Synthesis of bench-stable solid triorganoindium reagents and reactivity in palladium-catalyzed cross-coupling reactions.
Gil-Negrete, José M; Pérez Sestelo, José; Sarandeses, Luis A.; Chemical communications (Cambridge, England) 54 (2018) 1453–1456; doi:10.1039/c7cc09344f

data_7121178
_publ_section_title
;
 Synthesis of bench-stable solid triorganoindium reagents and reactivity
 in palladium-catalyzed cross-coupling reactions.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1453
_journal_page_last               1456
_journal_paper_doi               10.1039/c7cc09344f
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C25 H25 In N2'
_chemical_formula_sum            'C25 H25 In N2'
_chemical_formula_weight         468.29
_chemical_name_systematic        JMG274V3
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
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_audit_update_record
;
2017-10-11 deposited with the CCDC.
2018-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.628(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3494(7)
_cell_length_b                   12.6121(7)
_cell_length_c                   13.8333(8)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.93
_cell_measurement_theta_min      2.32
_cell_measurement_wavelength     0.71073
_cell_volume                     2130.2(2)
_computing_cell_refinement       'SAINT V8.37A integration software'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_UB_11      -0.017498
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_diffrn_orient_matrix_UB_23      -0.025684
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_diffrn_orient_matrix_UB_32      -0.05753
_diffrn_orient_matrix_UB_33      0.048589
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_Laue_measured_fraction_full 1
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_diffrn_reflns_limit_h_max       19
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_diffrn_reflns_number            100422
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_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.242
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_diffrn_source                   'sealed x-ray tube'
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_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_T_max  0.888
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_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.22
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_refine_diff_density_max         0.543
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_refine_ls_number_reflns         8141
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_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0215P)^2^+0.8146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.059
_reflns_Friedel_coverage         0
_reflns_number_gt                6553
_reflns_number_total             8141
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc09344f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7121178.cif.'
_cod_database_code               7121178
_shelx_estimated_absorpt_t_min   0.79
_shelx_estimated_absorpt_t_max   0.926
_shelx_res_checksum              45031
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