Bis[N,N′-diisopropylbenzamidinato(−)]silicon(II): Cycloaddition Reactions with Organic 1,3-Dienes and 1,2-Diketones
Laskowski, Nadine; Junold, Konstantin; Kupper, Claudia; Baus, Johannes A.; Burschka, Christian; Tacke, Reinhold; Organometallics 33 (2014) 6141–; doi:10.1021/om500787k

data_4084469
_publ_section_title
;
 Bis[N,N&#x2032;-diisopropylbenzamidinato(&#x2212;)]silicon(II):
 Cycloaddition Reactions with Organic 1,3-Dienes and 1,2-Diketones
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              6141
_journal_paper_doi               10.1021/om500787k
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C44 H56 N4 Si'
_chemical_formula_sum            'C44 H56 N4 Si'
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_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-2013
_cell_angle_alpha                85.02(2)
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_cell_angle_gamma                69.00(2)
_cell_formula_units_Z            2
_cell_length_a                   10.224(2)
_cell_length_b                   10.304(2)
_cell_length_c                   20.956(4)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.1
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_cell_volume                     2024.8(7)
_computing_cell_refinement       Stoe-IPDS
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_computing_molecular_graphics    'ORTEP & POV-Ray'
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_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  image_plate_Stoe-IPDS
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
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_diffrn_reflns_Laue_measured_fraction_full 0.936
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_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20489
_diffrn_reflns_point_group_measured_fraction_full 0.936
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_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.478
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_description       block
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_exptl_crystal_size_min          0.300
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         7475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0562P)^2^+0.3179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1167
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5150
_reflns_number_total             7475
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500787k_si_002.cif
_cod_data_source_block           LAS30C
_cod_depositor_comments
'Adding full bibliography for 4084466--4084473.cif.'
_cod_original_cell_volume        2024.7(8)
_cod_database_code               4084469
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.973
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_shelx_res_checksum              11406
_shelx_hkl_checksum              21403