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_7706787
_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         'C27 H37 N2 O4 V, 0.25(C2 H3 N)'
_chemical_formula_sum            'C27.5 H37.75 N2.25 O4 V'
_chemical_formula_weight         514.79
_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                 99.83(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.237(3)
_cell_length_b                   15.650(4)
_cell_length_c                   25.711(7)
_cell_measurement_reflns_used    12741
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      56
_cell_measurement_theta_min      2.9
_cell_volume                     5248(2)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies(2011)'
_computing_data_collection       'CrysAlisPro, Agilent Technologies(2011)'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies(2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'KUMA-4m4 with CCD camera'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_unetI/netI     0.0965
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            42392
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.061
_diffrn_reflns_theta_min         2.944
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
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. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             2188
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         12638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0500P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1195
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7700
_reflns_number_total             12638
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt04302h2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__diffrn_radiation_source' was replaced with
'_diffrn_radiation_source'.

Automatic conversion script
Id: cif_correct_tags 7550 2019-12-06 10:49:48Z antanas 

 Adding full bibliography for 7706786--7706791.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C27.50 H37.75 N2.25 O4 V'
_cod_database_code               7706787
_shelx_estimated_absorpt_t_min   0.789
_shelx_estimated_absorpt_t_max   0.976
_shelxl_version_number           2013-2
_shelx_res_checksum              29975
_shelx_hkl_checksum              36472