Dinitrogen-derived (diarylboryl)diazenido Complexes with Differing Coordination to the Thallium Cation
Bouammali, Amal; Coffinet, Anaïs; Vendier, Laure; Simonneau, Antoine; Dalton Transactions  (2022) –; doi:10.1039/D1DT03905A

data_7709066
_publ_section_title
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 Dinitrogen-derived (diarylboryl)diazenido Complexes with Differing
 Coordination to the Thallium Cation
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_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03905A
_journal_year                    2022
_chemical_formula_moiety
'C64 H48 B Cl F10 N2 P4 Tl W, C32 H12 B F24, 1.5(C6 H6)'
_chemical_formula_sum            'C105 H69 B2 Cl F34 N2 P4 Tl W'
_chemical_formula_weight         2573.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
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2021-10-07 deposited with the CCDC.	2021-12-10 downloaded from the CCDC.
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_cell_angle_alpha                93.001(5)
_cell_angle_beta                 96.278(6)
_cell_angle_gamma                92.960(4)
_cell_formula_units_Z            2
_cell_length_a                   16.7376(8)
_cell_length_b                   17.7790(11)
_cell_length_c                   20.2892(17)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      23.38
_cell_measurement_theta_min      2.67
_cell_volume                     5983.2(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0937
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            72708
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.896
_exptl_absorpt_coefficient_mu    2.476
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2522
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.499
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1329
_refine_ls_number_reflns         20934
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0758P)^2^+4.9242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1479
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14146
_reflns_number_total             20934
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03905a2.cif
_cod_data_source_block           Amal110920
_cod_database_code               7709066
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              17873
_shelx_hkl_checksum              96684
_shelx_fab_checksum              46215
_publcif_funding_html
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