Nanopore-induced host-guest charge transfer phenomena in a metal-organic framework.
Yamamoto, S.; Pirillo, J.; Hijikata, Y.; Zhang, Z.; Awaga, K.; Chemical science 9 (2018) 3282–3289; doi:10.1039/c7sc05390h

data_1548915
_publ_section_title
;
 Nanopore-induced host-guest charge transfer phenomena in a metal-organic
 framework.
;
_journal_issue                   13
_journal_name_full               'Chemical science'
_journal_page_first              3282
_journal_page_last               3289
_journal_paper_doi               10.1039/c7sc05390h
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C78 H58 Mn3.5 N4 O24 S10'
_chemical_formula_sum            'C78 H58 Mn3.5 N4 O24 S10'
_chemical_formula_weight         1934.20
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_update_record
;
2017-12-19 deposited with the CCDC.
2018-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                74.2500
_cell_angle_beta                 71.7510
_cell_angle_gamma                82.3510
_cell_formula_units_Z            2
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_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.00
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_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_molecular_graphics    'CrystalStructure 4.2.2'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33309
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        27.380
_diffrn_reflns_theta_max         27.380
_diffrn_reflns_theta_min         2.996
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  0.725
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_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            'deep green'
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3946.00
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Crystal sponge method'
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_refine_ls_number_restraints     0
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_refine_ls_shift/su_max          0.000
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_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1027P)^2^+9.1078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2057
_refine_ls_wR_factor_ref         0.2324
_reflns_number_gt                12713
_reflns_number_total             18183
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7sc05390h2.cif
_cod_data_source_block           MnMOFTTF2mg-2
_cod_depositor_comments
'Adding full bibliography for 1548915--1548916.cif.'
_cod_original_cell_volume        4399.8543
_cod_database_code               1548915