Crystal growth and cation order of Ni3−xCoxB2O6 oxyborates
Sofronova, Svetlana; Moshkina, Evgeniya; Chernyshev, Artem; Vasiliev, Aleksandr; Maximov, Nikolai G.; Aleksandrovsky, Aleksandr; Andryushchenko, Tatyana; Shabanov, Aleksandr; CrystEngComm 26 (2024) 2536–2543; doi:10.1039/D4CE00091A

data_7248397
_publ_section_title
;
 Crystal growth and cation order of Ni3&#x2212;xCoxB2O6 oxyborates
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              2536
_journal_page_last               2543
_journal_paper_doi               10.1039/D4CE00091A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'B4 Co1.76 Ni4.24 O12'
_chemical_formula_sum            'B4 Co1.76 Ni4.24 O12'
_chemical_formula_weight         587.80
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-01-30 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.4917(6)
_cell_length_b                   5.4314(8)
_cell_length_c                   8.3789(12)
_cell_measurement_reflns_used    2438
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      38.72
_cell_measurement_theta_min      3.75
_cell_volume                     204.41(5)
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker PHOTON-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3844
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.996
_diffrn_reflns_theta_min         4.472
_exptl_absorpt_coefficient_mu    13.136
_exptl_absorpt_correction_T_max  0.141
_exptl_absorpt_correction_T_min  0.094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.775
_exptl_crystal_description       shapeless
_exptl_crystal_F_000             282.2
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.502
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.305
_refine_ls_extinction_coef       0.271(14)
_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   1.164
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0387P)^2^+0.1986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0838
_reflns_Friedel_coverage         0.000
_reflns_number_gt                525
_reflns_number_total             584
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00091a1.cif
_cod_data_source_block           6_0m_a
_cod_depositor_comments          'Adding full bibliography for 7248397.cif.'
_cod_database_code               7248397
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              98448