Exploring thermal and elastic properties of Ca10Ni0.5(VO4)7: a study involving the use of synchrotron radiation facilities
Rahimi Mosafer, Houri S.; Sánchez-Martín, Josu; Errandonea, Daniel; Turnbull, Robin; Ibáñez-Insa, Jordi; Oliva, Robert; Fitch, Andrew; Popescu, Catalin; Kozłowski, Mirosław; Martin, Christine; Maximenko, Alexey; Wolska, Anna; Klepka, Marcin; Minikayev, Roman; Paszkowicz, Wojciech; CrystEngComm 27 (2025) 2343–2353; doi:10.1039/D4CE01033G

data_7250108
_publ_section_title
;
 Exploring thermal and elastic properties of Ca10Ni0.5(VO4)7: a study
 involving the use of synchrotron radiation facilities
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2343
_journal_page_last               2353
_journal_paper_doi               10.1039/D4CE01033G
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'Ca10 Ni0.5 O28 V7'
_chemical_formula_weight         1234.725
_chemical_name_mineral           Ca10Ni0.5V7O28
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_audit_update_record
;
2024-11-22 deposited with the CCDC.	2025-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_formula_units_Z            6
_cell_length_a                   10.777847(9)
_cell_length_b                   10.777847(9)
_cell_length_c                   37.81681(3)
_cell_measurement_temperature    290
_cell_volume                     3804.342(5)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      290
_diffrn_measurement_device       'Beamline 20, ESRF'
_diffrn_measurement_device_type  'synchrotron X-ray source'
_diffrn_radiation_type           ?synchrotron?
_diffrn_radiation_wavelength     0.354207
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.231
_exptl_crystal_description       powder
_pd_meas_2theta_range_inc        0.000701
_pd_meas_2theta_range_max        49.99960
_pd_meas_2theta_range_min        0.50470
_pd_meas_number_of_points        70708
_pd_proc_2theta_range_inc        0.000701
_pd_proc_2theta_range_max        49.9989
_pd_proc_2theta_range_min        0.5040
_pd_proc_ls_prof_R_factor        8.3314
_pd_proc_ls_prof_wR_expected     3.7924
_pd_proc_ls_prof_wR_factor       11.6080
_pd_proc_wavelength              0.354207
_refine_ls_goodness_of_fit_all   3.06
_refine_ls_number_parameters     71
_refine_ls_number_reflns         6129
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            8.0023
_cod_data_source_file            d4ce01033g1.cif
_cod_data_source_block           Ca10Ni05V7O28
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7250108--7250109.cif.
;
_cod_original_cell_volume        3804.343(5)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        Ca10Ni0.5V7O28
_cod_database_code               7250108
_pd_proc_ls_prof_chi2            9.3688
_pd_proc_ls_prof_echi2           6.4746