Synthesis and crystal structure of dipotassium nickel polyphosphate.
Thiam, El Waleda Moustapha; Ba, Kalidou Mamadou; Kane, Aichata Yaya; Thiam, Ibrahima Elhadji; Claiser, Nicolas; Souhassou, Mohamed; Barry, Aliou Hamady; Gaye, Mohamed; Acta crystallographica. Section E, Crystallographic communications 81 (2025) 324–327; doi:10.1107/S2056989025002221

data_2023449
_publ_section_title
;
 Synthesis and crystal structure of dipotassium nickel polyphosphate.
;
_journal_coeditor_code           EV2014
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              324
_journal_page_last               327
_journal_paper_doi               10.1107/S2056989025002221
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'K2 Ni (P O3)4'
_chemical_formula_moiety         'K2 Ni O12 P4'
_chemical_formula_sum            'K2 Ni O12 P4'
_chemical_formula_weight         452.79
_chemical_name_systematic
;
Dipotassium nickel polyphosphate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.2349(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.07179(16)
_cell_length_b                   12.50386(16)
_cell_length_c                   7.53969(11)
_cell_measurement_reflns_used    5641
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.229
_cell_measurement_theta_min      2.495
_cell_volume                     1016.07(3)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012), <i>DIAMOND</i>
(Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL  (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i>  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  SuperNova
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33158
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.229
_diffrn_reflns_theta_min         2.495
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.425
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_density_diffrn    2.960
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.825
_refine_diff_density_min         -2.854
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.539(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         8076
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0564P)^2^+1.2215P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                7869
_reflns_number_total             8076
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ev2014.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023449.cif.'
_cod_database_code               2023449
_shelx_hkl_checksum              2163
_shelx_res_checksum              79115