Synthesis and magnetic properties of two fluorophosphates K2Mn(PO3F)F3 and Na2Mn(HPO4)F3 with a S = 2 uniform spin chain structure
Luo, Qi; Li, Ningxia; Zhao, Zhiying; Cui, Meiyan; He, Zhangzhen; CrystEngComm 26 (2024) 2796–2802; doi:10.1039/D4CE00180J

data_7248573
_publ_section_title
;
 Synthesis and magnetic properties of two fluorophosphates K2Mn(PO3F)F3
 and Na2Mn(HPO4)F3 with a S = 2 uniform spin chain structure
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              2796
_journal_page_last               2802
_journal_paper_doi               10.1039/D4CE00180J
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'F4 K2 Mn O3 P'
_chemical_formula_sum            'F4 K2 Mn O3 P'
_chemical_formula_weight         288.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-06
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-07-24 deposited with the CCDC.	2024-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.268(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7599(2)
_cell_length_b                   7.3998(2)
_cell_length_c                   13.9289(4)
_cell_measurement_reflns_used    6165
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      60.4210
_cell_measurement_theta_min      5.2150
_cell_volume                     644.79(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -148.00 -79.00   0.50    0.05    --  -74.99-125.00-120.00  138
  2  \w      0.00  72.00   0.50    0.05    --   73.11 -39.00 152.00  144
  3  \w     57.00 129.00   0.50    0.05    --   73.11  57.00  30.00  144
  4  \w     59.00 147.00   0.50    0.05    --   73.11  39.00 -53.00  176
  5  \w    -74.00  14.00   0.50    0.05    --   -0.94 -39.00 152.00  176
  6  \w   -148.00 -79.00   0.50    0.05    --  -74.99-125.00 -90.00  138
  7  \w   -148.00 -60.00   0.50    0.05    --  -74.99 -39.00 152.00  176
  8  \w   -112.00 -20.00   0.50    0.05    --  -74.99 125.00 -30.00  184
  9  \w    -72.00  -1.00   0.50    0.05    --  -74.99  39.00 -53.00  142
 10  \w    -71.00  -1.00   0.50    0.05    --  -74.99  38.00 150.00  140
 11  \w    -90.00   1.00   0.50    0.05    --  -74.99  19.00 150.00  182
 12  \w    -15.00  73.00   0.50    0.05    --   -0.94  38.00   0.00  176
 13  \w    -15.00  73.00   0.50    0.05    --   -0.94  39.00 -53.00  176
 14  \w    -17.00  72.00   0.50    0.05    --   -0.94  57.00-120.00  178
 15  \w    -16.00  75.00   0.50    0.05    --   -0.94  19.00 150.00  182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0826310000
_diffrn_orient_matrix_UB_12      0.0577764000
_diffrn_orient_matrix_UB_13      0.0830707000
_diffrn_orient_matrix_UB_21      0.1757111000
_diffrn_orient_matrix_UB_22      0.0678576000
_diffrn_orient_matrix_UB_23      0.0400242000
_diffrn_orient_matrix_UB_31      -0.0454571000
_diffrn_orient_matrix_UB_32      0.1575232000
_diffrn_orient_matrix_UB_33      -0.0478217000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7040
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.525
_diffrn_reflns_theta_min         5.969
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    21.124
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear reddish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.968
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.726
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0729P)^2^+1.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1093
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1377
_reflns_number_total             1443
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00180j2.cif
_cod_data_source_block           K2Mn(PO3F)F3
_cod_depositor_comments
'Adding full bibliography for 7248573--7248574.cif.'
_cod_database_code               7248573
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.227
_shelx_estimated_absorpt_t_min   0.034
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_olex2_refinement_description
;
;
_shelx_res_checksum              150
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.999
_oxdiff_exptl_absorpt_empirical_full_min 0.440