Dalton technical issue “Lanthanide and transition metal complexes as molecular magnets Single-molecule magnets within polyoxometalate-based frameworks
Babaei Zarch, Malihe; Mirzaei, Masoud; Bazargan, Maryam; Gupta, Sandeep K.; Meyer, Franc; Mague, Joel T.; Dalton Transactions  (2021) –; doi:10.1039/D1DT01708J

data_7708328
_publ_section_title
;
 Dalton technical issue &#x201C;Lanthanide and transition metal complexes
 as molecular magnets Single-molecule magnets within polyoxometalate-based
 frameworks
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT01708J
_journal_year                    2021
_chemical_formula_moiety         'C56 H46 N8 O27 Tb4, O40 Si W12, 4(H2 O)'
_chemical_formula_sum            'C56 H54 N8 O71 Si Tb4 W12'
_chemical_formula_weight         4845.04
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-11 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.518(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.4692(15)
_cell_length_b                   13.8243(6)
_cell_length_c                   21.0185(10)
_cell_measurement_reflns_used    9371
_cell_measurement_temperature    235(2)
_cell_measurement_theta_max      28.2886
_cell_measurement_theta_min      2.3583
_cell_volume                     9641.4(8)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2020)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2020)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2020)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg & Putz, 2012)'
_computing_publication_material  '<i>SHELXTL</i> (Bruker, 2020)'
_computing_structure_refinement
'<i>SHELXL-2018/1</i> (Sheldrick, 2015<i>b</i>)'
_computing_structure_solution    '<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)'
_diffrn_ambient_temperature      235(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker D8 QUEST PHOTON 3 diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 3 diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            318325
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        28.800
_diffrn_reflns_theta_max         28.820
_diffrn_reflns_theta_min         0.614
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.50
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    17.269
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '<i>SADABS</i> (Krause <i>et al.</i>, 2015)'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    3.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             8704
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.031
_exptl_transmission_factor_max   0.288
_exptl_transmission_factor_min   0.112
_refine_diff_density_max         3.249
_refine_diff_density_min         -3.503
_refine_diff_density_rms         0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1636
_refine_ls_number_reflns         25109
_refine_ls_number_restraints     663
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0633
_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^)+440.2822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1321
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18648
_reflns_number_total             25109
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01708j2.cif
_cod_data_source_block           jtm1462_b
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7708328
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.259
_shelx_estimated_absorpt_t_max   0.617
_shelx_res_checksum              75823