Catalytic oxidative coupling promoted by bismuth TEMPOxide complexes.
Schwamm, R. J.; Lein, M.; Coles, M. P.; Fitchett, C. M.; Chemical communications (Cambridge, England) 54 (2018) 916–919; doi:10.1039/c7cc08402a

data_7121093
_publ_section_title
;
 Catalytic oxidative coupling promoted by bismuth TEMPOxide complexes.
;
_journal_issue                   8
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              916
_journal_page_last               919
_journal_paper_doi               10.1039/c7cc08402a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C21 H48 Bi N3 O2 Si2'
_chemical_formula_sum            'C21 H48 Bi N3 O2 Si2'
_chemical_formula_weight         639.78
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
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;
2017-10-30 deposited with the CCDC.
2018-01-03 downloaded from the CCDC.
;
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_cell_measurement_temperature    120.00(10)
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_cell_volume                     2800.93(11)
_computing_cell_refinement
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
        (compiled Feb  9 2015,16:26:32)
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        CrysAlisPro, Agilent Technologies,
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_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
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_diffrn_ambient_temperature      120.00(10)
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_diffrn_measured_fraction_theta_max 0.8601
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0192039
_diffrn_orient_matrix_UB_12      -0.0359155
_diffrn_orient_matrix_UB_13      -0.0194262
_diffrn_orient_matrix_UB_21      -0.0415251
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_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.86
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8659
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.86
_diffrn_reflns_theta_full        26.3154
_diffrn_reflns_theta_max         29.3437
_diffrn_reflns_theta_min         3.5618
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.4
_exptl_absorpt_correction_T_max  0.313
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_exptl_absorpt_process_details
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
        (compiled Feb  9 2015,16:26:32)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.4649
_exptl_crystal_size_mid          0.2892
_exptl_crystal_size_min          0.2219
_refine_diff_density_max         0.756
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0242
_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^)+(0.0186P)^2^+2.3105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
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_reflns_number_gt                2979
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc08402a2.cif
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_cod_depositor_comments
'Adding full bibliography for 7121092--7121093.cif.'
_cod_original_cell_volume        2800.94(11)
_cod_database_code               7121093