Crystal structure, spectroscopic characterization and Hirshfeld surface analysis of <i>trans</i>-diaqua[2,5-bis(pyridin-4-yl)-1,3,4-oxadiazole]dithiocyanatonickel(II)
Rhoufal, Ferdaousse; Bentiss, Fouad; Guesmi, Salaheddine; Ketatni, El Mostafa; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 75 (2019) 1046–1050; doi:10.1107/S2056989019008727

data_2242986
_publ_section_title
;
 Crystal structure, spectroscopic characterization and Hirshfeld surface
 analysis of
 <i>trans</i>-diaqua[2,5-bis(pyridin-4-yl)-1,3,4-oxadiazole]dithiocyanatonickel(II)
;
_journal_coeditor_code           RZ5259
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1046
_journal_page_last               1050
_journal_paper_doi               10.1107/S2056989019008727
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Ni (N C S)2 (C12 H8 N4 O1)2 (H2 O1)2]'
_chemical_formula_moiety         'C26 H20 N10 Ni O4 S2'
_chemical_formula_sum            'C26 H20 N10 Ni O4 S2'
_chemical_formula_weight         659.35
_chemical_name_systematic
;
<i>trans</i>-Diaqua[2,5-bis(pyridin-4-yl)-1,3,4-oxadiazole]\
dithiocyanatonickel(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 108.908(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5395(7)
_cell_length_b                   20.7595(15)
_cell_length_c                   8.6686(6)
_cell_measurement_reflns_used    4425
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.507
_cell_measurement_theta_min      2.521
_cell_volume                     1453.81(19)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'PHOTON100 CMOS area-detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE Super DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_source         'INCOATEC I\mS micro-focus source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.521
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.758
_refine_ls_extinction_coef       0.008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         4425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0514P)^2^+0.6622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                3100
_reflns_number_total             4425
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5259sup1.cif
_cod_data_source_block           I
_cod_database_code               2242986
_cod_database_fobs_code          2242986
_shelx_hkl_checksum              13134
_shelx_res_checksum              60070