Nickel complexes based on amidine for applications in gas-assisted methods and photocatalysis.
Butrymowicz-Kubiak, A; Topolski, A.; Muzioł, T M; Szymańska, I B; Dalton transactions (Cambridge, England : 2003) 54 (2025) 9651–9669; doi:10.1039/d5dt00550g

data_7718813
_publ_section_title
;
 Nickel complexes based on amidine for applications in gas-assisted
 methods and photocatalysis.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9651
_journal_page_last               9669
_journal_paper_doi               10.1039/d5dt00550g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'(Ni 2+), (C4 H2 N3 F6 1-)2,(C2 H2 N O F3), (C2 H N O F3 1-), (N H4 1+), (H2 O)'
_chemical_formula_sum            'C12 H13 F18 N9 Ni O3'
_chemical_formula_weight         732.02
_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
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_audit_update_record
;
2025-05-12 deposited with the CCDC.	2025-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                70.687(2)
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_cell_angle_gamma                81.9191(16)
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_cell_length_b                   11.8822(2)
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_cell_measurement_reflns_used    8926
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.5120
_cell_measurement_theta_min      3.9490
_cell_volume                     1203.80(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
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_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
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_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0045
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8742
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.961
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_diffrn_reflns_theta_max         77.770
_diffrn_reflns_theta_min         3.905
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.871
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_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
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)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_description       plate
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         8742
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0764P)^2^+0.8326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1173
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8501
_reflns_number_total             8742
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00550g2.cif
_cod_data_source_block           nab5-3D-tw2-newshape_twin1_hklf5
_cod_depositor_comments          'Adding full bibliography for 7718813.cif.'
_cod_database_code               7718813
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.782
_shelx_estimated_absorpt_t_max   0.894
_shelx_res_checksum              48888
_shelx_hkl_checksum              78043