N-Heterocyclic Carbene and Cyclic (Alkyl)(amino)carbene Complexes of Vanadium(III) and Vanadium(V)
Horrer, Günther; Mann, Sophie; Krummenacher, Ivo; Braunschweig, Holger; Radius, Udo; Dalton Transactions  (2022) –; doi:10.1039/D2DT01250B

data_7710654
_publ_section_title
;
 N-Heterocyclic Carbene and Cyclic (Alkyl)(amino)carbene Complexes of
 Vanadium(III) and Vanadium(V)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01250B
_journal_year                    2022
_chemical_formula_moiety         'C29 H42 Cl2 N V'
_chemical_formula_sum            'C29 H42 Cl2 N V'
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_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2022-04-21 deposited with the CCDC.	2022-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                110.238(2)
_cell_angle_beta                 92.849(2)
_cell_angle_gamma                103.498(2)
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_cell_length_c                   14.9101(3)
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_cell_measurement_theta_min      3.2100
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_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
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_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_limit_k_min       -12
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.160
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_refine_ls_extinction_method     none
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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^)+(0.0540P)^2^+0.8990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1009
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5407
_reflns_number_total             5641
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01250b2.cif
_cod_data_source_block           compound_9
_cod_depositor_comments
;

2025-03-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         52.65
_cod_original_formula_moiety         'C2.90 H4.20 Cl0.20 N0.10 V0.10'
_cod_original_formula_units_Z            20
_cod_original_formula_sum        'C2.90 H4.20 Cl0.20 N0.10 V0.10'
_cod_database_code               7710654
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              48999
_shelx_hkl_checksum              51150