Access to a pair of ambiphilic phosphine-borane regioisomers by rhodium-catalyzed hydroboration.
Nichols, Brian R.; Akhmedov, Novruz G.; Petersen, Jeffrey L.; Popp, Brian V.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 8456–8465; doi:10.1039/c8dt01467a

data_7046594
_publ_section_title
;
 Access to a pair of ambiphilic phosphine-borane regioisomers by
 rhodium-catalyzed hydroboration.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8456
_journal_page_last               8465
_journal_paper_doi               10.1039/c8dt01467a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C17 H23 B2 F3 K O P'
_chemical_formula_weight         392.04
_chemical_name_systematic
Potassium[[2-(trifluoroborate)ethyl]diphenylphosphine]trihydroboron
_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   mixed
_audit_update_record
;
2018-03-30 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.3164(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5781(6)
_cell_length_b                   6.9492(3)
_cell_length_c                   17.6391(7)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      32.7103
_cell_measurement_theta_min      3.1817
_cell_volume                     2019.77(14)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS D8 Venture fixed chi'
_diffrn_measurement_method       'omega scan, PHOTON 100 CMOS'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41036
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.15
_diffrn_source_type              'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.509
_exptl_crystal_size_mid          0.489
_exptl_crystal_size_min          0.188
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         5892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0352P)^2^+1.4010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                5176
_reflns_number_total             5892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01467a2.cif
_cod_data_source_block           bp46cms
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' 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 7046592--7046594.cif.
;
_cod_database_code               7046594
_shelx_res_checksum              82097