Stabilization of a highly porous metal-organic framework utilizing a carborane-based linker.
Clingerman, Daniel J.; Morris, William; Mondloch, Joseph E.; Kennedy, Robert D.; Sarjeant, Amy A.; Stern, Charlotte; Hupp, Joseph T.; Farha, Omar K.; Mirkin, Chad A.; Chemical communications (Cambridge, England) 51 (2015) 6521–6523; doi:10.1039/c4cc09212k

data_7116948
_publ_section_title
;
 Stabilization of a highly porous metal-organic framework utilizing a
 carborane-based linker.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6521
_journal_page_last               6523
_journal_paper_doi               10.1039/c4cc09212k
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C12 H30 B24'
_chemical_formula_sum            'C12 H30 B24'
_chemical_formula_weight         433.80
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2014-02-19
_audit_creation_method
;
Olex2 1.2
(compiled 2014.02.17 svn.r2891 for OlexSys, GUI svn.r4773)
;
_audit_update_record
;
2014-07-25 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.684(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9932(7)
_cell_length_b                   19.6594(10)
_cell_length_c                   12.4615(6)
_cell_measurement_reflns_used    7026
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.172
_cell_measurement_theta_min      4.202
_cell_volume                     2577.6(2)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.900
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11695
_diffrn_reflns_point_group_measured_fraction_full 0.900
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         63.686
_diffrn_reflns_theta_min         4.202
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.6889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0666 before and 0.0322 after correction.
The Ratio of minimum to maximum transmission is 0.9154.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_description       tablet
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         4190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0691P)^2^+0.5122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1104
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3619
_reflns_number_total             4190
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc09212k2.cif
_cod_data_source_block           n3301
_cod_database_code               7116948
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.877
_olex2_refinement_description
;
;
_shelx_res_checksum              30043
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXD (Sheldrick, 2008)'