Combined effects of the lewis acidity and electric field of proximal redox innocent metal ions on the redox potential of vanadyl Schiff base complexes: an experimental and theoretical study.
Bhunia, Pradip; Gomila, Rosa M.; Frontera, Antonio; Ghosh, Ashutosh; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt00024a

data_7712300
_publ_section_title
;
 Combined effects of the lewis acidity and electric field of proximal
 redox innocent metal ions on the redox potential of vanadyl Schiff base
 complexes: an experimental and theoretical study.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00024a
_journal_year                    2023
_chemical_formula_moiety         'C40 H44 F12 K2 N4 O10 P2 V2, [+ C2H3N]'
_chemical_formula_sum            'C40 H44 F12 K2 N4 O10 P2 V2'
_chemical_formula_weight         1210.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-01-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-01-30 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.290(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.8898(12)
_cell_length_b                   8.4307(4)
_cell_length_c                   25.4214(10)
_cell_measurement_reflns_used    6009
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.519
_cell_measurement_theta_min      2.527
_cell_volume                     5248.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28657
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         2.527
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6009
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0882P)^2^+5.4586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5142
_reflns_number_total             6009
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00024a2.cif
_cod_data_source_block           1K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7712300
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(P1) \\sim Ueq, Uanis(P1A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(F3) \\sim Ueq, Uanis(F3A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(F4) \\sim Ueq, Uanis(F4A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(F6) \\sim Ueq, Uanis(F6A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(F5) \\sim Ueq, Uanis(F5A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(F1) \\sim Ueq, Uanis(F1A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(F2) \\sim Ueq, Uanis(F2A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(F3A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1
Uanis(P1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.1
Uanis(F1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C2) = Uanis(C2A)
Uanis(C23) = Uanis(C23A)
Uanis(C18) = Uanis(N19A)
3. Others
 Fixed Sof: P1(0.824) F1(0.824) F2(0.824) F3(0.824) F4(0.824) F5(0.824)
 F6(0.824) N19(0.55) N22(0.55) C1(0.55) H1A(0.55) H1B(0.55) H1C(0.55)
 C21A(0.55) C22A(0.55) H22A(0.55) H22B(0.55) C22B(0.45) C21B(0.45) H21A(0.45)
 H21B(0.45) C1A(0.45) H1AA(0.45) H1AB(0.45) H1AC(0.45) C18A(0.5) H18A(0.5)
 N22A(0.45) P1A(0.176) F3A(0.176) F4A(0.176) F6A(0.176) F5A(0.176) F1A(0.176)
 F2A(0.176) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C23(0.55) H23(0.55) C18(0.5)
 H18(0.5) C2A(0.5) H2AA(0.5) H2AB(0.5) H2AC(0.5) C23A(0.45) H23A(0.45)
 N19A(0.45)
4.a Secondary CH2 refined with riding coordinates:
 C22A(H22A,H22B), C21B(H21A,H21B)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C25(H25), C26(H26), C27(H27), C18A(H18A),
 C23(H23), C18(H18), C23A(H23A)
4.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C32(H32A,H32B,H32C), C1(H1A,H1B,H1C), C1A(H1AA,H1AB,
 H1AC), C2(H2A,H2B,H2C), C2A(H2AA,H2AB,H2AC)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 76 electrons were 
found in a volume of 492\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 1[C2H3N] per Formula Unit 
which account for 88 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              65527
_shelx_hkl_checksum              729
_shelx_fab_checksum              11391
_olex2_submission_special_instructions 'No special instructions were received'