Mild Reduction Route to a Redox-Active Silicon Complex: Structure and Properties of (IP2‒)2Si and (IP‒)2Mg(THF) (IP = α-Iminopyridine)
Summerscales, Owen T.; Myers, Thomas W.; Berben, Louise A.; Organometallics 31 (2012) 3463–; doi:10.1021/om300242q

data_4078303
_publ_section_title
;
 Mild Reduction Route to a Redox-Active Silicon Complex: Structure and
 Properties of (IP2--)2Si and (IP--)2Mg(THF) (IP = \a-Iminopyridine)
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              3463
_journal_paper_doi               10.1021/om300242q
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C36 H44 N4 Si'
_chemical_formula_sum            'C36 H44 N4 Si'
_chemical_formula_weight         560.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.86(3)
_cell_angle_beta                 90.354(17)
_cell_angle_gamma                114.433(10)
_cell_formula_units_Z            2
_cell_length_a                   10.118(2)
_cell_length_b                   10.452(3)
_cell_length_c                   16.633(3)
_cell_measurement_reflns_used    8816
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.23
_cell_volume                     1601.1(6)
_computing_cell_refinement       'SAINT (7.68A) (Bruker, 2009)'
_computing_data_collection       'Apex2 (2010-11.3) (Bruker, 2010)'
_computing_data_reduction        'SAINT (7.68A) (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17415
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.9822
_exptl_absorpt_correction_T_min  0.9705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/2 (Sheldrick, 2008)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.29
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_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.408
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7241
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_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+0.6798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                5427
_reflns_number_total             7241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300242q_si_002.cif
_cod_data_source_block           ots40f_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4078303