Revealing the peculiar local behavior of manganese and cobalt in diffusion-doped сalcium orthovanadate Ca3(VO4)2
Kuzmicheva, Galina; Ivleva, Liudmila; Kaurova, Irina; Khramov, Evgeny; Lazarenko, Vladimir; Rybakov, Victor Borisovich; Svetogorov, Roman; Doroshenko, M. E.; Dalton Transactions  (2022) –; doi:10.1039/D1DT03799D

data_7709808
_publ_section_title
;
 Revealing the peculiar local behavior of manganese and cobalt in
 diffusion-doped &#x0441;alcium orthovanadate Ca3(VO4)2
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03799D
_journal_year                    2022
_chemical_formula_moiety         '0.05(Ca63.3 O168 V42)'
_chemical_formula_sum            'Ca3.01 O8 V2'
_chemical_formula_weight         350.64
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-09-23 deposited with the CCDC.	2022-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            21
_cell_length_a                   10.6320(2)
_cell_length_b                   10.6320(2)
_cell_length_c                   37.3860(13)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.871
_cell_measurement_theta_min      2.613
_cell_volume                     3659.90(16)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7532
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            6708
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        26.867
_diffrn_reflns_theta_max         31.871
_diffrn_reflns_theta_min         2.613
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.693
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsh, 2010)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.341
_exptl_crystal_description       block
_exptl_crystal_F_000             3575
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.231
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.164
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.39(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2249
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+36.9246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1073
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_full    0.942
_reflns_Friedel_fraction_max     0.924
_reflns_number_gt                2229
_reflns_number_total             2261
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03799d2.cif
_cod_data_source_block           cvo_mn
_cod_original_cell_volume        3659.90(19)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               7709808
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.348
_shelx_estimated_absorpt_t_min   0.348
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.61(6)
 0.39(6)
2. Uiso/Uaniso restraints and constraints
Uanis(Ca5A) = Uanis(Ca5)
;
_shelx_res_checksum              87149
_olex2_submission_special_instructions 'No special instructions were received'