Reversible formylborane/SO2 coupling at a frustrated Lewis pair framework.
Ye, Ke-Yin; Bursch, Markus; Qu, Zheng-Wang; Daniliuc, Constantin G.; Grimme, Stefan; Kehr, Gerald; Erker, Gerhard; Chemical communications (Cambridge, England) 53 (2017) 633–635; doi:10.1039/c6cc07071j

data_7119284
_publ_section_title
;
 Reversible formylborane/SO2 coupling at a frustrated Lewis pair
 framework.
;
_journal_issue                   3
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              633
_journal_page_last               635
_journal_paper_doi               10.1039/c6cc07071j
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C46 H29 B2 Cl2 F20 O3 P S'
_chemical_formula_weight         1165.24
_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   geom
_audit_update_record
;
2016-08-29 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                81.9990(10)
_cell_angle_beta                 81.4810(10)
_cell_angle_gamma                65.8300(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6838(5)
_cell_length_b                   11.7958(5)
_cell_length_c                   20.5532(9)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.5098
_cell_measurement_theta_min      2.2255
_cell_volume                     2328.18(18)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection
;
APEX2 v.2014.1-1 (Bruker AXS Inc., 2014)

;
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45435
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.20
_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker AXS (2014). SADABS, Version 2014/2, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.573
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         8509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0386P)^2^+2.6947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                6859
_reflns_number_total             8509
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc07071j2.cif
_cod_data_source_block           erk8279
_cod_database_code               7119284
_shelx_res_checksum              4025