The first organic paramagnetic metal containing the aminoxyl radical
Akutsu, Hiroki; Sato, Keiko; Yamashita, Shinji; Yamada, Jun-ichi; Nakatsuji, Shin'ichi; Turner, Scott S.; Journal of Materials Chemistry 18 (2008) 3313–; doi:10.1039/b806694a

data_7202196
_publ_section_title
;
 The first organic paramagnetic metal containing the aminoxyl radical
;
_journal_issue                   28
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3313
_journal_paper_doi               10.1039/b806694a
_journal_volume                  18
_journal_year                    2008
_chemical_formula_moiety         'C24 H20 P, C10 H18 N2 O5 S'
_chemical_formula_sum            'C34 H38 N2 O5 P S'
_chemical_formula_weight         617.72
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.75(3)
_cell_angle_beta                 111.52(2)
_cell_angle_gamma                83.20(2)
_cell_formula_units_Z            2
_cell_length_a                   12.042(3)
_cell_length_b                   12.306(3)
_cell_length_c                   11.691(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.1
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     1597.3(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7690
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_standards_decay_%        0.41
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             654.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     426
_refine_ls_number_reflns         5320
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
6.0395 1.4341 4.7615
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0597
_reflns_number_gt                5316
_reflns_number_total             7342
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b806694a.txt
_cod_data_source_block           '_TPPpcnm'
_cod_original_cell_volume        1597.4(8)
_cod_original_formula_sum        'C34 H38 N2 O5 P S '
_cod_database_code               7202196