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_4342496
_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_formula_moiety         '2(C16 H12 K Mn N2 O4), 3(C H4 O), 2(O0.5)'
_chemical_formula_sum            'C17.5 H18 K Mn N2 O6'
_chemical_formula_weight         446.38
_chemical_name_common            1
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.065(7)
_cell_angle_beta                 97.273(8)
_cell_angle_gamma                100.410(8)
_cell_formula_units_Z            2
_cell_length_a                   9.570(6)
_cell_length_b                   10.427(6)
_cell_length_c                   10.825(6)
_cell_measurement_reflns_used    751
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      19.23
_cell_measurement_theta_min      2.69
_cell_volume                     953.9(10)
_computing_cell_refinement       'APEX2 v2010.11-3 (Bruker AXS, 2010)'
_computing_data_collection       'SMART V5.054 (Bruker AXS, 1998)'
_computing_data_reduction        'APEX2 v2010.11-3 (Bruker AXS, 2010)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.1120
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5100
_diffrn_reflns_theta_full        23.82
_diffrn_reflns_theta_max         23.82
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  0.9631
_exptl_absorpt_correction_T_min  0.8332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER AXS - SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         2932
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1191P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.2036
_reflns_number_gt                1693
_reflns_number_total             2932
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic501842x_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4342493--4342496.cif.'
_cod_original_cell_volume        954.0(10)
_cod_original_formula_sum        'C17.50 H18 K Mn N2 O6'
_cod_database_code               4342496