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_7116947
_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         'C10 H18 B16 Cu O5'
_chemical_formula_sum            'C10 H18 B16 Cu O5'
_chemical_formula_weight         454.74
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
_space_group_IT_number           223
_space_group_name_Hall           '-P 4n 2 3'
_space_group_name_H-M_alt        'P m -3 n'
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-03-25
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.12 svn.r2899 for OlexSys, GUI svn.r4796)
;
_audit_update_record
;
2014-07-25 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   28.973(2)
_cell_length_b                   28.973(2)
_cell_length_c                   28.973(2)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      49.800
_cell_measurement_theta_min      3.050
_cell_volume                     24321(3)
_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    'XT (Sheldrick, 2008)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0945
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16503
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        44.460
_diffrn_reflns_theta_max         44.461
_diffrn_reflns_theta_min         2.156
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_T_max  0.4698
_exptl_absorpt_correction_T_min  0.3145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1319 before and 0.0971 after correction.
The Ratio of minimum to maximum transmission is 0.6694.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.373
_exptl_crystal_description       block
_exptl_crystal_F_000             2724
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.185
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.359
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1700
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      2.413
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.1208
_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          0.3451
_refine_ls_wR_factor_ref         0.3726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1012
_reflns_number_total             1700
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc09212k2.cif
_cod_data_source_block           n3398a
_cod_original_cell_volume        24322(5)
_cod_database_code               7116947
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.926
_shelx_estimated_absorpt_t_min   0.894
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5)
3.b Boron cage BH refined with riding coordinates:
 B3(H3), B1(H1), B2(H2), B4(H4)
;
_smtbx_masks_special_details
;
The solvent masking procedure as implemented in Olex2 was used to remove the
electronic contribution of solvent molecules from the refinement.  As the exact
solvent content is not known, only the atoms used in the refinement model are
reported in the formula here.

Total solvent accessible volume / cell = 19269.5 Ang^3^ [79.2%]
Total electron count / cell = 4876.5
;
_shelx_res_checksum              3589
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'