Alkali-Metal-Ion-Directed Self-Assembly of Redox-Active Manganese(III) Supramolecular Boxes.
González-Riopedre, Gustavo; Bermejo, Manuel R.; Fernández-García, M Isabel; González-Noya, Ana M; Pedrido, Rosa; Rodríguez-Doutón, M Jesús; Maneiro, Marcelino; Inorganic chemistry 54 (2015) 2512–2521; doi:10.1021/ic501842x

data_4342494
_publ_section_title
;
 Alkali-Metal-Ion-Directed Self-Assembly of Redox-Active Manganese(III)
 Supramolecular Boxes.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2512
_journal_page_last               2521
_journal_paper_doi               10.1021/ic501842x
_journal_volume                  54
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C33 H32 Mn2 N4 O11 Rb2, 2(H2 O)'
_chemical_formula_sum            'C33 H36 Mn2 N4 O13 Rb2'
_chemical_formula_weight         977.48
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2011-12-26T14:31:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.232(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6398(15)
_cell_length_b                   17.688(3)
_cell_length_c                   10.5316(17)
_cell_measurement_reflns_used    1725
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.1975
_cell_measurement_theta_min      2.2895
_cell_measurement_wavelength     0.71073
_cell_volume                     1755.0(5)
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7897
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    3.549
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.34585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.85
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.117
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.153(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         7897
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.075
_reflns_number_gt                6683
_reflns_number_total             7897
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501842x_si_003.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4342493--4342496.cif.'
_cod_original_cell_volume        1754.9(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4342494