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_1548916
_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         'C100 H17.5 Mn3.5 N10 O24'
_chemical_formula_sum            'C100 H17.5 Mn3.5 N10 O24'
_chemical_formula_weight         1952.71
_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                100.9130
_cell_angle_beta                 106.7800
_cell_angle_gamma                100.1190
_cell_formula_units_Z            2
_cell_length_a                   14.6390
_cell_length_b                   16.7430
_cell_length_c                   20.5510
_cell_measurement_temperature    123
_cell_volume                     4591.028
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        Unknown
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2016/4 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device_type  'synchrotron radiation'
_diffrn_radiation_type           'synchrotron radiation'
_diffrn_radiation_wavelength     0.75000
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.929
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            88344
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        26.744
_diffrn_reflns_theta_max         32.247
_diffrn_reflns_theta_min         1.129
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2223.00
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Crystal sponge'
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1215
_refine_ls_number_reflns         23143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.055
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1802P)^2^+2.4223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2574
_refine_ls_wR_factor_ref         0.2772
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16467
_reflns_number_total             23143
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7sc05390h2.cif
_cod_data_source_block           Template
_cod_depositor_comments
'Adding full bibliography for 1548915--1548916.cif.'
_cod_original_cell_volume        4591.0276
_cod_database_code               1548916