The first pentagonal-bipyramidal vanadium(III) complexes with a Schiff-base N<sub>3</sub>O<sub>2</sub> pentadentate ligand: synthesis, structure and magnetic properties.
Bazhenova, Tamara A.; Zorina, Leokadiya V.; Simonov, Sergey V.; Mironov, Vladimir S.; Maximova, Olga V.; Spillecke, Lena; Koo, Changhyun; Klingeler, Rüdiger; Manakin, Yuriy V.; Vasiliev, Alexander N.; Yagubskii, Eduard B.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 15287–15298; doi:10.1039/d0dt03092a

data_7705588
_publ_section_title
;
 The first pentagonal-bipyramidal vanadium(III) complexes with a
 Schiff-base N<sub>3</sub>O<sub>2</sub> pentadentate ligand: synthesis,
 structure and magnetic properties.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15287
_journal_page_last               15298
_journal_paper_doi               10.1039/d0dt03092a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C25 H27 N5 O4 V, C H4 O, Cl'
_chemical_formula_sum            'C26 H31 Cl N5 O5 V'
_chemical_formula_weight         579.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-07-10 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;
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_cell_angle_beta                 112.3819(18)
_cell_angle_gamma                90
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_cell_length_c                   20.3843(3)
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_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      31.0730
_cell_measurement_theta_min      2.0280
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_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
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_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4566
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
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_diffrn_reflns_limit_k_min       -10
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_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0370
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+1.2810P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7041
_reflns_number_total             8079
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03092a2.cif
_cod_data_source_block           3_150K
_cod_depositor_comments
'Adding full bibliography for 7705587--7705589.cif.'
_cod_original_cell_volume        2768.98(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705588
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.875
_shelx_estimated_absorpt_t_max   0.938
_oxdiff_exptl_absorpt_empirical_full_min 0.930
_oxdiff_exptl_absorpt_empirical_full_max 1.071
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              87621