Efficient Sr-90 removal from highly alkaline solution by an ultrastable crystalline zirconium phosphonate.
Zhang, Jiarong; Chen, Long; Dai, Xing; Chen, Lixi; Zhai, Fuwan; Yu, Weifeng; Guo, Shikai; Yang, Lijiang; Chen, Lanhua; Zhang, Yugang; He, Linwei; Chen, Changlun; Chai, Zhifang; Wang, Shuao; Chemical communications (Cambridge, England) 57 (2021) 8452–8455; doi:10.1039/d1cc02446a

data_7128688
_publ_section_title
;
 Efficient Sr-90 removal from highly alkaline solution by an ultrastable
 crystalline zirconium phosphonate.
;
_journal_issue                   68
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8452
_journal_page_last               8455
_journal_paper_doi               10.1039/d1cc02446a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         '[(CH3)2NH2]2[ZrC6H4(CH2PO3)2F2]'
_chemical_formula_sum            'C12 H2 F2 N2 O6 P2 Zr'
_chemical_formula_weight         461.32
_chemical_melting_point          ?
_chemical_name_common            SZ-7
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-22 deposited with the CCDC.	2021-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                92.747(10)
_cell_angle_beta                 102.575(10)
_cell_angle_gamma                107.729(10)
_cell_formula_units_Z            1
_cell_length_a                   5.3254(10)
_cell_length_b                   8.7035(16)
_cell_length_c                   11.343(2)
_cell_measurement_reflns_used    2283
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.001
_cell_measurement_theta_min      2.905
_cell_volume                     485.06(16)
_computing_cell_refinement       'SAINT V7.68A(Bruker D8-Venture)'
_computing_data_collection       'SMART (Bruker D8-Venture)'
_computing_data_reduction        'SAINT V7.68A(Bruker D8-Venture)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  Crystalmaker
_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 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11353
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.001
_diffrn_reflns_theta_min         2.905
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       schistose
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.006
_refine_diff_density_max         2.892
_refine_diff_density_min         -1.242
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0995
_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^)+(0.1669P)^2^+5.3396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2750
_refine_ls_wR_factor_ref         0.2953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1730
_reflns_number_total             2283
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc02446a2.cif
_cod_data_source_block           SZ-7
_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 'not measured' 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 

 Adding full bibliography for 7128688.cif.
;
_cod_original_cell_volume        485.05(16)
_cod_database_code               7128688
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              72532
_shelx_hkl_checksum              58304