A rare potassium-rich zirconium fluorophosphonate with high Eu3+ adsorption capacities from acidic solutions
Zhang, Jiarong; Chen, Long; Chen, Lanhua; Chen, Lei; Zhang, Yugang; Chen, Changlun; Chai, Zhifang; Wang, Shuao; Dalton Transactions  (2022) –; doi:10.1039/D2DT01291J

data_7711055
_publ_section_title
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 A rare potassium-rich zirconium fluorophosphonate with high Eu3+
 adsorption capacities from acidic solutions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01291J
_journal_year                    2022
_chemical_formula_moiety         K2ZrF2[CH2(PO3)2]
_chemical_formula_sum            'C2 F4 K4 N0 O12 P4 Zr2'
_chemical_formula_weight         754.74
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-21 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.147(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.167(4)
_cell_length_b                   4.7846(14)
_cell_length_c                   14.094(4)
_cell_measurement_reflns_used    632
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.588
_cell_measurement_theta_min      2.891
_cell_volume                     887.7(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  BRUKER
_diffrn_measurement_method       graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1449
_diffrn_reflns_av_unetI/netI     0.1335
_diffrn_reflns_Laue_measured_fraction_full 0.916
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4698
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.588
_diffrn_reflns_theta_min         2.891
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.823
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.950
_exptl_transmission_factor_min   0.831
_refine_diff_density_max         1.088
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.801
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.801
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1661
_reflns_Friedel_coverage         0.000
_reflns_number_gt                632
_reflns_number_total             1058
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01291j2.cif
_cod_data_source_block           SZ-8
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'N/A' was changed to '?' --
the value is undefined or not given.

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' 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.

data item '_exptl_crystal_density_meas' value 'N/A' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        887.8(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7711055
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              7411
_shelx_hkl_checksum              22014