Na<sub>2</sub>MnLn<sup>III</sup> clusters with a non-equivalent core: chiral vs. meso isomerism.
Mayans, Júlia; Font-Bardia, Mercè; Escuer, Albert; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4216–4219; doi:10.1039/d0dt00540a

data_7703725
_publ_section_title
;
 Na<sub>2</sub>MnLn<sup>III</sup> clusters with a non-equivalent core:
 chiral vs. meso isomerism.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4216
_journal_page_last               4219
_journal_paper_doi               10.1039/d0dt00540a
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_moiety
'C96 H90 Cl6 Mn6 N6 Na2 O20 Tb, 6.50(H2 O),3(C H4 O)'
_chemical_formula_sum            'C99 H115 Cl6 Mn6 N6 Na2 O29.5 Tb'
_chemical_formula_weight         2608.20
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-02-12 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
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_cell_length_b                   19.5945(5)
_cell_length_c                   28.3967(7)
_cell_measurement_reflns_used    9152
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.51
_cell_volume                     9442.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            26515
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.434
_diffrn_reflns_theta_min         2.079
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       prism
_exptl_crystal_F_000             3978
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol/ACN/diethylether'
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.125
_refine_diff_density_max         1.846
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.019(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         8375
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0779P)^2^+30.0030P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1394
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.942
_reflns_Friedel_fraction_max     0.933
_reflns_number_gt                7577
_reflns_number_total             8375
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00540a2.cif
_cod_data_source_block           mo_i06ub94_0m_b_sq_d
_cod_depositor_comments
'Adding full bibliography for 7703720--7703725.cif.'
_cod_original_cell_volume        9442.1(5)
_cod_original_formula_sum        'C99 H115 Cl6 Mn6 N6 Na2 O29.50 Tb'
_cod_database_code               7703725