Detailed magnetic analysis and successful deep-neural-network-based conformational prediction for [VO(dmso)5][BPh4]2
Sakiyama, Hiroshi; Abiko, Takaaki; Yoshida, Kosuke; Shomura, Kaoru; Mitsuhashi, Ryoji; Koyama, Yoshiki; Mikuriya, Masahiro; Koikawa, Masayuki; Mitsumi, Minoru; RSC Advances 10 (2020) 9678–9685; doi:10.1039/D0RA00854K

data_7240093
_publ_section_title
;
 Detailed magnetic analysis and successful deep-neural-network-based
 conformational prediction for [VO(dmso)5][BPh4]2
;
_journal_issue                   16
_journal_name_full               'RSC Advances'
_journal_page_first              9678
_journal_page_last               9685
_journal_paper_doi               10.1039/D0RA00854K
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C10 H30 O6 S5 V, 2(C24 H20 B)'
_chemical_formula_sum            'C58 H70 B2 O6 S5 V'
_chemical_formula_weight         1096.00
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-01-16 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.0600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7605(7)
_cell_length_b                   12.7062(8)
_cell_length_c                   37.334(2)
_cell_measurement_reflns_used    3786
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.02
_cell_measurement_theta_min      2.29
_cell_volume                     5577.9(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            36379
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.553
_diffrn_reflns_theta_min         2.182
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2316
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         13561
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+3.0307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1289
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9770
_reflns_number_total             13561
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra00854k2.cif
_cod_data_source_block           HS11091m_0m
_cod_depositor_comments          'Adding full bibliography for 7240093.cif.'
_cod_original_cell_volume        5578.0(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7240093
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.858
_shelx_estimated_absorpt_t_max   0.907
_shelx_res_checksum              82783