H<sub>2</sub> activation by zirconaziridinium ions: σ-bond metathesis versus frustrated Lewis pair reactivity.
Budzelaar, Peter H. M.; Hughes, David L.; Bochmann, Manfred; Macchioni, Alceo; Rocchigiani, Luca; Chemical communications (Cambridge, England) 56 (2020) 2542–2545; doi:10.1039/c9cc09466k

data_7125821
_publ_section_title
;
 H<sub>2</sub> activation by zirconaziridinium ions: \s-bond metathesis
 versus frustrated Lewis pair reactivity.
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2542
_journal_page_last               2545
_journal_paper_doi               10.1039/c9cc09466k
_journal_volume                  56
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H34 Zr3, 2(C24 B F20}, 5(C6 H5 Cl)'
_chemical_formula_structural     'H(Cp2 Zr H)3, 2(B(C6H5)4), 5(C6H5Cl)'
_chemical_formula_sum            'C108 H59 B2 Cl5 F40 Zr3'
_chemical_formula_weight         2589.08
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
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_cell_measurement_reflns_used    41741
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'CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)'
_computing_data_collection
'CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)'
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'CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)'
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'SHELXL-2018/3 (Sheldrick, 2018) and WINGX (Farrugia, 2012)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.999
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_diffrn_reflns_Laue_measured_fraction_max 0.999
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_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.12
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;
 Flack x determined using 8283 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.112(6)
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_refine_ls_R_factor_all          0.0592
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+21.2878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1128
_reflns_Friedel_coverage         0.961
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                20023
_reflns_number_total             22692
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           s0204
_cod_depositor_comments          'Adding full bibliography for 7125821.cif.'
_cod_database_code               7125821
_shelx_shelxl_version_number     2018/3
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