Spectroscopy, molecular structure, and electropolymerization of Ni(ii) and Cu(ii) complexes containing a thiophene-appending fluorinated Schiff base ligand
Ahumada, Guillermo; Hamon, Paul; Roisnel, Thierry; Dorcet, Vincent; Fuentealba, Mauricio; Hernández, Loreto A.; Carrillo, David; Hamon, Jean-René; Manzur, Carolina; Dalton Transactions 52 (2023) 4224–4236; doi:10.1039/D3DT00224A

data_7712588
_publ_section_title
;
 Spectroscopy, molecular structure, and electropolymerization of Ni(ii)
 and Cu(ii) complexes containing a thiophene-appending fluorinated Schiff
 base ligand
;
_journal_issue                   13
_journal_name_full               'Dalton Transactions'
_journal_page_first              4224
_journal_page_last               4236
_journal_paper_doi               10.1039/D3DT00224A
_journal_volume                  52
_journal_year                    2023
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C30 H20 F6 N2 Ni O2 S2, C H2 Cl2'
_chemical_formula_sum            'C31 H22 Cl2 F6 N2 Ni O2 S2'
_chemical_formula_weight         762.23
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-06-20 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.310(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4962(6)
_cell_length_b                   12.7149(6)
_cell_length_c                   14.2500(6)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      2.27
_cell_measurement_wavelength     0.71073
_cell_volume                     3232.3(2)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0084
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            142587
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.473
_diffrn_reflns_theta_min         2.274
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3310
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1012P)^2^+21.3528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.2159
_reflns_number_gt                2715
_reflns_number_total             3310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3dt00224a4.cif
_cod_data_source_block           dv_ga_174
_cod_original_cell_volume        3232.4(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7712588
_shelx_res_checksum              83710