A Large Spin, Magnetically Anisotropic, Octanuclear Vanadium(III) Wheel
Sorolla, Maurice; Wang, Xiqu; Makarenko, Tatayana; Jacobson, Allan J.; Chemical Communications  (2018) –; doi:10.1039/C8CC08372J

data_7122671
_publ_section_title
;
 A Large Spin, Magnetically Anisotropic, Octanuclear Vanadium(III) Wheel
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC08372J
_journal_year                    2018
_chemical_formula_sum            'C33.43 H141.23 N16.72 O74.84 S16.71 V8'
_chemical_formula_weight         2918.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-05 deposited with the CCDC.
2018-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.175(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0605(7)
_cell_length_b                   47.299(3)
_cell_length_c                   22.5731(14)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.71
_cell_volume                     11791.0(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'narrow frame \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.2443
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50077
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.161
_diffrn_reflns_theta_min         1.576
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6773
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       POLYHEDRON
_exptl_crystal_F_000             6036
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.361
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1706
_refine_ls_number_reflns         28226
_refine_ls_number_restraints     5705
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0639
_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^)+(0.1155P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2033
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13643
_reflns_number_total             28226
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc08372j2.cif
_cod_data_source_block           MS193SUB_sq
_cod_original_cell_volume        11791.1(12)
_cod_database_code               7122671
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.683
_shelx_estimated_absorpt_t_max   0.809
_shelx_res_checksum              33715
_shelx_hkl_checksum              65518
_shelx_fab_checksum              76448