Pyridyl-Directed Cp*Rh(III)-Catalyzed B(3)-H Acyloxylation of o-Carborane.
Li, Chun-Xiao; Zhang, Hao-Yun; Wong, Tsz-Yung; Cao, Hou-Ji; Yan, Hong; Lu, Chang-Sheng; Organic letters 19 (2017) 5178–5181; doi:10.1021/acs.orglett.7b02450

data_1547263
_publ_section_title
;
 Pyridyl-Directed Cp*Rh(III)-Catalyzed B(3)-H Acyloxylation of
 o-Carborane.
;
_journal_issue                   19
_journal_name_full               'Organic letters'
_journal_page_first              5178
_journal_page_last               5181
_journal_paper_doi               10.1021/acs.orglett.7b02450
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C17 H22 B10 N2 O2'
_chemical_formula_sum            'C17 H22 B10 N2 O2'
_chemical_formula_weight         394.46
_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   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2017-03-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_cell_angle_alpha                101.922(5)
_cell_angle_beta                 101.787(4)
_cell_angle_gamma                102.815(4)
_cell_formula_units_Z            2
_cell_length_a                   7.8102(18)
_cell_length_b                   10.484(2)
_cell_length_c                   14.408(3)
_cell_measurement_reflns_used    1464
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      2.28
_cell_volume                     1086.2(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6850
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         1.497
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0970 before and 0.0324 after correction.
The Ratio of minimum to maximum transmission is 0.9264.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.038
_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     368
_refine_ls_number_reflns         4855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0926P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1800
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2886
_reflns_number_total             4855
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol7b02450_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1547262--1547264.cif.'
_cod_database_code               1547263
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'