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_4037173
_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            'C46 H54 N2 Si2'
_chemical_formula_weight         691.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.279(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.272(8)
_cell_length_b                   7.4130(16)
_cell_length_c                   29.889(7)
_cell_measurement_reflns_used    3212
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.16
_cell_measurement_theta_min      2.55
_cell_volume                     8014(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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0594
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            18075
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        22.244
_diffrn_reflns_theta_max         22.244
_diffrn_reflns_theta_min         1.126
_diffrn_source                   'ImuS microsource'
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.9567
_exptl_absorpt_correction_T_min  0.8222
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_description       needle
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5040
_refine_ls_number_restraints     417
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0464P)^2^+12.8347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1280
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3398
_reflns_number_total             5040
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo6b01654_si_003.cif
_cod_data_source_block           seh5
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4037173
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.935
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              7841
_shelx_hkl_checksum              7783