Structural and Magnetic Investigations of the Novel Pyrophosphate Na7Ni3Fe(P2O7)4
El Arni, Sirine; Hadouchi, Mohammed; Assani, Abderrazzak; Saadi, Mohamed; El Marssi, Mimoun; Lahmar, Abdelilah; El Ammari, Lahcen; Magnetochemistry 9 (2023) 162–; doi:10.3390/magnetochemistry9070162

data_1569461
_publ_section_title
;
 Structural and Magnetic Investigations of the Novel Pyrophosphate
 Na7Ni3Fe(P2O7)4
;
_journal_issue                   7
_journal_name_full               Magnetochemistry
_journal_page_first              162
_journal_paper_doi               10.3390/magnetochemistry9070162
_journal_volume                  9
_journal_year                    2023
_chemical_formula_moiety         'Fe Na7 Ni3 O28 P8'
_chemical_formula_sum            'Fe Na7 Ni3 O28 P8'
_chemical_formula_weight         1088.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-22 # Formatted by publCIF

;
_cell_angle_alpha                65.1910(10)
_cell_angle_beta                 80.5330(10)
_cell_angle_gamma                73.0420(10)
_cell_formula_units_Z            1
_cell_length_a                   6.3677(2)
_cell_length_b                   9.3316(4)
_cell_length_c                   10.8478(4)
_cell_measurement_reflns_used    5143
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.630
_cell_measurement_theta_min      2.071
_cell_volume                     559.00(4)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE Super DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42169
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.630
_diffrn_reflns_theta_min         2.071
_diffrn_source                   'INCOATEC I\mS micro-focus source'
_exptl_absorpt_coefficient_mu    3.972
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.6261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Krause <i>et al.</i>, 2015)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.234
_exptl_crystal_description       block
_exptl_crystal_F_000             531
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.384
_refine_diff_density_min         -1.694
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       0.0235(12)
_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 2018)'
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         5143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0251P)^2^+1.4118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0663
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4998
_reflns_number_total             5143
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cif.cif
_cod_data_source_block           shelx
_cod_database_code               1569461
_publcif_datablock.id            {324ff3d1-f636-44ae-a1a9-da94c719909b}
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              16225
_shelx_hkl_checksum              64565
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n