(PhC(NtBu)2Al)2(SiH2)4 Six-Membered Heterocycle: Comparable in Structure to Cyclohexane
Roesky, Herbert W.; Li, Jiancheng; Mingdong, Zhong; Keil, Helena; Zhu, Hongping; Herbst-Irmer, Regine; Stalke, Dietmar; Koley, Debasis; De, Sriman; Chemical Communications  (2019) –; doi:10.1039/C8CC10124H

data_7122902
_publ_section_title
;
 (PhC(NtBu)2Al)2(SiH2)4 Six-Membered Heterocycle: Comparable in Structure
 to Cyclohexane
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC10124H
_journal_year                    2019
_chemical_formula_moiety         '2(C36 H64 Al2 N4 Si2), C7 H8'
_chemical_formula_sum            'C39.5 H68 Al2 N4 Si2'
_chemical_formula_weight         709.11
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-10-24 deposited with the CCDC.
2019-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.27(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.949(2)
_cell_length_b                   11.775(2)
_cell_length_c                   20.216(3)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.3025
_cell_measurement_theta_min      2.187
_cell_volume                     4407.6(11)
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.38A'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            86568
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.454
_diffrn_reflns_theta_min         1.100
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_description       block
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         9064
_refine_ls_number_restraints     447
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0351P)^2^+2.4010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7089
_reflns_number_total             9064
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc10124h2.cif
_cod_data_source_block           sad_a_CCDC1
_cod_original_formula_sum        'C39.50 H68 Al2 N4 Si2'
_cod_database_code               7122902
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              80067