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_4342493
_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_compound_source        'synthesis as described'
_chemical_formula_moiety         'C16 H16 N2 O4'
_chemical_formula_sum            'C16 H16 N2 O4'
_chemical_formula_weight         300.31
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_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             2006-04-05T16:30:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.310(8)
_cell_angle_beta                 94.205(10)
_cell_angle_gamma                95.464(16)
_cell_formula_units_Z            2
_cell_length_a                   6.545(3)
_cell_length_b                   6.964(3)
_cell_length_c                   15.297(8)
_cell_measurement_reflns_used    1123
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3145
_cell_measurement_theta_min      2.6835
_cell_measurement_wavelength     0.71073
_cell_volume                     689.8(6)
_computing_cell_refinement       'BRUKER SMART'
_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    'Sir 97'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0414
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2589
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.616633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1426P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.2117
_reflns_number_gt                1390
_reflns_number_total             2589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501842x_si_005.cif
_cod_data_source_block           be12if2n
_cod_depositor_comments
'Adding full bibliography for 4342493--4342496.cif.'
_cod_original_cell_volume        689.9(6)
_cod_database_code               4342493