Vanadyl complexes supported by O,O-and N,O-chelate ligation: Structures and polymerization catalysis
Shibata, Kaname; Michiue, Kenji; Motuzis, Ignas; Elsegood, Mark Robert James; Redshaw, Carl; Dalton Transactions  (2026) –; doi:10.1039/D6DT00387G

data_7720687
_publ_section_title
;
 Vanadyl complexes supported by O,O- and N,O-chelate ligation: structures
 and polymerization catalysis.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5644
_journal_page_last               5666
_journal_paper_doi               10.1039/d6dt00387g
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C38 H43 I4 N2 O3 V, 0.5(C2 H3 N)'
_chemical_formula_sum            'C39 H44.5 I4 N2.5 O3 V'
_chemical_formula_weight         1154.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2026-01-19 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.109(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.3991(6)
_cell_length_b                   12.4635(3)
_cell_length_c                   27.4973(8)
_cell_measurement_reflns_used    43357
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.82
_cell_measurement_theta_min      1.83
_cell_volume                     8362.8(4)
_computing_cell_refinement       'CrysAlisPro 1.171.43.130a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.127a 64-bit (release 16-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.130a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
; 
Rigaku 007HF diffractometer with HF Varimax confocal mirrors, 
an UG2 goniometer and HyPix Arc-100 detector 
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            135095
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.000
_diffrn_reflns_theta_min         1.810
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    25.463
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.43.130a (Rigaku Oxford Diffraction, 2024) 
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            red
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4440
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.052
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.659
_refine_diff_density_min         -1.574
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       0.000010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/3 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         15531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0288P)^2^+58.7809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1005
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12215
_reflns_number_total             15531
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00387g2.cif
_cod_data_source_block           10
_cod_depositor_comments
'Adding full bibliography for 7720679--7720691.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C39 H44.50 I4 N2.50 O3 V'
_cod_database_code               7720687
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.351
_shelx_estimated_absorpt_t_max   0.883
_shelx_res_checksum              44224