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_7703722
_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, 7(H2 O)'
_chemical_formula_sum            'C96 H104 Cl6 Mn6 N6 Na2 O27 Tb'
_chemical_formula_weight         2521.09
_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
_cell_length_a                   19.5854(10)
_cell_length_b                   19.5854(10)
_cell_length_c                   28.5183(18)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.42
_cell_measurement_theta_min      2.79
_cell_volume                     9473.7(9)
_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 0.902
_diffrn_measured_fraction_theta_max 0.990
_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  0.0359
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.902
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19397
_diffrn_reflns_point_group_measured_fraction_full 0.876
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.421
_diffrn_reflns_theta_min         2.506
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.329
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       prism
_exptl_crystal_F_000             3831
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol/ACN/diethylether'
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.078
_refine_diff_density_max         2.469
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.197
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
 At the end of refinement, large voids remained in 
 the structure containing only diffuse electron 
 density that could not be modelled satisfactorily. 
 These voids were thus analyzed and taken into account 
 by PLATON/SQUEEZE, occupying a total of 1311.7 \%A3 (main voids 
 volumes are 437 \%A3 ), resulting in a significant improvement 
 both in R1 and wR2 factors. 
 The derived figures (electro/volumes) would reasonably 
 account for a number of diffuse small solvent molecules, 
 e.g water or methanol
;
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         6709
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0625
_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^)+(0.1402P)^2^+86.4074P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1844
_refine_ls_wR_factor_ref         0.1883
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    0.849
_reflns_Friedel_fraction_max     0.932
_reflns_number_gt                6430
_reflns_number_total             6709
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00540a2.cif
_cod_data_source_block           mo_i06ub53_0m_b_sq_d
_cod_depositor_comments
'Adding full bibliography for 7703720--7703725.cif.'
_cod_original_cell_volume        9473.7(11)
_cod_database_code               7703722