Exploring orientationally aligned anisotropic large spin molecules with unusual long-distance intermolecular ferromagnetic interactions
Minato, Takuo; Ohata, Yusuke; Ishii, Kazuyuki; Yamaguchi, Kazuya; Mizuno, Noritaka; Suzuki, Kosuke; Journal of Materials Chemistry C 7 (2019) 12918–; doi:10.1039/C9TC00740G

data_7237759
_publ_section_title
;
 Exploring orientationally aligned anisotropic large spin molecules with
 unusual long-distance intermolecular ferromagnetic interactions
;
_journal_issue                   41
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              12918
_journal_paper_doi               10.1039/C9TC00740G
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C120 Cl8 Mn4 N7 O70 Si2 V W18'
_chemical_formula_weight         6579.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   none
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-01-19 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                102.5640(10)
_cell_angle_beta                 96.6350(10)
_cell_angle_gamma                93.4300(10)
_cell_formula_units_Z            2
_cell_length_a                   14.32330(10)
_cell_length_b                   20.1223(2)
_cell_length_c                   34.2013(4)
_cell_measurement_reflns_used    44945
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.472
_cell_measurement_theta_min      0.615
_cell_volume                     9520.16(17)
_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 0.992
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_number            51698
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         29.472
_diffrn_reflns_theta_min         0.615
_exptl_absorpt_coefficient_mu    11.322
_exptl_absorpt_correction_T_max  0.568
_exptl_absorpt_correction_T_min  0.315
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL2000 DENZO SCALEPACK'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    2.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             5896
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.895
_refine_diff_density_min         -3.772
_refine_diff_density_rms         0.725
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1429
_refine_ls_number_reflns         51698
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0938P)^2^+167.6469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1881
_reflns_Friedel_coverage         0.000
_reflns_number_gt                42826
_reflns_number_total             51698
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc00740g2.cif
_cod_data_source_block           II-a_DCE
_cod_database_code               7237759
_shelxl_version_number           2014/6
_shelx_res_checksum              40056