Structure and exchange in silicon-linked tetraradicalsElectronic supplementary information (ESI) available: EPR spectra, X-ray crystallographic data and packing views, synthetic and characterization details for 1a and 2, χT plot for 2, and computational summaries for model systems. See http://www.rsc.org/suppdata/cc/b1/b107430j/
Liao, Yi; Baskett, Martha; Lahti, Paul M.; Palacio, Fernando; Chemical Communications  (2002) 252–; doi:10.1039/b107430j

data_7114292
_publ_section_title
;
 Structure and exchange in silicon-linked tetraradicalsElectronic
 supplementary information (ESI) available: EPR spectra, X-ray
 crystallographic data and packing views, synthetic and characterization
 details for 1a and 2, \cT plot for 2, and computational summaries for
 model systems. See http://www.rsc.org/suppdata/cc/b1/b107430j/
;
_journal_issue                   3
_journal_name_full               'Chemical Communications'
_journal_page_first              252
_journal_paper_doi               10.1039/b107430j
_journal_year                    2002
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C40 H52 N4 O4 Si '
_chemical_formula_sum            'C40 H52 N4 O4 Si'
_chemical_formula_weight         680.966
_chemical_name_systematic
;
?
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.661(2)
_cell_length_b                   16.661(2)
_cell_length_c                   7.0586(9)
_cell_measurement_reflns_used    1075
_cell_measurement_temperature    298
_cell_measurement_theta_max      19.980
_cell_measurement_theta_min      4.076
_cell_volume                     1959.4(4)
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_publication_material  'maxus(Mackay et al., 1999)'
_computing_structure_refinement  'maxus(Mackay et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device       KappaCCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.03272
_diffrn_orient_matrix_UB_12      0.00452
_diffrn_orient_matrix_UB_13      0.11829
_diffrn_orient_matrix_UB_21      -0.05026
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      -0.07745
_diffrn_orient_matrix_UB_31      -0.00247
_diffrn_orient_matrix_UB_32      -0.05985
_diffrn_orient_matrix_UB_33      0.00893
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1092
_diffrn_reflns_theta_max         20.61
_exptl_absorpt_coefficient_mu    0.10
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle, 0.150*0.200*0.650 mm'
_exptl_crystal_F_000             732
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   4.832
_refine_ls_goodness_of_fit_gt    5.890
_refine_ls_goodness_of_fit_ref   5.890
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         518
_refine_ls_R_factor_all          0.315
_refine_ls_R_factor_gt           0.246
_refine_ls_shift/su_max          3.951
_refine_ls_shift/su_mean         0.934
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     ' w = 1 / ( s^2^(Fo^2^) + 0.03000 * Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.264
_refine_ls_wR_factor_gt          0.218
_refine_ls_wR_factor_ref         0.218
_reflns_d_resolution_high        0.71
_reflns_d_resolution_low         1.28
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                518
_reflns_number_total             987
_reflns_threshold_expression     'I> 3.00 sigma(I)'
_cod_data_source_file            b107430j.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1959.3(4)
_cod_original_sg_symbol_H-M      'P 42/n        '
_cod_original_formula_sum        'C40 H52 N4 O4 Si '
_cod_database_code               7114292