A cascade approach to hetero-pentanuclear manganese-oxide clusters in polyoxometalates and their single-molecule magnet properties.
Suzuki, Kosuke; Sato, Rinta; Minato, Takuo; Shinoe, Masahiro; Yamaguchi, Kazuya; Mizuno, Noritaka; Dalton transactions (Cambridge, England : 2003) 44 (2015) 14220–14226; doi:10.1039/c5dt01363a

data_7035026
_publ_section_title
;
 A cascade approach to hetero-pentanuclear manganese-oxide clusters in
 polyoxometalates and their single-molecule magnet properties.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14220
_journal_page_last               14226
_journal_paper_doi               10.1039/c5dt01363a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C120 Cl8 Mn4 N7 Ni O70 Si2 W18'
_chemical_formula_weight         6586.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-02-13 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                103.4637(4)
_cell_angle_beta                 97.1819(4)
_cell_angle_gamma                93.1231(5)
_cell_formula_units_Z            2
_cell_length_a                   14.34280(10)
_cell_length_b                   20.17370(10)
_cell_length_c                   34.2468(3)
_cell_measurement_temperature    123(2)
_cell_volume                     9525.34(12)
_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 0.996
_diffrn_measured_fraction_theta_max 0.978
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_number            52105
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         29.535
_diffrn_reflns_theta_min         1.796
_exptl_absorpt_coefficient_mu    11.365
_exptl_absorpt_correction_T_max  0.570
_exptl_absorpt_correction_T_min  0.332
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL2000 DENZO SCALEPACK'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5906
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         5.284
_refine_diff_density_min         -3.614
_refine_diff_density_rms         0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1409
_refine_ls_number_reflns         52105
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0596P)^2^+187.5198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1378
_reflns_Friedel_coverage         0.000
_reflns_number_gt                44172
_reflns_number_total             52105
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01363a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7035023--7035031.cif.'
_cod_original_cell_volume        9525.33(12)
_cod_database_code               7035026
_shelx_estimated_absorpt_t_min   0.399
_shelx_estimated_absorpt_t_max   0.603
_shelxl_version_number           2014/6
_shelx_res_checksum              52869