Persistent vinylnitroxides
Reznikov, Vladimir A.; Pervukhina, Natalia V.; Ikorskii, Vladimir N.; Ovcharenko, Victor I.; Ovcharenko, Ivan V.; Grand, Andre; Chemical Communications  (1999) 539–; doi:10.1039/a900733d

data_7110474
_publ_section_title
;
 Persistent vinylnitroxides
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_journal_issue                   6
_journal_name_full               'Chemical Communications'
_journal_page_first              539
_journal_paper_doi               10.1039/a900733d
_journal_year                    1999
_chemical_formula_sum            'C13 H11 N2 O2'
_chemical_formula_weight         227.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.334(3)
_cell_length_b                   18.203(4)
_cell_length_c                   8.414(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2348.6(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0923
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1512
_diffrn_reflns_theta_full        23.48
_diffrn_reflns_theta_max         23.48
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.089
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_refine_diff_density_max         0.059
_refine_diff_density_min         -0.071
_refine_diff_density_rms         0.016
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1.0(18)
_refine_ls_extinction_coef       0.0056(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.506
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         847
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.505
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          1.061
_refine_ls_shift/su_mean         0.144
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0251
_refine_ls_wR_factor_ref         0.0306
_reflns_number_gt                511
_reflns_number_total             847
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            900733dsup1.cif
_cod_data_source_block           xraydata
_cod_depositor_comments
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The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      Aba2
_cod_database_code               7110474