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_7222480
_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_moiety         'C79 H106 F3 N O7 V2, C H2 Cl2'
_chemical_formula_sum            'C80 H108 Cl2 F3 N O7 V2'
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_chemical_name_systematic
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 ? 
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2015-06-02 deposited with the CCDC.
2015-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                79.20(4)
_cell_angle_beta                 80.90(3)
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement
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CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
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_computing_data_collection
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CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
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_computing_data_reduction
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CrystalClear-SM Expert 3.1 b27 (Rigaku, 2012)
;
_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device
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AFC12 (Right): Kappa 3 circle
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_diffrn_measurement_device_type
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Rigaku Saturn724+ (2x2 bin mode)
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_diffrn_measurement_method       'profile data from \w-scans'
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_diffrn_reflns_number            17204
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_source                   'Rotating Anode'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Absorption correction applied within 
CrystalClear-SM software.
;
_exptl_crystal_colour            'dark Red'
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_exptl_crystal_description       plate
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_refine_diff_density_max         0.549
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_refine_ls_number_restraints     280
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_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.1053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1285P)^2^+4.2139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2530
_refine_ls_wR_factor_ref         0.2815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3631
_reflns_number_total             5167
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra20177b2.cif
_cod_data_source_block           7
_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               7222480
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              817
_shelx_hkl_checksum              50567