Formation of a zwitterionic boronium species from the reaction of a stable carbenoid with borane: CO2 reduction.
Ho, Samuel Y.-F.; So, Cheuk-Wai; Saffon-Merceron, Nathalie; Mézailles, Nicolas; Chemical communications (Cambridge, England) 51 (2015) 2107–2110; doi:10.1039/c4cc09239b

data_7116201
_publ_section_title
;
 Formation of a zwitterionic boronium species from the reaction of a
 stable carbenoid with borane: CO2 reduction.
;
_journal_issue                   11
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2107
_journal_page_last               2110
_journal_paper_doi               10.1039/c4cc09239b
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C51 H62 Cl Li N2 O2 P2'
_chemical_formula_weight         839.36
_space_group_IT_number           2
_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
;
2014-11-18 deposited with the CCDC.
2014-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                63.721(6)
_cell_angle_beta                 84.210(6)
_cell_angle_gamma                63.061(7)
_cell_formula_units_Z            2
_cell_length_a                   13.3879(18)
_cell_length_b                   14.2429(19)
_cell_length_c                   15.839(2)
_cell_measurement_reflns_used    3337
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.58
_cell_measurement_theta_min      2.38
_cell_volume                     2395.4(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0927
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32345
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.9712
_exptl_absorpt_correction_T_min  0.9377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.460
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_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         8943
_refine_ls_number_restraints     337
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0628P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                4727
_reflns_number_total             8943
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc09239b2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7116201--7116202.cif.
;
_cod_original_cell_volume        2395.3(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7116201