tert-Butyl 2-Pyridyl Nitroxide Available as a Paramagnetic Chelate Ligand for Strongly Exchange-Coupled Metal−Radical Compounds
Okazawa, Atsushi; Nogami, Takashi; Ishida, Takayuki; Chemistry of Materials 19 (2007) 2733–; doi:10.1021/cm070698g

data_4001374
_publ_section_title
;
 tert-Butyl 2-Pyridyl Nitroxide Available as a Paramagnetic Chelate Ligand
 for Strongly Exchange-Coupled Metal&#x2212;Radical Compounds
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2733
_journal_paper_doi               10.1021/cm070698g
_journal_volume                  19
_journal_year                    2007
_chemical_formula_moiety         'C18 H30 Cl2 N4 Ni O12 '
_chemical_formula_sum            'C18 H30 Cl2 N4 Ni O12'
_chemical_formula_weight         624.06
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      54
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   21.697(8)
_cell_length_b                   8.534(3)
_cell_length_c                   14.165(6)
_cell_measurement_reflns_used    15693
_cell_measurement_temperature    100.
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_cell_volume                     2622.8(17)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13991
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.604
_exptl_absorpt_correction_T_min  0.469
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296.00
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.76
_refine_diff_density_min         -1.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2992
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0010Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                1798
_reflns_number_total             2992
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cm070698gsi20070314_120917.cif
_cod_data_source_block           '_[Ni(2pyNO)2(H2O)2](ClO4)2'
_cod_original_formula_sum        'C18 H30 Cl2 N4 Ni O12 '
_cod_database_code               4001374