Vanadium(V) tetra-phenolate complexes: Synthesis, structural studies and ethylene homo-(co-)polymerization capability
Redshaw, Carl; Walton, Mark; Elsegood, Mark Robert James; Prior, Timothy J.; Michiue, Kenji; RSC Adv.  (2015) –; doi:10.1039/C5RA20177B

data_7222478
_publ_section_title
;
 Vanadium(V) tetra-phenolate complexes: Synthesis, structural studies and
 ethylene homo-(co-)polymerization capability
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA20177B
_journal_year                    2015
_chemical_formula_sum            'C79.5 H4 N4 O10 V2'
_chemical_formula_weight         1216.68
_chemical_name_systematic
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 ?
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-06-02 deposited with the CCDC.
2015-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_cell_refinement
;
CrystalClear-SM Expert 3.1 b26 (Rigaku, 20112)
;
_computing_data_collection
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CrystalClear-SM Expert 3.1 b26 (Rigaku, 20112)
;
_computing_data_reduction
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CrystalClear-SM Expert 3.1 b26 (Rigaku, 20112)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CrystalLogic
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_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_point_group_measured_fraction_full 0.422
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_diffrn_source                   'DLS beamline I19'
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_exptl_absorpt_correction_T_max  1.000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 3.1 b26 (Rigaku, 20112)
;
_exptl_crystal_colour            orange
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_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4767
_refine_ls_wR_factor_ref         0.5275
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3038
_reflns_number_total             6040
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra20177b2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_database_code               7222478
_shelxl_version_number           2013-4
_shelx_res_checksum              71482
_shelx_hkl_checksum              29871