Borylative transition metal-free couplings of vinyl iodides with various nucleophiles, alkenes or alkynes.
Seidler, Gesa; Schwenzer, Max; Clausen, Florian; Daniliuc, Constantin G.; Studer, Armido; Chemical science 15 (2024) 1672–1678; doi:10.1039/d3sc06131k

data_1570606
_publ_section_title
;
 Borylative transition metal-free couplings of vinyl iodides with various
 nucleophiles, alkenes or alkynes.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1672
_journal_page_last               1678
_journal_paper_doi               10.1039/d3sc06131k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C27 H35 B Fe O2'
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_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_audit_update_record
;
2023-09-07 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                100.723(3)
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_cell_angle_gamma                111.523(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8635(5)
_cell_length_b                   11.6173(6)
_cell_length_c                   12.5223(7)
_cell_measurement_reflns_used    7164
_cell_measurement_temperature    100.(2)
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_cell_measurement_theta_min      3.9096
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_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
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_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Bruker D8 Venture Photon III'
_diffrn_measurement_device_type  'single crystal diffractometer'
_diffrn_measurement_method       'phi/omega scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0404
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_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_theta_max         66.65
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_diffrn_source                   'Cu ImS'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
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_exptl_absorpt_coefficient_mu    5.161
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10. doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.078
_refine_diff_density_max         1.242
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4219
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_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1312P)^2^+2.5923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3629
_reflns_number_total             4219
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 1570601--1570606.cif.'
_cod_original_cell_volume        1205.26(11)
_cod_database_code               1570606
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