Heteroaryl Bismuthines: A Novel Synthetic Concept and Metal···π Heteroarene Interaction
Mehring, Michael; Preda, Ana Maria; Schneider, Wolfgang B.; Rainer, Martin; Rueffer, Tobias; Schaarschmidt, Dieter; Lang, Heinrich; Dalton Trans.  (2017) –; doi:10.1039/C7DT01437F

data_7043212
_publ_section_title
;
 Heteroaryl Bismuthines: A Novel Synthetic Concept and
 Metal&#x00B7;&#x00B7;&#x00B7;\p Heteroarene Interaction
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01437F
_journal_year                    2017
_chemical_formula_sum            'C15 H18 Bi N3'
_chemical_formula_weight         449.30
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-03-31 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                77.669(11)
_cell_angle_beta                 75.569(11)
_cell_angle_gamma                83.657(11)
_cell_formula_units_Z            2
_cell_length_a                   7.1009(10)
_cell_length_b                   8.0234(11)
_cell_length_c                   13.7128(15)
_cell_measurement_reflns_used    1607
_cell_measurement_temperature    110
_cell_measurement_theta_max      66.3130
_cell_measurement_theta_min      5.6510
_cell_volume                     737.80(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0443271000
_diffrn_orient_matrix_UB_12      0.1139561000
_diffrn_orient_matrix_UB_13      -0.1077178000
_diffrn_orient_matrix_UB_21      0.0743009000
_diffrn_orient_matrix_UB_22      -0.1593558000
_diffrn_orient_matrix_UB_23      -0.0474787000
_diffrn_orient_matrix_UB_31      -0.2069910000
_diffrn_orient_matrix_UB_32      -0.0198125000
_diffrn_orient_matrix_UB_33      -0.0105463000
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5559
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        64.000
_diffrn_reflns_theta_max         63.996
_diffrn_reflns_theta_min         3.392
_exptl_absorpt_coefficient_mu    23.361
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_description       needle
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         5.208
_refine_diff_density_min         -4.943
_refine_diff_density_rms         0.450
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         4179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0959
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2606
_refine_ls_wR_factor_ref         0.2733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3481
_reflns_number_total             4179
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01437f2.cif
_cod_data_source_block           6
_cod_database_code               7043212
_cell_oxdiff_twin_number         2
_diffrn_oxdiff_twin_integration_method simultaneous
_shelxl_version_number           2013-4
_shelx_res_checksum              30858