Synthesis, structures, electrochemical and quantum chemical investigations of Ni(ii) and Cu(ii) complexes with a tetradentate Schiff base derived from 1-(2-thienyl)-1,3-butanedione
Ahumada, Guillermo; Oyarce, Jocelyn; Roisnel, Thierry; Kahlal, Samia; del Valle, María Angélica; Carrillo, David; Saillard, Jean-Yves; Hamon, Jean-René; Manzur, Carolina; New Journal of Chemistry 42 (2018) 19294–; doi:10.1039/C8NJ04923H

data_7057916
_publ_section_title
;
 Synthesis, structures, electrochemical and quantum chemical
 investigations of Ni(ii) and Cu(ii) complexes with a tetradentate Schiff
 base derived from 1-(2-thienyl)-1,3-butanedione
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19294
_journal_paper_doi               10.1039/C8NJ04923H
_journal_volume                  42
_journal_year                    2018
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C18 H18 N2 Ni O2 S2'
_chemical_formula_sum            'C18 H18 N2 Ni O2 S2'
_chemical_formula_weight         417.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2018-06-27 deposited with the CCDC.
2018-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.414(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7771(7)
_cell_length_b                   8.1452(4)
_cell_length_c                   20.9571(12)
_cell_measurement_reflns_used    5408
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.29
_cell_measurement_wavelength     0.71073
_cell_volume                     1814.87(18)
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2017)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      295
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14670
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.437
_diffrn_reflns_theta_min         3.151
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4139
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+3.0621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1478
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2981
_reflns_number_total             4139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj04923h2.cif
_cod_data_source_block           G185_2
_cod_depositor_comments
'Adding full bibliography for 7057916--7057917.cif.'
_cod_database_code               7057916
_shelx_res_checksum              47731