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_7709064
_publ_section_title
;
 Dinitrogen-derived (diarylboryl)diazenido Complexes with Differing
 Coordination to the Thallium Cation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03905A
_journal_year                    2022
_chemical_formula_moiety         'C32 H12 B F24, C20 H48 Cl2 P4 W'
_chemical_formula_sum            'C52 H60 B Cl2 F24 P4 W'
_chemical_formula_weight         1530.43
_space_group_crystal_system      triclinic
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_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
;
2021-10-07 deposited with the CCDC.	2021-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                108.898(4)
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_cell_angle_gamma                94.608(5)
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_cell_length_a                   12.84720(10)
_cell_length_b                   14.44610(10)
_cell_length_c                   19.37100(10)
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_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      2.54
_cell_measurement_wavelength     0.71073
_cell_volume                     3370.85(10)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       \w-\f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.990
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_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            66473
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         1.117
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.991
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       plate
_exptl_crystal_F_000             1622
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_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.657
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         11372
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+12.3648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1213
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9236
_reflns_number_total             11372
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03905a2.cif
_cod_data_source_block           AC251
_cod_original_cell_volume        3370.84(9)
_cod_database_code               7709064
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              39080
_shelx_hkl_checksum              8458
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