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_7212969
_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
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_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 H19 N2 O4'
_chemical_formula_sum            'C14 H19 N2 O4'
_chemical_formula_weight         279.32
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_cell_angle_beta                 96.69(2)
_cell_angle_gamma                90
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_cell_length_b                   10.402(3)
_cell_length_c                   6.824(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      19.5
_cell_volume                     1438.4(7)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       'Philips/PW1100/16 software 1976'
_computing_data_reduction        'pwredu, local program'
_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      173
_diffrn_measurement_device_type  Philips_PW1100
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_min         2.0
_diffrn_source                   xray_tube
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_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.788
_exptl_crystal_colour            red
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_exptl_crystal_description       prism
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^)+0.0016 Fo^4^)+4.0'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.058
_refine_ls_wR_factor_ref         0.058
_reflns_number_gt                1342
_reflns_number_total             1850
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            808018fsup1.cif
_cod_data_source_block           pIMBAH
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^)+0.0016
Fo^4^)+4.0' 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^)+0.0016 Fo^4^)+4.0'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1438(1)
_cod_database_code               7212969