Poly[[bis(μ4-acetato-κ4 O:O:O′:O′)tetrakis(μ3-acetato-κ3 O:O:O′)bis(μ2-acetato-κ2 O:O′)bis(μ3-hydroxido)pentanickel(II)] 2.60-hydrate]
Pfeiffer, Maximilian; Stöger, Berthold; Weil, Matthias; IUCrData 10 (2025) x250082–; doi:10.1107/S2414314625000823

data_1573865
_publ_section_title
;
 Poly[[bis(\m4-acetato-\k4
 O:O:O&#x2032;:O&#x2032;)tetrakis(\m3-acetato-\k3
 O:O:O&#x2032;)bis(\m2-acetato-\k2
 O:O&#x2032;)bis(\m3-hydroxido)pentanickel(II)] 2.60-hydrate]
;
_journal_coeditor_code           BT4163
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x250082
_journal_paper_doi               10.1107/S2414314625000823
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          '[Ni5 (C2 H3 O2)8 (O H)2], 2.60H2O'
_chemical_formula_moiety         'C16 H26 Ni5 O18, 2.60(H2O)'
_chemical_formula_sum            'C16 H31.2 Ni5 O20.6'
_chemical_formula_weight         846.80
_chemical_name_systematic
'Poly[[bis(\m~4~-acetato-\k^4^<i>O</i>:<i>O</i>:<i>O</i>':<i>O</i>')tetrakis(\m~3~-acetato-\k^3^<i>O</i>:<i>O</i>:<i>O</i>')bis(\m~2~-acetato-\k^2^<i>O</i>:<i>O</i>')bis(\m~3~-hydroxido)pentanickel(II)] 2.60-hydrate]'
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.3025(11)
_cell_length_b                   23.3025(11)
_cell_length_c                   11.2648(5)
_cell_measurement_reflns_used    9821
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.92
_cell_measurement_theta_min      1.75
_cell_volume                     6116.9(5)
_computing_cell_refinement
;
X-Area (Stoe & Cie, 2024)
;
_computing_data_collection
;
X-Area (Stoe & Cie, 2024)
;
_computing_data_reduction
;
X-Area (Stoe & Cie, 2024)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL  (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i>  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100
_diffrn_detector                 'Eiger2 1M CdTe'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.1234
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20999
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         32.511
_diffrn_reflns_theta_min         2.008
_diffrn_source                   Axo_Mo
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_exptl_absorpt_coefficient_mu    3.103
_exptl_absorpt_correction_T_max  0.7097
_exptl_absorpt_correction_T_min  0.5809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>LANA</i>; Koziskova <i>et al</i>., 2016)
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          0.040
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.911
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         5145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.826
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0260P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                2744
_reflns_number_total             5145
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4163.cif
_cod_data_source_block           I
_cod_original_cell_volume        6116.9(6)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C16 H31.20 Ni5 O20.60'
_cod_database_code               1573865
_shelx_estimated_absorpt_t_min   0.576
_shelx_estimated_absorpt_t_max   0.860
_shelx_hkl_checksum              70586
_shelx_res_checksum              6552