Cage-walking: Vertex Differentiation by Palladium-Catalyzed Isomerization of B(9)-Bromo-meta-Carborane.
Dziedzic, Rafal Miroslaw; Martin, Joshua L.; Axtell, Jonathan C.; Saleh, Liban M. A.; Ong, Ta-Chung; Yang, Yun-Fang; Messina, Marco S.; Rheingold, Arnold L.; Houk, Kendall N.; Spokoyny, Alexander M.; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b04080

data_4126080
_publ_section_title
;
 Cage-walking: Vertex Differentiation by Palladium-Catalyzed Isomerization
 of B(9)-Bromo-meta-Carborane.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b04080
_journal_year                    2017
_chemical_formula_moiety         'C10 H15 B10 N O2'
_chemical_formula_sum            'C10 H15 B10 N O2'
_chemical_formula_weight         289.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2016-06-03
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 93.4180(10)
_cell_angle_gamma                90
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_cell_length_a                   6.88250(10)
_cell_length_b                   34.5844(5)
_cell_length_c                   12.4876(2)
_cell_measurement_reflns_used    8306
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.62
_cell_measurement_theta_min      3.77
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_computing_structure_solution    'XM (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
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_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18866
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.697
_diffrn_reflns_theta_min         2.555
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.2011
_exptl_absorpt_correction_T_min  0.1866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
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_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
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_refine_diff_density_min         -0.400
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         5174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0654
_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^)+(0.1167P)^2^+0.2999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1615
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4567
_reflns_number_total             5174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b04080_si_002.cif
_cod_data_source_block           spok38_a
_cod_database_code               4126080
_olex2_refinement_description
;
;
_shelx_res_checksum              19479
_shelx_hkl_checksum              57559
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'