Racemic and enantiomerically pure phenyl α-nitronyl nitroxide radicals: influence of chirality on solution and solid state propertiesElectronic supplementary information (ESI) available: figures showing alternative views of the crystal structures and the shortest distances between SOMOs in the crystals. See http://www.rsc.org/suppdata/jm/b1/b106239p/
Minguet, Maria; Amabilino, David B.; Vidal-Gancedo, José; Wurst, Klaus; Veciana, Jaume; Journal of Materials Chemistry 12 (2002) 570–; doi:10.1039/b106239p

data_7216612
_publ_section_title
;
 Racemic and enantiomerically pure phenyl \a-nitronyl nitroxide radicals:
 influence of chirality on solution and solid state propertiesElectronic
 supplementary information (ESI) available: figures showing alternative
 views of the crystal structures and the shortest distances between SOMOs
 in the crystals. See http://www.rsc.org/suppdata/jm/b1/b106239p/
;
_journal_issue                   3
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              570
_journal_paper_doi               10.1039/b106239p
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'C16 H21 N2 O5'
_chemical_formula_weight         321.35
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                85.847(3)
_cell_angle_beta                 76.415(4)
_cell_angle_gamma                79.503(4)
_cell_formula_units_Z            2
_cell_length_a                   8.5129(5)
_cell_length_b                   9.4113(7)
_cell_length_c                   10.4820(8)
_cell_measurement_reflns_used    3357
_cell_measurement_temperature    218(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      1.0
_cell_volume                     802.25(10)
_computing_data_collection       'Kappa CCD'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      218(2)
_diffrn_measurement_device       'Kappa CCD'
_diffrn_measurement_method       'phi- and omega-scans'
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3668
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       prism
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.041
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_hydrogen_treatment    'mixed; refined at O3'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_obs          0.0430
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.4053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1111
_refine_ls_wR_factor_obs         0.1037
_reflns_number_observed          1957
_reflns_number_total             2354
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b106239p.txt
_cod_data_source_block           d2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.4053P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.4053P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216612