Interpenetrated 3D Polymeric Metal-Radical Networks Built from a Tetranitroxide Radical and Bis(hexafluoroacethylacetonato) Manganese(II)
Fabrice Mathevet; Dominique Luneau; Journal of the American Chemical Society 123 (2001) 7465–7466; doi:10.1021/ja016133h

data_4115638
_publ_contact_author
;
Luneau, Dominique
D\'epartement de Chimie
Universit\'e de Montr\'eal
CP 6128 Succursale Centre-Ville
Montr\'eal, Qu\'ebec H3C 3J7
;
_publ_contact_author_email       Dominique.Luneau@umontreal.ca
_publ_contact_author_fax         '514 343-7586'
_publ_contact_author_phone       '514 343-2247'
_publ_section_title
;
 Interpenetrated 3D Polymeric Metal-Radical Networks Built from a
 Tetranitroxide Radical and Bis(hexafluoroacethylacetonato) Manganese(II)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7465
_journal_page_last               7466
_journal_paper_doi               10.1021/ja016133h
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C61 H56 F24 Mn2 N4 O12'
_chemical_formula_weight         1602.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.1716(5)
_cell_length_b                   20.1716(5)
_cell_length_c                   41.2300(17)
_cell_measurement_temperature    298(2)
_cell_volume                     16776.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_sigmaI/netI    0.2281
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            67398
_diffrn_reflns_theta_full        29.65
_diffrn_reflns_theta_max         29.65
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.404
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             6496
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         21301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.2469
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.223
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc 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_gt          0.2138
_refine_ls_wR_factor_ref         0.2495
_reflns_number_gt                6472
_reflns_number_total             21301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja016133h_s1.cif
_cod_data_source_block           dl658
_cod_database_code               4115638