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_7212970
_publ_section_title
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 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         'C14 H17 N2 O3'
_chemical_formula_sum            'C14 H17 N2 O3'
_chemical_formula_weight         261.30
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.68(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.916(2)
_cell_length_b                   20.003(6)
_cell_length_c                   10.165(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      19.0
_cell_volume                     1347.1(7)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction        process_OpenMoleN_(_1997)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_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
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_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.092
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             556
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_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    noref
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_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.095
_refine_ls_wR_factor_ref         0.055
_reflns_number_gt                1361
_reflns_number_total             3024
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            808018fsup1.cif
_cod_data_source_block           m-IMBAH
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
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^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1347(1)
_cod_database_code               7212970