Structures and properties of ferrocene derivatives with different kinds of nitroxide radicals
Nakatsuji, Shin'ichi; Fujiwara, Kazuya; Akutsu, Hiroki; Yamada, Jun-ichi; Satoh, Masaharu; New Journal of Chemistry 37 (2013) 2468–; doi:10.1039/c3nj00343d

data_7053162
_publ_section_title
;
 Structures and properties of ferrocene derivatives with different kinds
 of nitroxide radicals
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2468
_journal_paper_doi               10.1039/c3nj00343d
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C21 H28 Fe N O3'
_chemical_formula_sum            'C21 H28 Fe N O3'
_chemical_formula_weight         398.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.358(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.0132(13)
_cell_length_b                   14.588(4)
_cell_length_c                   22.279(5)
_cell_measurement_reflns_used    4696
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      1.67
_cell_volume                     1945.8(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14000
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             844.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4336
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1962
_reflns_number_gt                2949
_reflns_number_total             4336
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3nj00343d.txt
_cod_data_source_block           V130316a
_cod_original_cell_volume        1945.7(8)
_cod_database_code               7053162