Novel first-row transition-metal phosphates: hydrothermal synthesis and crystal structures
Kiriukhina, Galina V.; Yakubovich, Olga V.; Verchenko, Polina A.; Volkov, Anatoly S.; Dimitrova, Olga V.; Acta Crystallographica Section C 78 (2022) –; doi:10.1107/S2053229622003692

data_2022594
_publ_section_title
;
 Novel first-row transition-metal phosphates: hydrothermal synthesis and
 crystal structures
;
_journal_coeditor_code           OV3158
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229622003692
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'Na2 Cu Ni (P O4)2'
_chemical_formula_moiety         'Na2 Cu Ni P2 O8'
_chemical_formula_sum            'Cu Na2 Ni O8 P2'
_chemical_formula_weight         358.17
_chemical_name_common            'Sodium copper nickel phosphate'
_chemical_name_systematic        'Sodium copper nickel diorthophosphate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 97.104(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.13000(10)
_cell_length_b                   8.6729(2)
_cell_length_c                   6.8473(2)
_cell_measurement_reflns_used    2144
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.5200
_cell_measurement_theta_min      4.6160
_cell_volume                     302.311(13)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0630
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Rigaku OD Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4614
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.993
_diffrn_reflns_theta_min         4.643
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.318
_exptl_absorpt_correction_T_max  0.605
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    3.935
_exptl_crystal_description       asymmetric
_exptl_crystal_F_000             346
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.500
_refine_ls_extinction_coef       0.0151(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.000
_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^+0.2500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                741
_reflns_number_total             863
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3158sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022594
_shelx_hkl_checksum              80086
_shelx_res_checksum              18770
_cod_database_fobs_code 2022594