Synthesis, structure and properties of benzoic acids bearing para- or meta-imino nitroxides or ortho-nitronyl nitroxide radical centres
Stroh, Christophe; Romero, Francisco M.; Kyritsakas, Nathalie; Catala, Laure; Turek, Philippe; Ziessel, Raymond; Journal of Materials Chemistry 9 (1999) 875–; doi:10.1039/a808018f

data_7212971
_publ_section_title
;
 Synthesis, structure and properties of benzoic acids bearing para- or
 meta-imino nitroxides or ortho-nitronyl nitroxide radical centres
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              875
_journal_paper_doi               10.1039/a808018f
_journal_volume                  9
_journal_year                    1999
_chemical_formula_moiety         C14H17N2O4
_chemical_formula_sum            'C14 H17 N2 O4'
_chemical_formula_weight         277.30
_chemical_name_systematic        ' ?'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.158(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.458(2)
_cell_length_b                   7.6775(6)
_cell_length_c                   15.1702(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      18.4
_cell_volume                     2833.1(3)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction        process_MolEN_(Fair,_1990)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      294
_diffrn_measurement_device_type  Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3215
_diffrn_reflns_theta_max         26.28
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9471
_exptl_absorpt_correction_type   psi_scans_(North,_Phillips,_Mathews,_1968)
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.194
_refine_ls_abs_structure_details ' ?'
_refine_ls_abs_structure_Flack   0(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.395
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     359
_refine_ls_number_reflns         2158
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.064
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0049 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.063
_refine_ls_wR_factor_ref         0.046
_reflns_number_gt                2158
_reflns_number_total             3098
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            808018fsup1.cif
_cod_data_source_block           oNITBAH
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0049
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0049 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2833.2(6)
_cod_original_sg_symbol_Hall     ' C -2yc'
_cod_original_formula_sum        C14H17N2O4
_cod_database_code               7212971