Bent N-Heteroarenes.
Hahn, Sebastian; Geyer, Florian L.; Koser, Silke; Tverskoy, Olena; Rominger, Frank; Bunz, Uwe H. F.; The Journal of organic chemistry 81 (2016) 8485–8494; doi:10.1021/acs.joc.6b01654

data_4037179
_publ_section_title
;
 Bent N-Heteroarenes.
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_journal_issue                   18
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8485
_journal_page_last               8494
_journal_paper_doi               10.1021/acs.joc.6b01654
_journal_volume                  81
_journal_year                    2016
_chemical_formula_sum            'C37 H48 N4 S Si2'
_chemical_formula_weight         637.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.497(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.369(4)
_cell_length_b                   12.752(7)
_cell_length_c                   37.432(19)
_cell_measurement_reflns_used    633
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.27
_cell_measurement_theta_min      2.95
_cell_volume                     3516(3)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1310
_diffrn_reflns_av_unetI/netI     0.1771
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            10761
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        20.900
_diffrn_reflns_theta_max         20.900
_diffrn_reflns_theta_min         1.088
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  0.9561
_exptl_absorpt_correction_T_min  0.6962
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3645
_refine_ls_number_restraints     585
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.2248
_refine_ls_R_factor_gt           0.1467
_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^)+(0.1510P)^2^+40.5361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3441
_refine_ls_wR_factor_ref         0.3972
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2099
_reflns_number_total             3645
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo6b01654_si_003.cif
_cod_data_source_block           seh7
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4037179
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.945
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              23323
_shelx_hkl_checksum              16803