Effective mitigation of gadolinium deposition using the bidentate hydroxypyridinone ligand Me-3,2-HOPO.
Sun, Qiwen; Wang, Xiaomei; Shi, Cen; Guan, Jingwen; Chen, Lanhua; Wang, Yumin; Wang, Shuao; Diwu, Juan; Dalton transactions (Cambridge, England : 2003) 51 (2022) 13055–13060; doi:10.1039/d2dt00747a

data_7711432
_publ_section_title
;
 Effective mitigation of gadolinium deposition using the bidentate
 hydroxypyridinone ligand Me-3,2-HOPO.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13055
_journal_page_last               13060
_journal_paper_doi               10.1039/d2dt00747a
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         Gd(H2O)3[(C6H6NO2)(C6H7NO2)]2Cl3H2O
_chemical_formula_sum            'C24 H48 Cl4 Gd2 N4 O20'
_chemical_formula_weight         1168.96
_chemical_melting_point          ?
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc28trsn
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-22 deposited with the CCDC.	2022-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                102.2250(10)
_cell_angle_beta                 90.6250(10)
_cell_angle_gamma                115.2960(10)
_cell_formula_units_Z            1
_cell_length_a                   9.9405(4)
_cell_length_b                   10.7661(4)
_cell_length_c                   11.2466(4)
_cell_measurement_reflns_used    4265
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.509
_cell_measurement_theta_min      2.490
_cell_volume                     1056.50(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker  APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  BRUKER
_diffrn_measurement_method       graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33081
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         2.490
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   0.902
_exptl_transmission_factor_min   0.781
_refine_diff_density_max         1.756
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4836
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+1.0681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0679
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4265
_reflns_number_total             4836
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00747a2.cif
_cod_data_source_block           'save_A'
_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/current/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_database_code               7711432
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              4485
_shelx_hkl_checksum              40155