Oligopyridine bis(nitronyl nitroxides): synthesis, structures, electrochemical, magnetic and electronic properties
Ziessel, Raymond; Ulrich, Gilles; Lawson, Raphael C.; Echegoyen, Luis; Journal of Materials Chemistry 9 (1999) 1435–; doi:10.1039/a810044f

data_7213006
_publ_section_title
;
 Oligopyridine bis(nitronyl nitroxides): synthesis, structures,
 electrochemical, magnetic and electronic properties
;
_journal_issue                   7
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1435
_journal_paper_doi               10.1039/a810044f
_journal_volume                  9
_journal_year                    1999
_chemical_formula_moiety         'C19 H27 N5 O4'
_chemical_formula_sum            'C19 H27 N5 O4'
_chemical_formula_weight         389.46
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.30(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.334(5)
_cell_length_b                   10.316(3)
_cell_length_c                   11.990(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    173
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      19.5
_cell_volume                     1966.1(10)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       'Philips/PW1100/16 software 1976'
_computing_data_reduction        'pwredu, local program'
_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      173
_diffrn_measurement_device_type  Philips_PW1100
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Cu-K\a
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_diffrn_reflns_av_R_equivalents  0
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_diffrn_reflns_limit_k_max       10
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_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6844
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_density_method    none
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_refine_ls_abs_structure_details ' ?'
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_refine_ls_shift/esd_mean        0.004
_refine_ls_shift/su_max          0.026
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^)+0.0009 Fo^4^)+3.0'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.047
_refine_ls_wR_factor_ref         0.047
_reflns_number_gt                1849
_reflns_number_total             2490
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            810044fsup1.cif
_cod_data_source_block           st566
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^)+0.0009
Fo^4^)+3.0' 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^)+0.0009 Fo^4^)+3.0'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1966(1)
_cod_database_code               7213006