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_7719237
_publ_section_title
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 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 Cr Ni O4'
_chemical_formula_sum            'B Cr Ni O4'
_chemical_formula_weight         185.52
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2ab'
_space_group_name_H-M_alt        'P b n m'
_atom_sites_solution_primary     direct
_audit_creation_date             2025-05-15
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
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_audit_update_record
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2025-05-15 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                   9.3438(13)
_cell_length_b                   9.0908(13)
_cell_length_c                   3.0507(4)
_cell_measurement_reflns_used    3122
_cell_measurement_temperature    300
_cell_measurement_theta_max      33.17
_cell_measurement_theta_min      3.12
_cell_volume                     259.13(6)
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_collection       'Bruker APEX3 V2019.1-0'
_computing_data_reduction        'SAINT V8.40A'
_computing_molecular_graphics    'Olex2 v.1.5(Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 v.1.5(Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_temperature      300
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'PHOTON III C14'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  D8_VENTURE_Mo
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'goebel mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            3336
_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         33.189
_diffrn_reflns_theta_min         3.126
_diffrn_source                   'microfocus tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec ImS 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.248
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1319 before and 0.0421 after correction.
The Ratio of minimum to maximum transmission is 0.8347.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    4.755
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       0.0200(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0180
_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^)+(0.0238P)^2^+0.1023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0457
_reflns_Friedel_coverage         0.000
_reflns_number_gt                535
_reflns_number_total             579
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01230a2.cif
_cod_data_source_block           20240630_1_e10mf2p2_rt_0m
_cod_depositor_comments
'Adding full bibliography for 7719235--7719237.cif.'
_cod_original_sg_symbol_H-M      Pbnm
_cod_database_code               7719237
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.729
_shelx_estimated_absorpt_t_min   0.662
_olex2_refinement_description
;
1. Shared sites
{Ni1, Cr1}
{Ni2, Cr2}
2. Uiso/Uaniso restraints and constraints
Uanis(Ni1) = Uanis(Cr1)
Uanis(Ni2) = Uanis(Cr2)
3. Others
 Sof(Ni2)=Sof(Cr1)=0.5*(1-FVAR(2))
 Sof(Ni1)=Sof(Cr2)=0.5*FVAR(2)
;
_shelx_res_checksum              30909
_shelx_hkl_checksum              66824
_olex2_date_sample_data_collection 2024-06-30
_olex2_exptl_crystal_mounting_method
'on MiTeGen MicroMount with nitrocellulose lacquer'
_olex2_submission_special_instructions 'No special instructions were received'