Field-induced slow magnetic relaxation of octahedrally coordinated mononuclear Fe(III)-, Co(II)-, and Mn(III)-containing polyoxometalates
Rinta Sato; Kosuke Suzuki; Takuo Minato; Masahiro Shinoe; Kazuya Yamaguchi; Noritaka Mizuno; Chem.Commun. 51 (2015) 4081–; doi:10.1039/C4cc09435B

data_7116608
_publ_section_title
;
 Field-induced slow magnetic relaxation of octahedrally coordinated
 mononuclear Fe(III)-, Co(II)-, and Mn(III)-containing polyoxometalates
;
_journal_name_full               Chem.Commun.
_journal_page_first              4081
_journal_paper_doi               10.1039/C4cc09435B
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C114 Mn N7 O74 Si2 W18'
_chemical_formula_weight         6071.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-01-13 deposited with the CCDC.
2015-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.89
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.6567(2)
_cell_length_b                   14.45530(10)
_cell_length_c                   38.3421(3)
_cell_measurement_temperature    123(2)
_cell_volume                     18069.4(2)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_number            24985
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         29.553
_diffrn_reflns_theta_min         1.555
_exptl_absorpt_coefficient_mu    11.561
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_correction_T_min  0.339
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL2000 DENZO SCALEPACK'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             10840
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.980
_refine_diff_density_min         -2.170
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         24985
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+638.1688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1161
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23030
_reflns_number_total             24985
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc09435b2.cif
_cod_data_source_block           shelx_b
_cod_database_code               7116608
_shelx_estimated_absorpt_t_min   0.391
_shelx_estimated_absorpt_t_max   0.596
_shelxl_version_number           2014/6
_shelx_res_checksum              71173
_shelx_hkl_checksum              60847