Electrochemistry and structural properties of new mixed ligand nickel(ii) complexes based on thiosemicarbazone
Güveli, Şükriye; Koca, Atıf; Özdemir, Namık; Bal-Demirci, Tülay; Ülküseven, Bahri; New J. Chem. 38 (2014) 5582–; doi:10.1039/C4NJ00556B

data_7054388
_publ_section_title
;
 Electrochemistry and structural properties of new mixed ligand nickel(ii)
 complexes based on thiosemicarbazone
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              5582
_journal_paper_doi               10.1039/C4NJ00556B
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C33 H27 Cl N3 Ni O P S'
_chemical_formula_sum            'C33 H27 Cl N3 Ni O P S'
_chemical_formula_weight         638.76
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 109.689(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9905(3)
_cell_length_b                   22.1006(5)
_cell_length_c                   13.0545(4)
_cell_measurement_reflns_used    15680
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.1
_cell_volume                     2985.51(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2003)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-14 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-13 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            56201
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.116
_diffrn_reflns_theta_min         2.173
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       prism
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0952
_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^)+(0.1000P)^2^+19.9690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2489
_refine_ls_wR_factor_ref         0.2500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5252
_reflns_number_total             5305
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4nj00556b1.cif
_cod_data_source_block           l1
_cod_depositor_comments
'Adding full bibliography for 7054388--7054389.cif.'
_cod_database_code               7054388
_shelx_estimated_absorpt_t_min   0.616
_shelx_estimated_absorpt_t_max   0.916
_shelxl_version_number           2014-3
_shelx_res_checksum              62117