Synthesis, crystal structure and properties of <i>catena</i>-poly[[[bis(3-methylpyridine-κ<i>N</i>)nickel(II)]-di-μ-1,3-thiocyanato] acetonitrile monosolvate]
Näther, Christian; Jess, Inke; Krebs, Christoph; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022009598

data_2244195
_publ_section_title
;
 Synthesis, crystal structure and properties of
 <i>catena</i>-poly[[[bis(3-methylpyridine-\k<i>N</i>)nickel(II)]-di-\m-1,3-thiocyanato]
 acetonitrile monosolvate]
;
_journal_coeditor_code           JY2022
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022009598
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Ni (N C S)2 (C6 H7 N1)2], C2 H3 N'
_chemical_formula_moiety         'C14 H14 N4 Ni S2, C2 H3 N'
_chemical_formula_sum            'C16 H17 N5 Ni S2'
_chemical_formula_weight         402.17
_chemical_name_systematic
'<i>catena</i>-Poly[[[bis(3-methylpyridine-\k<i>N</i>)nickel(II)]-di-\m-1,3-thiocyanato] acetonitrile monosolvate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_cell_angle_alpha                90
_cell_angle_beta                 117.043(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2934(9)
_cell_length_b                   11.7472(4)
_cell_length_c                   9.7341(5)
_cell_measurement_reflns_used    9752
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      77.2380
_cell_measurement_theta_min      4.5780
_cell_volume                     1863.11(18)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 1999)
;
_computing_publication_material
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Publcif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_av_unetI/netI     0.0063
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11840
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.664
_diffrn_reflns_theta_min         4.640
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+1.9913P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                1955
_reflns_number_total             1966
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jy2022sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1863.11(17)
_cod_database_code               2244195
_shelx_hkl_checksum              23417
_shelx_res_checksum              38962
_cod_database_fobs_code 2244195