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_4037178
_publ_section_title
;
 Bent N-Heteroarenes.
;
_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            'C41 H52 N2 Si2'
_chemical_formula_weight         629.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.082(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.380(9)
_cell_length_b                   8.062(4)
_cell_length_c                   27.836(13)
_cell_measurement_reflns_used    1039
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      16.36
_cell_measurement_theta_min      2.29
_cell_volume                     3783(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      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9347
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        16.769
_diffrn_reflns_theta_max         16.769
_diffrn_reflns_theta_min         1.508
_diffrn_source                   'ImuS microsource'
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.9548
_exptl_absorpt_correction_T_min  0.7909
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_description       needle
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         2113
_refine_ls_number_restraints     567
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          1.955
_refine_ls_shift/su_mean         0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0892P)^2^+15.6573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1928
_refine_ls_wR_factor_ref         0.2227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1344
_reflns_number_total             2113
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo6b01654_si_003.cif
_cod_data_source_block           seh11
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4037178
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              73266
_shelx_hkl_checksum              2802