[α-AsW9O33]9- bridged hexagonal cluster of Ln (III) showing field induced SMM behavior: an experimental and theoretical insight
Kapurwan, Sandhya; Sahu, Pradip Kumar Kumar; Raizada, Mukul; Kharel, Ranjan; Konar, Sanjit; Dalton Transactions  (2023) –; doi:10.1039/D3DT00406F

data_7713208
_publ_section_title
;
 [\a-AsW9O33]9- bridged hexagonal cluster of Ln (III) showing field
 induced SMM behavior: an experimental and theoretical insight
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00406F
_journal_year                    2023
_chemical_formula_moiety         'As6 Cs15 K21 O216 Tb6 W54'
_chemical_formula_sum            'As6 Cs15 K21 O216 Tb6 W54'
_chemical_formula_weight         17601.69
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_audit_creation_date             2022-07-26
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-07-26 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   23.461(2)
_cell_length_b                   23.461(2)
_cell_length_c                   14.730(2)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.81
_cell_measurement_theta_min      2.22
_cell_volume                     7021.4(13)
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1570
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            85910
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.451
_diffrn_reflns_theta_max         24.451
_diffrn_reflns_theta_min         1.736
_exptl_absorpt_coefficient_mu    26.516
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.163
_exptl_crystal_description       block
_exptl_crystal_F_000             7536
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .05
_refine_diff_density_max         6.771
_refine_diff_density_min         -4.196
_refine_diff_density_rms         0.758
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         7736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1501
_refine_ls_R_factor_gt           0.0849
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0718P)^2^+2028.7662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1993
_refine_ls_wR_factor_ref         0.2624
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4825
_reflns_number_total             7736
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00406f2.cif
_cod_data_source_block           Tb
_cod_original_cell_volume        7021.8(16)
_cod_database_code               7713208
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Shared sites
{K6, K1}
2. Others
 Fixed Sof: Cs3(0.5) K4(0.5) K6(0.5) K1(0.3333)
;
_shelx_res_checksum              17074
_shelx_hkl_checksum              16470
_olex2_submission_special_instructions 'No special instructions were received'