Tri- and tetra-dentate imine vanadyl complexes: synthesis, structure and ethylene polymerization/ring opening polymerization capability.
Ma, Jing; Zhao, Ke-Qing; Walton, Mark; Wright, Joseph A.; Hughes, David L.; Elsegood, Mark R. J.; Michiue, Kenji; Sun, Xinsen; Redshaw, Carl; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16698–16706; doi:10.1039/c4dt01448k

data_7032619
_publ_section_title
;
 Tri- and tetra-dentate imine vanadyl complexes: synthesis, structure and
 ethylene polymerization/ring opening polymerization capability.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16698
_journal_page_last               16706
_journal_paper_doi               10.1039/c4dt01448k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C25 H29 N2 O3 V, 0.67(C2 H3 N)'
_chemical_formula_sum            'C26.33 H31 N2.67 O3 V'
_chemical_formula_weight         483.81
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 91.646(12)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   26.127(17)
_cell_length_b                   10.845(8)
_cell_length_c                   26.44(2)
_cell_measurement_reflns_used    1385
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.5
_cell_volume                     7489(9)
_computing_cell_refinement
;
CrystalClear-SM Expert 3.1 b13a (Rigaku, 2012)
;
_computing_data_collection
;
CrystalClear-SM Expert 3.1 b13a (Rigaku, 2012)
;
_computing_data_reduction
;
CrystalClear-SM Expert 3.1 b13a (Rigaku, 2012)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_unetI/netI     0.1241
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            60185
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.480
_diffrn_reflns_theta_min         2.419
_diffrn_source                   'Rotating Anode'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 3.1 b13a (Rigaku, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.00044(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     916
_refine_ls_number_reflns         22162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.1764
_refine_ls_R_factor_gt           0.1259
_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^)+25.9637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.1916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15014
_reflns_number_total             22162
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt01448k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7032617--7032620.cif.'
_cod_database_code               7032619
_shelx_estimated_absorpt_t_min   0.931
_shelx_estimated_absorpt_t_max   0.996
_shelxl_version_number           2014-3
_shelx_res_checksum              90421