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_7706790
_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         'C36 H40 Cl4 N4 O6 V2, 2(C2 H3 N)'
_chemical_formula_sum            'C40 H46 Cl4 N6 O6 V2'
_chemical_formula_weight         950.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-04-15 deposited with the CCDC.	2021-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.93(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   11.269(3)
_cell_length_c                   13.829(5)
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_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      2
_cell_volume                     2104.9(11)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
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_diffrn_measured_fraction_theta_max 0.890
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;
Xcalibur R kappa-geometry diffractometer with a Ruby CCD detector
;
_diffrn_measurement_method       w/
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_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.989
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10198
_diffrn_reflns_point_group_measured_fraction_full 0.989
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_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.628
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_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5
Analytical numeric absorption correction using a
multifaceted crystal model based on expressions
derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            dark-violet
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         5777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0396P)^2^+0.2535P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4290
_reflns_number_total             5777
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt04302h2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7706786--7706791.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7706790
_shelx_estimated_absorpt_t_min   0.738
_shelx_estimated_absorpt_t_max   0.877
_shelxl_version_number           2013-2
_shelx_res_checksum              48
_shelx_hkl_checksum              47465