Shift of the reduction potential of nickel(II) Schiff base complexes in the presence of redox innocent metal ions.
Bhunia, Pradip; Gomila, Rosa M.; Frontera, Antonio; Ghosh, Ashutosh; Dalton transactions (Cambridge, England : 2003) 53 (2024) 12316–12330; doi:10.1039/d4dt00953c

data_7716497
_publ_section_title
;
 Shift of the reduction potential of nickel(II) Schiff base complexes in
 the presence of redox innocent metal ions.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12316
_journal_page_last               12330
_journal_paper_doi               10.1039/d4dt00953c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C42 H48 N4 Na Ni2 O8, B F4'
_chemical_formula_sum            'C42 H48 B F4 N4 Na Ni2 O8'
_chemical_formula_weight         964.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-12-07
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_audit_update_record
;
2024-06-10 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.337
_diffrn_reflns_theta_min         1.332
_exptl_absorpt_coefficient_mu    0.811
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_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1020P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            d4dt00953c2.cif
_cod_data_source_block           3
_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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716495--7716498.cif.
;
_cod_database_code               7716497
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_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. Restrained distances
 B1-F1 \\sim B1-F2 \\sim B1-F3 \\sim B1-F4
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F1-F4 \\sim F2-F3 \\sim F2-F4 \\sim F3-F4
 with sigma of 0.04
3. Rigid bond restraints
 B1, F1, F2, F3, F4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
B1 \\sim F1 \\sim F2 \\sim F3 \\sim F4: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(B1) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim
Ueq, Uanis(F4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of
0.01
5.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C70(H70A,H70B), C72(H72A,H72B), C22(H22A,H22B)
5.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C74(H74), C68(H68), C28(H28), C14(H14), C18(H18), C76(H76),
 C77(H77), C66(H66), C26(H26), C78(H78), C27(H27), C65(H65), C64(H64), C15(H15),
  C16(H16)
5.c Idealised Me refined as rotating group:
 C92(H92A,H92B,H92C), C42(H42A,H42B,H42C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C),
 C102(H10A,H10B,H10C), C52(H52A,H52B,H52C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_shelx_res_checksum              27684
_shelx_fab_checksum              11970
_olex2_submission_special_instructions 'No special instructions were received'