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_1506917
_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         ' C29 H37 N7 O6 '
_chemical_formula_sum            'C29 H37 N7 O6'
_chemical_formula_weight         579.66
_chemical_name_systematic
;                                                                               
terpyridine
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-18-03
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 90.80
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.569
_cell_length_b                   21.561
_cell_length_c                   20.662
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2926.161
_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 0.288
_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       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5870
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         4.06
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SORTAV (Blessing) 
;
_exptl_crystal_colour            ' blue '
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             1231.967
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0293
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         1911
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.030835
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Tukey and Prince 
 W = [weight] * [1-(deltaF/6*sigmaF)^2]^2 
 
 16.6 -7.46 14.9 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0666
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                1911
_reflns_number_total             1924
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            ol0479040si20041018_110411.cif
_cod_data_source_block           tpyrad
_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_cell_volume        2925.99731(19)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        ' C29 H37 N7 O6 '
_cod_database_code               1506917