Dioxocobaltate(II)-anion in calcium vanadate apatite: partial ordering, magnetic anisotropy, and slow relaxation of magnetization.
Sharifullin, Timur Z.; Vasiliev, Alexander V.; Dinnebier, Robert E.; Kremer, Reinhard K.; Lyssenko, Konstantin A.; Bezzubov, Stanislav I.; Huang, Shuqi; Shavrin, Ivan O.; Eliseev, Andrey A.; Tsymbarenko, Dmitry M.; Kazin, Pavel E.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 6211–6223; doi:10.1039/d5dt00059a

data_7718379
_publ_section_title
;
 Dioxocobaltate(II)-anion in calcium vanadate apatite: partial ordering,
 magnetic anisotropy, and slow relaxation of magnetization.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6211
_journal_page_last               6223
_journal_paper_doi               10.1039/d5dt00059a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'Ca5 Co0.4 O12.94 V3'
_chemical_formula_weight         583.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-11-30 deposited with the CCDC.	2025-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.033(2)
_cell_angle_beta                 88.478(4)
_cell_angle_gamma                119.904(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6787(11)
_cell_length_b                   9.6681(6)
_cell_length_c                   7.0626(8)
_cell_measurement_reflns_used    6298
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2.50
_cell_volume                     572.63(10)
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_publication_material
'SHELXTL (Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_structure_refinement
'SHELXL-2018 (Sheldrick, Acta Cryst., 2015, C71, 3-8)'
_computing_structure_solution
'SHELXT, SHELXS-2013 (Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest with Photon III detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8248
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.997
_diffrn_reflns_theta_min         2.429
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.251
_exptl_absorpt_correction_T_max  0.3299
_exptl_absorpt_correction_T_min  0.2129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    3.383
_exptl_crystal_description       block
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.404
_refine_diff_density_min         -1.478
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       0.0048(18)
_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   1.063
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0359P)^2^+0.4253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1187
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2463
_reflns_number_total             3032
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00059a2.cif
_cod_data_source_block           new
_cod_depositor_comments          'Adding full bibliography for 7718379.cif.'
_cod_original_formula_sum        'Ca5 Co0.40 O12.94 V3'
_cod_database_code               7718379
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.211
_shelx_estimated_absorpt_t_max   0.405
_shelx_res_checksum              79343
_shelx_hkl_checksum              34345