Synthesis, Structure, and Magnetic Properties of [(S)-[PhCH(CH3)N(CH3)3]][Mn(CH3CN)2/3Cr(ox)3].(CH3CN)_(solvate), a 2D Chiral Magnet Containing a Quaternary Ammonium Chiral Cation
Miguel Clemente-León; Eugenio Coronado; Joao C. Dias; Alejandra Soriano-Portillo; Roger D. Willett; Inorganic Chemistry 47 (2008) 6458–6463; doi:10.1021/ic800597w

data_4305618
_publ_section_title
;
Synthesis, Structure, and Magnetic Properties of
[(S)-[PhCH(CH3)N(CH3)3]][Mn(CH3CN)2/3Cr(ox)3].(CH3CN)_(solvate), a 2D
Chiral Magnet Containing a Quaternary Ammonium Chiral Cation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6458
_journal_page_last               6463
_journal_paper_doi               10.1021/ic800597w
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C61 H69 Cr3 Mn3 N8 O36'
_chemical_formula_weight         1811.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           143
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   15.966(2)
_cell_length_b                   15.966(2)
_cell_length_c                   9.3600(19)
_cell_measurement_temperature    571(2)
_cell_volume                     2066.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      571(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0968
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4980
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.7712
_exptl_absorpt_correction_T_min  0.7115
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             926
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.769
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_coef       0.0049(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4980
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1084P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1693
_reflns_number_gt                3474
_reflns_number_total             4980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800597w-file002.cif
_cod_data_source_block           sqz
_cod_database_code               4305618