Magnetic order in disordered NiCr(BO<sub>3</sub>)O.
Gokhfeld, Yulia S.; Kazak, Natalia V.; Tarasova, Anastasia S.; Sukhikh, Aleksandr S.; Velikanov, Dmitry A.; Eremin, Evgeniy V.; Kondratev, Oleg A.; Belyaeva, Anna O.; Gavrilkin, Sergey Yu; Vasiliev, Alexander D.; Ovchinnikov, Sergey G.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 13271–13281; doi:10.1039/d5dt01230a

data_7719235
_publ_section_title
;
 Magnetic order in disordered NiCr(BO<sub>3</sub>)O.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13271
_journal_page_last               13281
_journal_paper_doi               10.1039/d5dt01230a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'B Ga Mg O4'
_chemical_formula_sum            'B Ga Mg O4'
_chemical_formula_weight         168.84
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-09-14 deposited with the CCDC.	2025-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1942(3)
_cell_length_b                   3.08390(10)
_cell_length_c                   9.3064(3)
_cell_measurement_reflns_used    2646
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      38.02
_cell_measurement_theta_min      3.114
_cell_volume                     263.874(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker PHOTON II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL - G.M.Sheldrick, Acta Cryst.(2015) C71'
_computing_structure_solution    'SHELXT - G.M.Sheldrick, Acta Cryst.(2015) A71'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5428
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.499
_diffrn_reflns_theta_min         3.115
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    10.462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.250
_exptl_crystal_description       plane
_exptl_crystal_F_000             320
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Solid state reaction'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.7477
_exptl_transmission_factor_min   0.4325
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       0.042(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0337P)^2^+0.0197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0684
_reflns_Friedel_coverage         0.000
_reflns_number_gt                704
_reflns_number_total             794
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01230a2.cif
_cod_data_source_block           MgGaBO4_a
_cod_depositor_comments
'Adding full bibliography for 7719235--7719237.cif.'
_cod_database_code               7719235
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.102
_shelx_estimated_absorpt_t_max   0.744
_shelx_res_checksum              40081
_shelx_hkl_checksum              79429