Pd(ii)-catalyzed synthesis of bifunctionalized carboranes <i>via</i> cage B-H activation of 1-CH<sub>2</sub>NH<sub>2</sub>-<i>o</i>-carboranes.
Zhang, Xiaolei; Yan, Hong; Chemical science 9 (2018) 3964–3969; doi:10.1039/c8sc01154k

data_1549157
_publ_section_title
;
 Pd(ii)-catalyzed synthesis of bifunctionalized carboranes <i>via</i> cage
 B-H activation of 1-CH<sub>2</sub>NH<sub>2</sub>-<i>o</i>-carboranes.
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              3964
_journal_page_last               3969
_journal_paper_doi               10.1039/c8sc01154k
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C21 H28 B10 N2 O2 S'
_chemical_formula_weight         480.61
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-11-03 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                92.169(3)
_cell_angle_beta                 102.976(2)
_cell_angle_gamma                99.951(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7385(6)
_cell_length_b                   10.4142(8)
_cell_length_c                   15.9824(11)
_cell_measurement_reflns_used    4473
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.320
_cell_measurement_theta_min      0.991
_cell_volume                     1232.30(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9903
_diffrn_reflns_theta_full        25.32
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    0.156
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             500
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0861P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                3091
_reflns_number_total             4473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8sc01154k2.cif
_cod_data_source_block           34
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1549153--1549160.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               1549157