A multifunctional high-spin biradical pyrazolylbipyridine-bisnitronylnitroxide.
Zoppellaro, Giorgio; Enkelmann, Volker; Geies, Ahmed; Baumgarten, Martin; Organic letters 6 (2004) 4929–4932; doi:10.1021/ol0479040

data_1506915
_publ_section_title
;
 A multifunctional high-spin biradical
 pyrazolylbipyridine-bisnitronylnitroxide.
;
_journal_issue                   26
_journal_name_full               'Organic letters'
_journal_page_first              4929
_journal_page_last               4932
_journal_paper_doi               10.1021/ol0479040
_journal_volume                  6
_journal_year                    2004
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C28 H33 Cl3 N8 O4 '
_chemical_formula_sum            'C28 H33 Cl3 N8 O4'
_chemical_formula_weight         651.98
_chemical_melting_point          209
_chemical_name_systematic
;                                                                               
4'',5'-bisNN-2,2'-bipyridine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-15-01
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                69.9597(13)
_cell_angle_beta                 65.7760(14)
_cell_angle_gamma                88.9354(12)
_cell_formula_units_Z            2
_cell_length_a                   11.5796(4)
_cell_length_b                   12.3160(5)
_cell_length_c                   12.7410(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1540.85(11)
_computing_cell_refinement
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
 COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_molecular_graphics
; 
 CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2001) 
;
_computing_structure_solution
; 
 SHELXS 86 (Sheldrick, 1986) 
;
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
; 
Enraf Nonius Kappa CCD 
;
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.06
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            31506
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         4.01
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SORTAV (Blessing) 
;
_exptl_crystal_colour            ' blue '
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             681.122
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0740
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         3793
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.027571
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Tukey and Prince 
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2 
 
 11.9 -5.32 7.36 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0571
_reflns_limit_h_max              15
_reflns_limit_h_min              -14
_reflns_limit_k_max              16
_reflns_limit_k_min              -15
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                3793
_reflns_number_total             8016
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            ol0479040si20041018_110318.cif
_cod_data_source_block           asym
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C28 H33 Cl3 N8 O4 '
_cod_database_code               1506915