Crystal structure of KMnPO<sub>4</sub>F with short- and long-range order inside the layered magnetic system.
Yakubovich, Olga V.; Shvanskaya, Larisa V.; Kiriukhina, Galina V.; Simonov, Sergei; Volkov, Anatoliy S.; Dimitrova, Olga V.; Korolev, Vladimir V.; Ovchenkov, Yevgeniy A.; Vasiliev, Alexander N.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 9216–9223; doi:10.1039/d4dt00878b

data_7715798
_publ_section_title
;
 Crystal structure of KMnPO<sub>4</sub>F with short- and long-range order
 inside the layered magnetic system.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9216
_journal_page_last               9223
_journal_paper_doi               10.1039/d4dt00878b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'F K Mn O4 P'
_chemical_formula_weight         208.01
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-02-14 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.7884(2)
_cell_length_b                   9.0172(4)
_cell_length_c                   9.5801(4)
_cell_measurement_temperature    423(2)
_cell_volume                     413.65(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      423(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4016
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.992
_diffrn_reflns_theta_min         3.102
_exptl_absorpt_coefficient_mu    4.508
_exptl_crystal_density_diffrn    3.340
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.164
_refine_ls_abs_structure_details
;
 Flack x determined using 382 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(9)
_refine_ls_extinction_coef       0.033(3)
_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   1.262
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.262
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0238
_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^)+(0.0300P)^2^+0.9000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0653
_reflns_Friedel_coverage         0.636
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                990
_reflns_number_total             1001
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00878b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7715798.cif.'
_cod_database_code               7715798
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.399
_shelx_estimated_absorpt_t_max   0.877
_shelx_res_checksum              18463