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_7716498
_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 H50 Ba Cl N4 Ni2 O13, Cl O4'
_chemical_formula_sum            'C42 H50 Ba Cl2 N4 Ni2 O17'
_chemical_formula_weight         1208.52
_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   mixed
_audit_creation_date             2022-12-13
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;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-06-10 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                65.5220(10)
_cell_angle_beta                 68.4810(10)
_cell_angle_gamma                65.6110(10)
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_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.1267
_diffrn_reflns_av_unetI/netI     0.1059
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_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34705
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        23.275
_diffrn_reflns_theta_max         23.275
_diffrn_reflns_theta_min         1.841
_exptl_absorpt_coefficient_mu    1.785
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_exptl_crystal_colour            RED
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0904
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+30.0227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1670
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4990
_reflns_number_total             6725
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00953c2.cif
_cod_data_source_block           4
_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               7716498
_shelx_shelxl_version_number     2018/3
_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, All O(H,H) groups
2.a Rotating group:
 O1(H1A,H1B)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C20(H20A,H20B), C72(H72A,H72B), C70(H70A,H70B)
2.c Aromatic/amide H refined with riding coordinates:
 C66(H66), C18(H18), C14(H14), C65(H65), C64(H64), C68(H68), C74(H74),
 C24(H24), C28(H28), C26(H26), C15(H15), C27(H27), C16(H16), C78(H78), C76(H76),
  C77(H77)
2.d Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C42(H42A,H42B,H42C), C92(H92A,H92B,H92C), C102(H10A,H10B,
 H10C), C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C1(H1C,H1D,H1E), C3(H3A,H3B,H3C)
;
_shelx_res_checksum              92171
_olex2_submission_special_instructions 'No special instructions were received'