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_7111351
_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            'C76 H101 N O8 V2'
_chemical_formula_weight         1258.46
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.991(2)
_cell_angle_beta                 73.067(2)
_cell_angle_gamma                89.982(2)
_cell_formula_units_Z            4
_cell_length_a                   18.2798(4)
_cell_length_b                   18.2851(5)
_cell_length_c                   22.6903(7)
_cell_measurement_reflns_used    124829
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.91
_cell_volume                     7196.2(3)
_computing_cell_refinement
'DENZO (Otwinowski and Minor, 1997 and COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski and Minor, 1997 and COLLECT (Hooft, 1998)'
_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      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       'Phi and omega scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_sigmaI/netI    0.1334
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41131
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.353
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.0045(4)
_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   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1672
_refine_ls_number_reflns         21241
_refine_ls_number_restraints     184
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.1097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0854P)^2^+33.9498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2497
_refine_ls_wR_factor_ref         0.2733
_reflns_number_gt                13847
_reflns_number_total             21241
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b406783esup1.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7111351