Syntheses, structures, chiroptical and magnetic properties of chiral clusters built from Schiff bases: a novel [MnIIMnIII6NaI2] core
Escuer, Albert; Mayans, Julia; Font-Bardia, Merce; Górecki, Marcin; Di Bari, Lorenzo; Dalton Trans.  (2017) –; doi:10.1039/C7DT00811B

data_7042646
_publ_section_title
;
 Syntheses, structures, chiroptical and magnetic properties of chiral
 clusters built from Schiff bases: a novel [MnIIMnIII6NaI2] core
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00811B
_journal_year                    2017
_chemical_absolute_configuration rm
_chemical_formula_moiety
'C96 H90 Cl6 Mn7 N6 Na2 O20, 1.5(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C97.5 H100 Cl6 Mn7 N6 Na2 O23.5'
_chemical_formula_weight         2375.09
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-06 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   19.6858(15)
_cell_length_b                   19.6858(15)
_cell_length_c                   28.677(2)
_cell_measurement_reflns_used    4115
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.36
_cell_measurement_theta_min      2.49
_cell_volume                     9624.3(12)
_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 0.997
_diffrn_measured_fraction_theta_max 0.996
_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  0.1093
_diffrn_reflns_av_sigmaI/netI    0.1467
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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       -34
_diffrn_reflns_number            22116
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.392
_diffrn_reflns_theta_min         2.493
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       prism
_exptl_crystal_F_000             3642
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol:acetonitrile 1:1; diethylether'
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Flack x determined using 1922 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.004(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         8692
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0447P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1246
_reflns_Friedel_coverage         0.982
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                5179
_reflns_number_total             8692
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00811b2.cif
_cod_data_source_block           mo_i06ub38a_0m_aa_sq_d
_cod_original_cell_volume        9624.4(16)
_cod_original_formula_sum        'C97.50 H100 Cl6 Mn7 N6 Na2 O23.50'
_cod_database_code               7042646