Synthesis, structures, and magnetic properties of alkali metal manganese(III) fluorophosphates containing low-dimensional <i>S</i> = 2 spin structures.
Cheng, Xiedong; Li, Feifan; Huang, Qingqing; Pereira, Laura C. J.; Cui, Rui; Li, Yaping; Lü, Minfeng; Dalton transactions (Cambridge, England : 2003) 54 (2025) 3486–3499; doi:10.1039/d4dt02768j

data_7717883
_publ_section_title
;
 Synthesis, structures, and magnetic properties of alkali metal
 manganese(III) fluorophosphates containing low-dimensional <i>S</i> = 2
 spin structures.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3486
_journal_page_last               3499
_journal_paper_doi               10.1039/d4dt02768j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'Cs F3 Mn O3 P'
_chemical_formula_weight         323.8
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      20
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_audit_update_record
;
2024-09-21 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.6988(7)
_cell_length_b                   11.7347(7)
_cell_length_c                   10.0181(6)
_cell_measurement_reflns_used    5473
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.726
_cell_volume                     1140.19(13)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       CCD
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8390
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    8.884
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    3.7727
_exptl_crystal_description       transparent
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.020
_refine_diff_density_max         4.62
_refine_diff_density_min         -4.11
_refine_ls_abs_structure_details '  596 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.80
_refine_ls_goodness_of_fit_ref   3.79
_refine_ls_number_constraints    1
_refine_ls_number_parameters     42
_refine_ls_number_reflns         1419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.1175
_refine_ls_shift/su_max          0.0477
_refine_ls_shift/su_mean         0.0154
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0025000002F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.2058
_refine_ls_wR_factor_ref         0.2060
_reflns_number_gt                1404
_reflns_number_total             1419
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d4dt02768j4.cif
_cod_data_source_block           CsMnPO3F3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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 

 Adding full bibliography for 7717881--7717885.cif.
;
_cod_original_sg_symbol_Hall     'C 2x;2yc;2zc'
_cod_original_formula_sum        'Cs1 F3 Mn1 O3 P1'
_cod_database_code               7717883