Ethylene Polymerization Catalysis by Vanadium-Based Systems Bearing Sulfur-Bridged Calixarenes
Redshaw, Carl; Clowes, Lucy; Hughes, David L.; Elsegood, Mark R. J.; Yamato, Takehiko; Organometallics 30 (2011) 5620–; doi:10.1021/om200402u

data_4064903
_publ_section_title
;
 Ethylene Polymerization Catalysis by Vanadium-Based Systems Bearing
 Sulfur-Bridged Calixarenes
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5620
_journal_paper_doi               10.1021/om200402u
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety
'C24 H20 P 1+, C40 H46 Cl2 O9 S4 V 1-, 2(C H2 Cl2)'
_chemical_formula_sum            'C66 H70 Cl6 O9 P S4 V'
_chemical_formula_weight         1430.07
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_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
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_cell_angle_alpha                89.098(2)
_cell_angle_beta                 77.160(2)
_cell_angle_gamma                75.928(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7107(2)
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_cell_measurement_reflns_used    8366
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.50
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_computing_cell_refinement
;
 CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.55 
;
_computing_data_collection
;
 CrysAlisPro CCD, Oxford Diffraction Ltd., Version 1.171.33.55 
;
_computing_data_reduction
;
 CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.55
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.41
_diffrn_standards_decay_%        0
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_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.55 
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.679
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_refine_ls_number_reflns         9273
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_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^)+(0.0916P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1725
_reflns_number_gt                5434
_reflns_number_total             9273
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om200402u_si_002.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3549.43(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4064903