Metallaaromaticity involving a d<sup>0</sup> early transition metal centre: synthesis, structure, and aromaticity of tantallapyridinazirine complexes.
Yang, Jingting; Xu, Xin; Lin, Zhenyang; Xie, Zuowei; Chemical science 15 (2024) 7943–7948; doi:10.1039/d4sc02629b

data_1571620
_publ_section_title
;
 Metallaaromaticity involving a d<sup>0</sup> early transition metal
 centre: synthesis, structure, and aromaticity of tantallapyridinazirine
 complexes.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              7943
_journal_page_last               7948
_journal_paper_doi               10.1039/d4sc02629b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C41.5 H53 B10 N2 Ta'
_chemical_formula_weight         868.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-14 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.8430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3519(4)
_cell_length_b                   17.5941(8)
_cell_length_c                   28.9963(13)
_cell_measurement_reflns_used    4545
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     4714.3(4)
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
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_exptl_absorpt_coefficient_mu    2.360
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_exptl_absorpt_correction_T_min  0.4779
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0372
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+13.0074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0834
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7767
_reflns_number_total             8484
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc02629b2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 1571618--1571620.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C41.50 H53 B10 N2 Ta'
_cod_database_code               1571620
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_shelx_res_checksum              21437
_shelx_fab_checksum              54549