Efficient capture of Sr2+ ions by a layered crystalline zirconium phosphate fluoride
Chen, Ziyuan; Liu, Shuzhen; Li, Shuangjiang; Chen, Zhihua; Yang, Lu; Zhang, Shengmao; Sun, Haiyan; Feng, Meiling; Huang, Xiaoying; CrystEngComm 27 (2025) 7063–7070; doi:10.1039/D5CE00784D

data_7250905
_publ_section_title
;
 Efficient capture of Sr2+ ions by a layered crystalline zirconium
 phosphate fluoride
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              7063
_journal_page_last               7070
_journal_paper_doi               10.1039/D5CE00784D
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C2 H8 N, Zr P O4 F2'
_chemical_formula_sum            'C2 H8 F2 N O4 P Zr'
_chemical_formula_weight         270.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-06-23 deposited with the CCDC.	2025-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.763(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.5946(10)
_cell_length_b                   6.5775(11)
_cell_length_c                   9.962(3)
_cell_measurement_reflns_used    1410
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.6271
_cell_measurement_theta_min      3.0970
_cell_volume                     427.07(16)
_computing_cell_refinement       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Microsoft Word 2016'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3468
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1117
_diffrn_reflns_av_unetI/netI     0.1033
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3341
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_min         3.126
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.480
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_description       plate
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.183
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         951
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0733P)^2^+0.0750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1477
_reflns_Friedel_coverage         0.000
_reflns_number_gt                792
_reflns_number_total             951
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00784d2.cif
_cod_data_source_block           x
_cod_depositor_comments          'Adding full bibliography for 7250905.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7250905
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.26351
_shelx_estimated_absorpt_t_max   1.00000
_shelx_res_checksum              53589