(μ-2,2',2'',2'''-{[Pyrazine-2,3,5,6-tetrayltetrakis(methylene)]tetrakis(sulfanediyl)}tetraacetato)bis[aquanickel(II)] heptahydrate
Pacifico, Jessica; Stoeckli-Evans, Helen; IUCrData 6 (2021) x211295–; doi:10.1107/S2414314621012955

data_1565642
_publ_section_title
;
 (\m-2,2',2'',2'''-{[Pyrazine-2,3,5,6-tetrayltetrakis(methylene)]tetrakis(sulfanediyl)}tetraacetato)bis[aquanickel(II)]
 heptahydrate
;
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x211295
_journal_paper_doi               10.1107/S2414314621012955
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          '[Ni2 (C16 H16 N2 O8 S4) (H2 O)2], 7H2 O'
_chemical_formula_moiety         'C16 H20 N2 Ni2 O10 S4, 7(H2 O)'
_chemical_formula_sum            'C16 H34 N2 Ni2 O17 S4'
_chemical_formula_weight         772.11
_chemical_name_systematic
'(\m-2,2',2'',2'''-{[Pyrazine-2,3,5,6-tetrayltetrakis(methylene)]tetrakis(sulfanediyl)}tetraacetato-\k^5^<i>O</i>,<i>S</i>,<i>N</i>^1^,<i>S</i>',<i>O</i>':\k^5^<i>O</i>'',<i>S</i>'',<i>N</i>^4^,<i>S</i>''',<i>O</i>''')bis[aquanickel(II)] heptahydrate'
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90.308(7)
_cell_angle_beta                 103.619(7)
_cell_angle_gamma                93.801(7)
_cell_formula_units_Z            2
_cell_length_a                   8.6799(8)
_cell_length_b                   11.4092(10)
_cell_length_c                   14.7210(13)
_cell_measurement_reflns_used    19267
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.26
_cell_volume                     1413.4(2)
_computing_cell_refinement
;
X-Area (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-Area (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020) and Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015), PLATON (Spek, 2020) and
publcif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      153(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       '\f + \w scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.529
_diffrn_reflns_theta_min         1.789
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    1.707
_exptl_absorpt_correction_T_max  0.7144
_exptl_absorpt_correction_T_min  0.2605
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(<i>ShxAbs</i>; Spek, 2020)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_description       needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.644
_refine_ls_extinction_coef       0.0029(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
(SHELXL-2018/3; Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7779
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0462P)^2^+1.0506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                6120
_reflns_number_total             7779
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            im4014sup1.cif
_cod_data_source_block           I
_cod_database_code               1565642
_shelx_estimated_absorpt_t_min   0.488
_shelx_estimated_absorpt_t_max   0.904
_shelx_hkl_checksum              59386
_shelx_res_checksum              29282
_cod_database_fobs_code 1565642