S Si2, C H2 Cl2'
_chemical_formula_sum            'C41 H50 Cl2 N6 S Si2'
_chemical_formula_weight         786.01
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                70.798(5)
_cell_angle_beta                 85.053(6)
_cell_angle_gamma                82.202(6)
_cell_formula_units_Z            2
_cell_length_a                   8.0609(6)
_cell_length_b                   16.2948(11)
_cell_length_c                   17.4620(12)
_cell_measurement_reflns_used    25749
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      67.46
_cell_measurement_theta_min      2.68
_cell_volume                     2143.9(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      193(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details      ' 1076 frames, detector distance = 40 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1508
_diffrn_reflns_av_unetI/netI     0.0942
_diffrn_reflns_laue_measured_fraction_full 0.943
_diffrn_reflns_laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25974
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.816
_diffrn_reflns_theta_min         2.890
_diffrn_source                   'Incoatec microSource Cu'
_exptl_absorpt_coefficient_mu    2.626
_exptl_absorpt_correction_T_max  0.9383
_exptl_absorpt_correction_T_min  0.3168
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_description       needle
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.0049(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.805
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         7321
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.805
_refine_ls_R_factor_all          0.2024
_refine_ls_R_factor_gt           0.1389
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3076
_refine_ls_wR_factor_ref         0.3425
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3754
_reflns_number_total             7321
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00701_si_002.cif
_cod_data_source_block           TIPS-PhNTQ
_cod_depositor_comments
'Adding full bibliography for 4513659--4513660.cif.'
_cod_database_code               4513660
_shelx_estimated_absorpt_t_min   0.302
_shelx_estimated_absorpt_t_max   0.925
_shelxl_version_number           2014-3
_shelx_res_checksum              33449
_shelx_hkl_checksum              44579