Halogen Bonding in Diaza-Triisopropylsilyl-Tetracene Crystals?
Porz, Michael; Rominger, Frank; Bunz, Uwe H. F.; Crystal Growth & Design 14 (2014) 5962–; doi:10.1021/cg5011538

data_4512098
_publ_section_title
;
 Halogen Bonding in Diaza-Triisopropylsilyl-Tetracene Crystals?
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5962
_journal_paper_doi               10.1021/cg5011538
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C38 H48 Br2 N2 Si2'
_chemical_formula_weight         748.78
_chemical_name_common            '5 in manuscript'
_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                96.878(7)
_cell_angle_beta                 100.070(7)
_cell_angle_gamma                90.069(7)
_cell_formula_units_Z            4
_cell_length_a                   13.244(4)
_cell_length_b                   15.750(5)
_cell_length_c                   18.711(6)
_cell_measurement_reflns_used    4119
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.43
_cell_measurement_theta_min      2.36
_cell_volume                     3814(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_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 0.952
_diffrn_measured_fraction_theta_max 0.993
_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  0.0854
_diffrn_reflns_av_unetI/netI     0.1306
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31933
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.838
_diffrn_reflns_theta_min         1.114
_diffrn_source                   'ImuS microsource'
_exptl_absorpt_coefficient_mu    2.216
_exptl_absorpt_correction_T_max  0.8984
_exptl_absorpt_correction_T_min  0.7590
_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            red
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.710
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         13117
_refine_ls_number_restraints     2303
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1653
_refine_ls_R_factor_gt           0.0878
_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^)+(0.1256P)^2^+9.1127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2172
_refine_ls_wR_factor_ref         0.2569
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7105
_reflns_number_total             13117
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5011538_si_002.cif
_cod_data_source_block           mip8
_cod_depositor_comments
'Adding full bibliography for 4512096--4512099.cif.'
_cod_database_code               4512098
_shelx_estimated_absorpt_t_min   0.762
_shelx_estimated_absorpt_t_max   0.879
_shelxl_version_number           2014-3
_shelx_res_checksum              64641
_shelx_hkl_checksum              79793