A Linear, Four-Spin Mn(II)-Nitronyl-Nitroxide-Substituted Phosphine Oxide System Exhibiting Both Antiferro- and Ferromagnetic Interactions
Corinne Rancurel; Daniel B. Leznoff; Jean-Pascal Sutter; Philippe Guionneau; Daniel Chasseau; Janis Kliava; Olivier Kahn; Inorganic Chemistry 39 (2000) 1602–1605; doi:10.1021/ic9909678

data_4320822
_publ_section_title
;
 A Linear, Four-Spin Mn(II)-Nitronyl-Nitroxide-Substituted Phosphine Oxide
 System Exhibiting Both Antiferro- and Ferromagnetic Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1602
_journal_page_last               1605
_journal_paper_doi               10.1021/ic9909678
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C27 H29 Cl2 Mn N3 O3 P'
_chemical_formula_sum            'C27 H29 Cl2 Mn N3 O3 P'
_chemical_formula_weight         1200.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.120(10)
_cell_angle_beta                 79.630(10)
_cell_angle_gamma                78.420(10)
_cell_formula_units_Z            2
_cell_length_a                   10.234(2)
_cell_length_b                   10.438(2)
_cell_length_c                   13.853(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.7
_cell_measurement_theta_min      10.3
_cell_volume                     1415.2(4)
_computing_molecular_graphics    Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0050
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8242
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            intense_orange
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plates'
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         8229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+1.3266P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                6232
_reflns_number_total             8229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9909678.cif
_cod_data_source_block           IC9909678
_cod_database_code               4320822