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_7717813
_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            'F Mn3 Na9 O28 P8'
_chemical_formula_weight         1086.5
_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                93.683(2)
_cell_angle_beta                 92.420(2)
_cell_angle_gamma                107.398(2)
_cell_formula_units_Z            2
_cell_length_a                   6.2807(2)
_cell_length_b                   9.8793(3)
_cell_length_c                   20.0981(5)
_cell_measurement_reflns_used    604
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.72
_cell_measurement_theta_min      3.4445
_cell_volume                     1185.08(6)
_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  0.0635
_diffrn_reflns_av_unetI/netI     0.0946
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16351
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    2.421
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker
_exptl_crystal_colour            russety
_exptl_crystal_density_diffrn    3.0448
_exptl_crystal_description       transparent
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.029
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.43
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_number_constraints    0
_refine_ls_number_parameters     432
_refine_ls_number_reflns         5839
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.0498
_refine_ls_shift/su_mean         0.0063
_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          0.0400
_refine_ls_wR_factor_ref         0.0477
_reflns_number_gt                2762
_reflns_number_total             5839
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d4dt03027c2.cif
_cod_data_source_block           Na9Mn3P8O28F
_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.
;
_cod_original_formula_sum        'F1 Mn3 Na9 O28 P8'
_cod_database_code               7717813