Vanadyl complexes bearing bi- and triphenolate chelate ligands: highly active ethylene polymerisation procatalystsElectronic supplementary information (ESI) available: selected spectroscopic and polymerisation data. See http://www.rsc.org/suppdata/cc/b4/b406783e/
Redshaw, Carl; Warford, Lee; Dale, Sophie H.; Elsegood, Mark R. J.; Chemical Communications  (2004) 1954–1955; doi:10.1039/b406783e

data_7111350
_publ_section_title
;
 Vanadyl complexes bearing bi- and triphenolate chelate ligands: highly
 active ethylene polymerisation procatalystsElectronic supplementary
 information (ESI) available: selected spectroscopic and polymerisation
 data. See http://www.rsc.org/suppdata/cc/b4/b406783e/
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1954
_journal_page_last               1955
_journal_paper_doi               10.1039/b406783e
_journal_year                    2004
_chemical_formula_sum            'C68 H105 N O8 V2'
_chemical_formula_weight         1166.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.299(2)
_cell_angle_beta                 76.055(2)
_cell_angle_gamma                70.891(2)
_cell_formula_units_Z            1
_cell_length_a                   10.6383(12)
_cell_length_b                   12.7094(14)
_cell_length_c                   14.6822(16)
_cell_measurement_reflns_used    6655
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.29
_cell_volume                     1772.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13568
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, v.2.03, Sheldrick, G.M., (2001)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0041(18)
_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   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6870
_refine_ls_number_restraints     224
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1289P)^2^+1.2036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2003
_refine_ls_wR_factor_ref         0.2245
_reflns_number_gt                5070
_reflns_number_total             6870
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b406783esup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7111350