Rhenium-Catalysed Hydroboration of Aldehydes and Aldimines
Arévalo, Rebeca; Vogels, Christopher M.; MacNeil, Gregory; Riera, Lucia; Perez, Julio; Westcott, Steve; Dalton Trans.  (2017) –; doi:10.1039/C7DT01549F

data_7043157
_publ_section_title
;
 Rhenium-Catalysed Hydroboration of Aldehydes and Aldimines
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01549F
_journal_year                    2017
_chemical_formula_sum            'C109 H54 B2 Cl2 F48 N6 O6 Re2'
_chemical_formula_weight         2920.50
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
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_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
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_audit_update_record
;
2017-04-18 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
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_diffrn_measured_fraction_theta_max 0.6682
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.9982
_diffrn_reflns_Laue_measured_fraction_max 0.6682
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26530
_diffrn_reflns_point_group_measured_fraction_full 0.9982
_diffrn_reflns_point_group_measured_fraction_max 0.6682
_diffrn_reflns_theta_full        67.4579
_diffrn_reflns_theta_max         69.6294
_diffrn_reflns_theta_min         3.225
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.984
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.46
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_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+4.6160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1051
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_reflns_number_gt                9311
_reflns_number_total             10132
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01549f2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        2733.04(16)
_cod_database_code               7043157
_shelxl_version_number           2014-3
_shelx_res_checksum              2294