Synthesis, characterization, DFT calculations, and reactivity study of a nitrido-bridged dimeric vanadium(iv) complex.
Lugosan, Adriana; Cundari, Thomas; Fleming, Kristin; Dickie, Diane A.; Zeller, Matthias; Ghannam, Jack; Lee, Wei-Tsung; Dalton transactions (Cambridge, England : 2003) 49 (2020) 1200–1206; doi:10.1039/c9dt04544a

data_7703000
_publ_section_title
;
 Synthesis, characterization, DFT calculations, and reactivity study of a
 nitrido-bridged dimeric vanadium(iv) complex.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1200
_journal_page_last               1206
_journal_paper_doi               10.1039/c9dt04544a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C68 H88 Cl N10 O3 V2'
_chemical_formula_weight         1230.81
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-27 deposited with the CCDC.	2019-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                94.679(6)
_cell_angle_beta                 95.011(6)
_cell_angle_gamma                99.765(5)
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_cell_length_b                   16.0342(11)
_cell_length_c                   19.4152(15)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.364
_cell_measurement_theta_min      4.594
_cell_volume                     3215.2(4)
_computing_cell_refinement       'HKL3000 (Otwinowski & Minor, 1997)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_data_reduction        'HKL3000 (Otwinowski & Minor, 1997)'
_computing_structure_refinement
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev794 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type
'Rigaku Rapid II curved image plate diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
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_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_max       19
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_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            62964
_diffrn_reflns_point_group_measured_fraction_full 0.967
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_diffrn_reflns_theta_min         4.594
_diffrn_source                   'microfocus X-ray tube'
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_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       needle
_exptl_crystal_F_000             1306
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_exptl_crystal_size_mid          0.040
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     248
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.2001
_refine_ls_R_factor_gt           0.1087
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1315P)^2^+11.5788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2749
_refine_ls_wR_factor_ref         0.3430
_reflns_Friedel_coverage         0.000
_reflns_number_gt                31570
_reflns_number_total             62964
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04544a2.cif
_cod_data_source_block           3_5
_cod_depositor_comments
'Adding full bibliography for 7702999--7703002.cif.'
_cod_database_code               7703000
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.564
_shelx_estimated_absorpt_t_max   0.881
_shelx_res_checksum              90595