Increased Electrical Conductivity in a Mesoporous Metal-Organic Framework Featuring Metallacarboranes Guests.
Kung, Chung-Wei; Otake, Kenichi; Buru, Cassandra T.; Goswami, Subhadip; Cui, Yuexing; Hupp, Joseph T.; Spokoyny, Alexander M.; Farha, Omar K.; Journal of the American Chemical Society 140 (2018) 3871–3875; doi:10.1021/jacs.8b00605

data_4132033
_publ_section_title
;
 Increased Electrical Conductivity in a Mesoporous Metal-Organic Framework
 Featuring Metallacarboranes Guests.
;
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3871
_journal_page_last               3875
_journal_paper_doi               10.1021/jacs.8b00605
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C88 H44 O32 (Ni C4  B18)0.67 O0.67'
_chemical_formula_sum            'C90.67 H44 B12 Ni0.67 O32.67 Zr6'
_chemical_formula_weight         2372.14
_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-11-28 deposited with the CCDC.
2017-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   38.555(4)
_cell_length_b                   38.555(4)
_cell_length_c                   17.0605(19)
_cell_measurement_reflns_used    3287
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.74
_cell_measurement_theta_min      2.18
_cell_volume                     21963(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1616
_diffrn_reflns_av_unetI/netI     0.0993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            43400
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        23.327
_diffrn_reflns_theta_max         23.327
_diffrn_reflns_theta_min         0.610
_diffrn_source                   'MoK\a I\mS microfocus source with MX Optics'
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS-2014/5; Krause et al., 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.859
_refine_diff_density_min         -3.416
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         5944
_refine_ls_number_restraints     335
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.1167
_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^)+(0.1840P)^2^+138.7965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3224
_refine_ls_wR_factor_ref         0.3438
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4087
_reflns_number_total             5944
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b00605_si_002.cif
_cod_data_source_block           NU1000-NiCB
_cod_original_cell_volume        21962(5)
_cod_database_code               4132033
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              63913
_shelx_hkl_checksum              98056
_shelx_fab_checksum              41110