mer-Bis(quinoline-2-carboxaldehyde 4-ethylthiosemicarbazonato)nickel(II) methanol 0.33-solvate 0.67-hydrate
Awang Adam, Raudhatul Nadhirah; Keasberry, Natasha Ann; Sheikh Abdul Hamid, Malai Haniti; IUCrData 9 (2024) x240339–; doi:10.1107/S2414314624003390

data_1571493
_publ_section_title
;
 mer-Bis(quinoline-2-carboxaldehyde 4-ethylthiosemicarbazonato)nickel(II)
 methanol 0.33-solvate 0.67-hydrate
;
_journal_coeditor_code           BH4083
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x240339
_journal_paper_doi               10.1107/S2414314624003390
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac
'[Ni (C13 H13 N4 S1)2], 0.328C H4 O, 0.672H2 O'
_chemical_formula_moiety
'C26 H26 N8 Ni S2, 0.328(C H4 O), 0.672(H2 O)'
_chemical_formula_sum            'C26.33 H28.65 N8 Ni O S2'
_chemical_formula_weight         595.97
_chemical_melting_point          541
_chemical_name_systematic
'<i>mer</i>-Bis(quinoline-2-carboxaldehyde 4-ethylthiosemicarbazonato)nickel(II) methanol 0.33-solvate 0.67-hydrate'
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                90
_cell_angle_beta                 100.161(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0560(6)
_cell_length_b                   21.3696(9)
_cell_length_c                   12.5648(6)
_cell_measurement_reflns_used    9658
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.36
_cell_measurement_theta_min      2.58
_cell_volume                     2657.7(2)
_computing_cell_refinement       'APEX4 (Bruker, 2016)'
_computing_data_collection       'APEX4 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2019 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT2018 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            143112
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.510
_diffrn_reflns_theta_min         3.009
_diffrn_source                   'Microfocus Sealed Tube'
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Krause et al., 2015)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         8094
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0226P)^2^+3.3050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                7523
_reflns_number_total             8094
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4083.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1571493
_shelx_hkl_checksum              98953
_shelx_res_checksum              93541