Stabilizing an exotic dianionic tetrazine bridge in a Ln<sub>2</sub> metallocene.
Mavragani, Niki; Kitos, Alexandros A.; Mansikkamäki, Akseli; Murugesu, Muralee; Chemical science 15 (2024) 16234–16242; doi:10.1039/d4sc03734k

data_1572537
_publ_section_title
;
 Stabilizing an exotic dianionic tetrazine bridge in a Ln<sub>2</sub>
 metallocene.
;
_journal_issue                   39
_journal_name_full               'Chemical science'
_journal_page_first              16234
_journal_page_last               16242
_journal_paper_doi               10.1039/d4sc03734k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C50 H78 N4 O2 Y2, C24 H20 B'
_chemical_formula_sum            'C74 H98 B N4 O2 Y2'
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Air-sensitive,Moisture-sensitive,Oxygen-sensitive
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_space_group_name_Hall           '-I 2ya'
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_audit_update_record
;
2024-05-29 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      213(2)
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \phi scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_av_unetI/netI     0.0206
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_diffrn_reflns_Laue_measured_fraction_max 1.000
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_diffrn_reflns_limit_l_min       -32
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_exptl_absorpt_correction_T_min  0.5996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.065
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_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.270
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_refine_diff_density_max         0.845
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_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0484P)^2^+8.5226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0954
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7129
_reflns_number_total             8623
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc03734k2.cif
_cod_data_source_block           Y2
_cod_depositor_comments
'Adding full bibliography for 1572537--1572539.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               1572537
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.687
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_shelx_res_checksum              43433
_shelx_fab_checksum              19820