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_7712301
_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         'C20 H22 Ba Cl2 N2 O14 V'
_chemical_formula_sum            'C20 H22 Ba Cl2 N2 O14 V'
_chemical_formula_weight         773.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-01-23
_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                61.5850(10)
_cell_angle_beta                 62.3390(10)
_cell_angle_gamma                71.1370(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5816(4)
_cell_length_b                   12.2757(4)
_cell_length_c                   12.4432(4)
_cell_measurement_reflns_used    4806
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.115
_cell_measurement_theta_min      2.244
_cell_volume                     1366.16(8)
_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      100.39
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0247
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13715
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.115
_diffrn_reflns_theta_max         25.115
_diffrn_reflns_theta_min         2.244
_exptl_absorpt_coefficient_mu    2.041
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.340
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         4806
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0349P)^2^+8.4129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1139
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4473
_reflns_number_total             4806
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00024a2.cif
_cod_data_source_block           1Ba
_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               7712301
_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. Rigid bond restraints
 O7A, O7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C23A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O7A \\sim O7: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C23A) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O7A) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C2) = Uanis(C2A)
Uanis(O8) = Uanis(O8A)
Uanis(O7) = Uanis(O7A)
Uanis(N19) = Uanis(N19A)
Uanis(C18) = Uanis(C18A)
4. Others
 Fixed Sof: N19(0.65) N22(0.65) C23(0.65) H23(0.65) C18(0.65) H18(0.65)
 Cl2(0.6) O7(0.7) O8(0.65) O9(0.69) O9A(0.31) Cl1(0.75) O2(0.75) O5(0.67)
 Cl1A(0.25) O5A(0.33) O10(0.7) O10A(0.3) Cl2A(0.4) O2A(0.25) C21(0.65)
 H21A(0.65) H21B(0.65) C2(0.65) H2A(0.65) H2B(0.65) H2C(0.65) C20(0.65)
 C1(0.65) H1A(0.65) H1B(0.65) H1C(0.65) C1A(0.35) H1AA(0.35) H1AB(0.35)
 H1AC(0.35) C21A(0.35) C20A(0.35) H20A(0.35) H20B(0.35) N22A(0.35) C23A(0.35)
 H23A(0.35) C2A(0.35) H2AA(0.35) H2AB(0.35) H2AC(0.35) O8A(0.35) O7A(0.3)
 N19A(0.35) C18A(0.35) H18A(0.35)
5.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C20A(H20A,H20B)
5.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C27(H27), C23(H23), C14(H14), C18(H18), C15(H15),
 C16(H16), C23A(H23A), C18A(H18A)
5.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C32(H32A,H32B,H32C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C),
 C1A(H1AA,H1AB,H1AC), C2A(H2AA,H2AB,H2AC)
;
_shelx_res_checksum              23678
_shelx_hkl_checksum              53841
_olex2_submission_special_instructions 'No special instructions were received'