Spin-Relaxation Properties of a High-Spin Mononuclear MnIIIO6-Containing Complex
Alexios Grigoropoulos; Michael Pissas; Patroklos Papatolis; Vassilis Psycharis; Panayotis Kyritsis; Yiannis Sanakis; Inorganic Chemistry 52 (2013) 12869–12871; doi:10.1021/ic402042e

data_4336739
_publ_section_title
;
 Spin-Relaxation Properties of a High-Spin Mononuclear MnIIIO6-Containing
 Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12869
_journal_page_last               12871
_journal_paper_doi               10.1021/ic402042e
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C73 H62 Cl2 Mn N3 O6 P6'
_chemical_formula_weight         1388.92
_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                95.3180(10)
_cell_angle_beta                 98.2760(10)
_cell_angle_gamma                97.0240(10)
_cell_formula_units_Z            2
_cell_length_a                   13.4849(3)
_cell_length_b                   13.6651(3)
_cell_length_c                   18.6518(3)
_cell_measurement_temperature    170(2)
_cell_volume                     3354.35(12)
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER Image Plate'
_diffrn_measurement_method       '\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            68435
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         6.57
_exptl_absorpt_coefficient_mu    4.132
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5613
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       prism
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.621
_exptl_crystal_size_mid          0.385
_exptl_crystal_size_min          0.361
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         10651
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0321P)^2^+5.7941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                9676
_reflns_number_total             10651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402042e_si_002.cif
_cod_data_source_block           compound1
_cod_database_code               4336739