Investigation of vanadium(III) and vanadium(IV) compounds supported by the linear diaminebis(phenolate) ligands: correlation between structures and magnetic properties.
Janas, Zofia; Jezierska, Julia; Ozarowski, Andrew; Bieńko, Alina; Lis, Tadeusz; Jezierski, Adam; Krawczyk, Marta; Dalton transactions (Cambridge, England : 2003) 50 (2021) 5184–5196; doi:10.1039/d0dt04302h

data_7706791
_publ_section_title
;
 Investigation of vanadium(III) and vanadium(IV) compounds supported by
 the linear diaminebis(phenolate) ligands: correlation between structures
 and magnetic properties.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5184
_journal_page_last               5196
_journal_paper_doi               10.1039/d0dt04302h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C68 H108 N4 O6 V2'
_chemical_formula_sum            'C68 H108 N4 O6 V2'
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_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2020-04-15 deposited with the CCDC.	2021-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_volume                     3358(3)
_computing_cell_refinement       'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_data_collection       'CrysAlis CCD; Oxford-Diffraction Poland, 2003'
_computing_data_reduction        'CrysAlis RED; Oxford-Diffraction Poland, 2003'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Kuma KM4 with ccd camera'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_av_R_equivalents  0.1151
_diffrn_reflns_av_unetI/netI     0.1012
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_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_source                   'Enhance (Mo) X-ray Source'
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;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            violet
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_exptl_crystal_description       plate
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7341
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_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0732
_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^)+(0.0875P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4533
_reflns_number_total             7341
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt04302h2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7706786--7706791.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7706791
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.877
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              74068
_shelx_hkl_checksum              39223