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_1506916
_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         ' C17 H18 Br1 N4 O2 '
_chemical_formula_sum            'C17 H18 Br N4 O2'
_chemical_formula_weight         390.26
_chemical_melting_point          165
_chemical_name_systematic
;
6-bromo-5'nitronylnitroxide-2,2'-bipyridine
;
_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'
_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                90
_cell_angle_beta                 96.3620(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6600(4)
_cell_length_b                   10.9300(5)
_cell_length_c                   23.1570(7)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1675.30(14)
_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 0.991
_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  0.00
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19655
_diffrn_reflns_theta_max         29.49
_diffrn_reflns_theta_min         4.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.471
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SORTAV (Blessing) 
;
_exptl_crystal_colour            ' blue '
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       ' needle '
_exptl_crystal_F_000             794.798
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0815
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2764
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.089522
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Tukey and Prince 
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2 
 
 30.0 -28.2 23.7 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0448
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                2764
_reflns_number_total             4621
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            ol0479040si20041018_110342.cif
_cod_data_source_block           gior2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
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 21/n 1 '
_cod_original_formula_sum        ' C17 H18 Br1 N4 O2 '
_cod_database_code               1506916