Cation Exchange in Dynamic 3D Porous Magnets: Improvement of the Physical Properties.
Grancha, Thais; Acosta, Alvaro; Cano, Joan; Ferrando-Soria, Jesús; Seoane, Beatriz; Gascon, Jorge; Pasán, Jorge; Armentano, Donatella; Pardo, Emilio; Inorganic chemistry 54 (2015) 10834–10840; doi:10.1021/acs.inorgchem.5b01854

data_1540388
_publ_section_title
;
 Cation Exchange in Dynamic 3D Porous Magnets: Improvement of the Physical
 Properties.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10834
_journal_page_last               10840
_journal_paper_doi               10.1021/acs.inorgchem.5b01854
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C78 H198 Cu6 K4 Mn4 N12 O105'
_chemical_formula_weight         3741.87
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   37.492(8)
_cell_length_b                   37.492(8)
_cell_length_c                   15.557(3)
_cell_measurement_reflns_used    6694
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.6
_cell_measurement_theta_min      2.15
_cell_volume                     21868(8)
_computing_cell_refinement       'Bruker APEX'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.812
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3110
_diffrn_reflns_av_unetI/netI     0.1685
_diffrn_reflns_laue_measured_fraction_full 0.812
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            104887
_diffrn_reflns_point_group_measured_fraction_full 0.812
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.419
_diffrn_reflns_theta_min         0.768
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_description       prism
_exptl_crystal_F_000             7760
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
 The contribution to the diffraction pattern from the highly disordered 
 water molecules of crystallization (276 molecules of H2O located in the 
 voids of the lattice), were subtracted from the observed data 
 by using the SQUEEZE method
;
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         8826
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.527
_refine_ls_R_factor_all          0.2687
_refine_ls_R_factor_gt           0.1699
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3668
_refine_ls_wR_factor_ref         0.3939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3628
_reflns_number_total             8826
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01854_si_003.cif
_cod_data_source_block           K+_MOF
_cod_depositor_comments
'Adding full bibliography for 1540387--1540388.cif.'
_cod_original_cell_volume        21868(10)
_cod_database_code               1540388