Open frameworks in the Na<sub><i>x</i></sub>Mn<sub><i>y</i></sub>(P<sub>2</sub>O<sub>7</sub>)<sub><i>m</i></sub>F<sub><i>n</i></sub> fluoro-pyrophosphates system.
Li, Feifan; Li, Yaping; Duffort, Victor; Mentré, Olivier; Minaud, Claire; Huang, Qingqing; Cheng, Xiedong; Cui, Rui; Lü, Minfeng; Dalton transactions (Cambridge, England : 2003) 54 (2025) 2974–2984; doi:10.1039/d4dt03027c

data_7717811
_publ_section_title
;
 Open frameworks in the
 Na<sub><i>x</i></sub>Mn<sub><i>y</i></sub>(P<sub>2</sub>O<sub>7</sub>)<sub><i>m</i></sub>F<sub><i>n</i></sub>
 fluoro-pyrophosphates system.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2974
_journal_page_last               2984
_journal_paper_doi               10.1039/d4dt03027c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'F0.5 Mn1.5 Na5.5 O14 P4'
_chemical_formula_weight         566.2
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2024-09-25 deposited with the CCDC.	2025-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                65.500(2)
_cell_angle_beta                 84.514(2)
_cell_angle_gamma                72.817(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0988(2)
_cell_length_b                   9.4558(2)
_cell_length_c                   9.5158(2)
_cell_measurement_reflns_used    169
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.445
_cell_measurement_theta_min      4.373
_cell_volume                     633.21(3)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_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  0.0434
_diffrn_reflns_av_unetI/netI     0.059
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9819
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    2.302
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.9698
_exptl_crystal_description       transparent
_exptl_crystal_F_000             549
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.039
_refine_diff_density_max         2.42
_refine_diff_density_min         -1.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.54
_refine_ls_goodness_of_fit_ref   2.19
_refine_ls_number_constraints    1
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.0449
_refine_ls_shift/su_mean         0.0017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                2076
_reflns_number_total             3119
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d4dt03027c2.cif
_cod_data_source_block           I
_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 7717811--7717813.cif.
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_cod_database_code               7717811