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_7114291
_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_formula_sum            'C36 H68 N4 O8 Si'
_chemical_formula_weight         713.03
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.5005(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.0646(3)
_cell_length_b                   11.8693(2)
_cell_length_c                   19.1899(3)
_cell_measurement_reflns_used    7456
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      4.08
_cell_volume                     4269.64(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13651
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         4.10
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.9453
_exptl_absorpt_correction_T_min  0.9453
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.55
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0615P)^2^+1.9599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                5113
_reflns_number_total             7471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107430j.txt
_cod_data_source_block           mb28
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_database_code               7114291