Vanadyl complexes bearing bi-dentate phenoxyimine ligands: synthesis, structural studies and ethylene polymerization capability.
Ma, Jing; Zhao, Ke-Qing; Walton, Mark J.; Wright, Joseph A.; Frese, Josef W. A.; Elsegood, Mark R. J.; Xing, Qifeng; Sun, Wen-Hua; Redshaw, Carl; Dalton transactions (Cambridge, England : 2003) 43 (2014) 8300–8310; doi:10.1039/c4dt00021h

data_7029693
_publ_section_title
;
 Vanadyl complexes bearing bi-dentate phenoxyimine ligands: synthesis,
 structural studies and ethylene polymerization capability.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8300
_journal_page_last               8310
_journal_paper_doi               10.1039/c4dt00021h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C54 H60 N2 O5 V, 1.5(C2 H3 N)'
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_point_group_measured_fraction_full 0.722
_diffrn_reflns_point_group_measured_fraction_max 1.000
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_diffrn_standards_decay_%        0
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2009/1, Sheldrick, G.M., (2009)'
_exptl_crystal_colour            orange
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_exptl_crystal_description       plate
_exptl_crystal_F_000             1976
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_exptl_crystal_size_mid          0.380
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0455P)^2^+3.3864P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1304
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8609
_reflns_number_total             13810
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt00021h2.cif
_cod_data_source_block           7.(3/2)MeCN
_cod_depositor_comments
;Adding full bibliography for 7029687--7029699.cif.

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_formula_sum        'C57 H64.50 N3.50 O5 V'
_cod_database_code               7029693
_shelx_estimated_absorpt_t_min   0.867
_shelx_estimated_absorpt_t_max   0.981
_diffrn_reflns_sigmai/neti       0.0702
_shelxl_version_number           2012-4