Crystal structure of bis-(1,10-phenanthroline-κ<sup>2</sup><i>N</i>,<i>N</i>')(1,3-thia-zole-2-thiol-ato-κ<sup>2</sup><i>S</i><sup>2</sup>,<i>N</i>)nickel(II) hexa-fluorido-phosphate 1,4-dioxane sesquisolvate.
Kai, Keisuke; Hamaguchi, Tomohiko; Ando, Isao; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 590–593; doi:10.1107/S205698901700456X

data_2311364
_publ_section_title
;
 Crystal structure of
 bis-(1,10-phenanthroline-\k<sup>2</sup><i>N</i>,<i>N</i>')(1,3-thia-zole-2-thiol-ato-\k<sup>2</sup><i>S</i><sup>2</sup>,<i>N</i>)nickel(II)
 hexa-fluorido-phosphate 1,4-dioxane sesquisolvate.
;
_journal_coeditor_code           WM5374
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              590
_journal_page_last               593
_journal_paper_doi               10.1107/S205698901700456X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
'[Ni (C3 H2 N1 S2) (C12 H8 N2)2] P F6, 1.5C4 H8 O2'
_chemical_formula_moiety         'C27 H18 N5 Ni S2 +, F6 P -, 1.5(C4 H8 O2)'
_chemical_formula_sum            'C33 H30 F6 N5 Ni O3 P S2'
_chemical_formula_weight         812.42
_chemical_name_systematic
;Bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(1,3-thiazole-2-thiolato-\k^2^<i>S</i>^2^,<i>N</i>)nickel(II) hexafluoridophosphate
1,4-dioxane sesquisolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                88.490(2)
_cell_angle_beta                 89.166(2)
_cell_angle_gamma                83.278(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1800(2)
_cell_length_b                   12.1460(2)
_cell_length_c                   14.9005(3)
_cell_measurement_reflns_used    17089
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      31.2680
_cell_measurement_theta_min      2.6590
_cell_volume                     1649.31(6)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrystalClear (Molecular Structure Corporation & Rigaku , 2001)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006) and <i>Yadokari-XG</i> (Kabuto
<i>et al.</i>,  2009;
Wakita, 2001)
;
_computing_publication_material
;
<i>Yadokari-XG</i> (Kabuto <i>et al.</i>,  2009; Wakita, 2001),
PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type
'Rigaku Saturn 724+ CCD area-detector diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30580
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.143
_diffrn_reflns_theta_min         2.639
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.551
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         9593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0353P)^2^+1.5145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                8109
_reflns_number_total             9593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5374sup1.cif
_cod_data_source_block           I
_cod_database_code               2311364
_shelx_estimated_absorpt_t_min   0.804
_shelx_estimated_absorpt_t_max   0.877
_shelx_hkl_checksum              475
_shelx_res_checksum              19669