Syntheses, crystal structures, and proton conduction properties of two zirconium fluorophosphonates
Liu, Shu-Zhen; Zhao, Ying-Ying; Ren, Yu-Wei; Chen, Ziyuan; Yang, Lu; Chen, Zhi-Hua; Wei, Zhongxin; Sun, Hai-Yan; Feng, Mei-Ling; Huang, Xiao-Ying; Dalton Transactions  (2025) –; doi:10.1039/D5DT01846C

data_7719851
_publ_section_title
;
 Syntheses, crystal structures, and proton conduction properties of two
 zirconium fluorophosphonates
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT01846C
_journal_year                    2025
_chemical_formula_moiety         'C2 H12 F2 N2 O7 P2 Zr'
_chemical_formula_sum            'C2 H12 F2 N2 O7 P2 Zr'
_chemical_formula_weight         367.30
_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_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-09-26 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.384(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9239(2)
_cell_length_b                   10.2550(3)
_cell_length_c                   14.1277(4)
_cell_measurement_reflns_used    4565
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      76.1760
_cell_measurement_theta_min      5.3540
_cell_volume                     1116.83(6)
_computing_cell_refinement       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_molecular_graphics    'DIAMOND. Version 4.0. Crystal Impact'
_computing_publication_material  'Microsoft Word 2010'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6968
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.629
_diffrn_reflns_theta_min         5.382
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    11.360
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.184
_exptl_crystal_description       block-like
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2216
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+1.4588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0895
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2080
_reflns_number_total             2216
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01846c2.cif
_cod_data_source_block           compound-2-ls5-21a-cu-2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7719851
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.600
_shelx_estimated_absorpt_t_max   0.727
_shelx_res_checksum              96939
_shelx_hkl_checksum              89653