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_7237758
_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            'C116 Mn4 N11 O78 Si2 V W18'
_chemical_formula_weight         6431.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 105.0709(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.5552(2)
_cell_length_b                   22.3557(2)
_cell_length_c                   29.6380(2)
_cell_measurement_reflns_used    48435
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.499
_cell_measurement_theta_min      0.738
_cell_volume                     18269.3(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 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_number            50367
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         29.499
_diffrn_reflns_theta_min         0.738
_exptl_absorpt_coefficient_mu    11.687
_exptl_absorpt_correction_T_max  0.557
_exptl_absorpt_correction_T_min  0.349
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL2000 DENZO SCALEPACK'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    2.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lod
_exptl_crystal_F_000             11520
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.644
_refine_diff_density_min         -4.405
_refine_diff_density_rms         0.920
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1412
_refine_ls_number_reflns         50367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+308.2519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1510
_reflns_Friedel_coverage         0.000
_reflns_number_gt                41281
_reflns_number_total             50367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc00740g2.cif
_cod_data_source_block           II-b_nitromethane
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7237758
_shelxl_version_number           2014/6
_shelx_res_checksum              54125