KMB4O6F3 (M = Co, Fe): Two-Dimensional Magnetic Fluorooxoborates with Triangular Lattice Directed by Triangular BO3 Unit
Wang, Yanhong; Li, Shuang; Dou, Yalin; Li, Hui; Lu, Hongcheng; Dalton Transactions  (2023) –; doi:10.1039/D3DT02394J

data_7713918
_publ_section_title
;
 KMB4O6F3 (M = Co, Fe): Two-Dimensional Magnetic Fluorooxoborates with
 Triangular Lattice Directed by Triangular BO3 Unit
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02394J
_journal_year                    2023
_chemical_formula_moiety         'B4 Fe F3 K O6'
_chemical_formula_sum            'B4 F3 Fe K O6'
_chemical_formula_weight         291.19
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2023-08-27 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0865
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.1003(3)
_cell_length_b                   7.6005(3)
_cell_length_c                   8.7777(3)
_cell_measurement_temperature    298
_cell_volume                     607.12(4)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  SmartLab
_diffrn_radiation_type           'Cu K\a'
_exptl_crystal_density_diffrn    3.186
_exptl_crystal_preparation       'Magnetic properties'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.010000
_pd_meas_2theta_range_max        120.00000
_pd_meas_2theta_range_min        5.06000
_pd_meas_number_of_points        11495
_pd_proc_2theta_range_inc        0.010000
_pd_proc_2theta_range_max        120.0198
_pd_proc_2theta_range_min        5.0798
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        10.8002
_pd_proc_ls_prof_wR_expected     4.9356
_pd_proc_ls_prof_wR_factor       14.4971
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.9
_refine_ls_number_parameters     14
_refine_ls_number_reflns         1868
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            25.6768
_cod_data_source_file            d3dt02394j2.cif
_cod_data_source_block           KFeB4O6F3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        607.13(4)
_cod_original_formula_sum        'B4 Fe F3 K O6'
_cod_database_code               7713918
_pd_proc_ls_prof_cr_factor       43.8866
_pd_proc_ls_prof_cwr_factor      37.5884
_pd_proc_ls_prof_cwr_expected    12.7971
_pd_proc_ls_prof_chi-squared     8.6274
_pd_proc_ls_prof_echi-squared    8.9659