ROMP-Boranes as Moisture-Tolerant and Recyclable Lewis Acid Organocatalysts.
Vidal, Fernando; McQuade, James; Lalancette, Roger; Jäkle, Frieder; Journal of the American Chemical Society 142 (2020) 14427–14431; doi:10.1021/jacs.0c05454

data_4135154
_publ_section_title
;
 ROMP-Boranes as Moisture-Tolerant and Recyclable Lewis Acid
 Organocatalysts.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14427
_journal_page_last               14431
_journal_paper_doi               10.1021/jacs.0c05454
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C25 H12 B Cl2 F10 O, C6 H13 N2, C7 H8'
_chemical_formula_sum            'C38 H33 B Cl2 F10 N2 O'
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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_cell_measurement_temperature    100(2)
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_cell_volume                     3505.39(10)
_computing_cell_refinement       'APEX 2'
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_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.994
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_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32367
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.602
_diffrn_reflns_theta_max         66.602
_diffrn_reflns_theta_min         3.711
_exptl_absorpt_coefficient_mu    2.464
_exptl_absorpt_correction_T_max  0.869
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_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.098
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00021(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0601
_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^)+(0.0443P)^2^+8.5866P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1437
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4558
_reflns_number_total             6161
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c05454_si_002.cif
_cod_data_source_block           180919RAL_FER_OUR_SCHEME_0m_a
_cod_depositor_comments          'Adding full bibliography for 4135154.cif.'
_cod_original_cell_volume        3505.4(1)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4135154
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.712
_shelx_estimated_absorpt_t_max   0.794
_shelx_res_checksum              9730
_shelx_hkl_checksum              17493