Crystal structure of bis{5-(4-chlorophenyl)-3-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-1H-1,2,4-triazol-1-ido}nickel(II) methanol disolvate
Znovjyak, Kateryna; Shova, Sergiu; Panov, Dmitriy M.; Kariaka, Nataliia S.; Fritsky, Igor O.; Malinkin, Sergey O.; Seredyuk, Maksym; Acta Crystallographica Section E Crystallographic Communications 80 (2024) 1235–1239; doi:10.1107/S2056989024010338

data_2023301
_publ_section_title
;
 Crystal structure of
 bis{5-(4-chlorophenyl)-3-[6-(1H-pyrazol-1-yl)pyridin-2-yl]-1H-1,2,4-triazol-1-ido}nickel(II)
 methanol disolvate
;
_journal_coeditor_code           TX2090
_journal_issue                   11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1235
_journal_page_last               1239
_journal_paper_doi               10.1107/S2056989024010338
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Ni (C16 H10 Cl1 N6 )2], 2C H4 O'
_chemical_formula_moiety         'C32 H20 Cl2 N12 Ni, 2(C H4 O)'
_chemical_formula_sum            'C34 H28 Cl2 N12 Ni O2'
_chemical_formula_weight         766.29
_chemical_name_systematic
'Bis{5-(4-chlorophenyl)-3-[6-(1<i>H</i>-pyrazol-1-yl)pyridin-2-yl]-1<i>H</i>-1,2,4-triazol-1-ido}nickel(II) methanol disolvate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8146(4)
_cell_length_b                   10.1523(4)
_cell_length_c                   27.5618(10)
_cell_measurement_reflns_used    3630
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      26.8520
_cell_measurement_theta_min      2.1640
_cell_volume                     3585.7(2)
_computing_cell_refinement
;
CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlisPro 1.171.43.124a (Rigaku OD, 2024)
;
_computing_molecular_graphics
;
Olex2 1.3 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.3 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11432
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.170
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2024)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       plate
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.426
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0279P)^2^+2.4046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                2460
_reflns_number_total             3169
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2090.cif
_cod_data_source_block           I
_cod_database_code               2023301
_shelx_estimated_absorpt_t_min   0.808
_shelx_estimated_absorpt_t_max   0.978
_shelx_hkl_checksum              51352
_shelx_res_checksum              51370