#------------------------------------------------------------------------------
#$Date: 2022-10-05 18:00:39 +0300 (Wed, 05 Oct 2022) $
#$Revision: 278365 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/14/7711432.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7711432
loop_
_publ_author_name
'Sun, Qiwen'
'Wang, Xiaomei'
'Shi, Cen'
'Guan, Jingwen'
'Chen, Lanhua'
'Wang, Yumin'
'Wang, Shuao'
'Diwu, Juan'
_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/[σ²(Fo²)+(0.0271P)²+1.0681P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.49320(2) 0.63945(2) 0.64059(2) 0.02620(6) Uani 1 1 d . . . . .
O7 O 0.6441(3) 0.5873(2) 0.4941(2) 0.0284(5) Uani 1 1 d . . . . .
O6 O 0.3515(3) 0.5603(3) 0.7992(2) 0.0332(5) Uani 1 1 d . . . . .
O5 O 0.5529(3) 0.4708(3) 0.7337(2) 0.0348(6) Uani 1 1 d . . . . .
O4 O 0.5659(3) 0.7977(3) 0.5141(2) 0.0354(6) Uani 1 1 d . . . . .
O3 O 0.5195(4) 0.8514(3) 0.7823(3) 0.0468(7) Uani 1 1 d . . . . .
H3A H 0.442902 0.835342 0.815723 0.070 Uiso 1 1 calc R U . . .
O2 O 0.2621(3) 0.6440(3) 0.5849(3) 0.0453(7) Uani 1 1 d . . . . .
H2D H 0.249718 0.632685 0.510504 0.068 Uiso 1 1 calc R U . . .
O1 O 0.7506(3) 0.7705(3) 0.7324(3) 0.0433(7) Uani 1 1 d . . . . .
H1D H 0.758834 0.838740 0.786359 0.065 Uiso 1 1 calc R U . . .
N1 N 0.2592(4) 0.4093(3) 0.9253(3) 0.0354(7) Uani 1 1 d . . . . .
N2 N 0.7589(4) 0.9200(3) 0.4142(3) 0.0398(8) Uani 1 1 d . . . . .
C12 C 0.7330(4) 0.7001(4) 0.4528(3) 0.0283(7) Uani 1 1 d . . . . .
C11 C 0.3567(4) 0.4647(4) 0.8456(3) 0.0305(7) Uani 1 1 d . . . . .
C10 C 0.6821(4) 0.8079(4) 0.4625(3) 0.0305(7) Uani 1 1 d . . . . .
C9 C 0.4624(4) 0.4089(4) 0.8153(3) 0.0312(7) Uani 1 1 d . . . . .
C8 C 0.8629(4) 0.7187(4) 0.4018(4) 0.0391(9) Uani 1 1 d . . . . .
H8A H 0.900423 0.652471 0.398558 0.047 Uiso 1 1 calc R U . . .
C7 C 0.2630(5) 0.3050(5) 0.9759(4) 0.0454(10) Uani 1 1 d . . . . .
H7A H 0.195537 0.270160 1.030923 0.054 Uiso 1 1 calc R U . . .
C6 C 0.8854(5) 0.9345(5) 0.3603(4) 0.0494(11) Uani 1 1 d . . . . .
H6A H 0.935212 1.012113 0.327121 0.059 Uiso 1 1 calc R U . . .
C5 C 0.3624(5) 0.2527(5) 0.9473(4) 0.0474(10) Uani 1 1 d . . . . .
H5A H 0.363313 0.181945 0.982095 0.057 Uiso 1 1 calc R U . . .
C4 C 0.4654(5) 0.3054(4) 0.8645(4) 0.0420(9) Uani 1 1 d . . . . .
H4A H 0.534518 0.269634 0.843845 0.050 Uiso 1 1 calc R U . . .
C3 C 0.9394(5) 0.8380(5) 0.3543(4) 0.0472(10) Uani 1 1 d . . . . .
H3B H 1.026911 0.850339 0.318819 0.057 Uiso 1 1 calc R U . . .
C2 C 0.1477(5) 0.4631(5) 0.9550(4) 0.0525(11) Uani 1 1 d . . . . .
H2A H 0.086336 0.415636 1.011828 0.079 Uiso 1 1 calc R U . . .
H2B H 0.197769 0.562976 0.991148 0.079 Uiso 1 1 calc R U . . .
H2C H 0.085873 0.446025 0.881561 0.079 Uiso 1 1 calc R U . . .
C1 C 0.7016(7) 1.0265(5) 0.4218(5) 0.0657(15) Uani 1 1 d . . . . .
H1A H 0.765711 1.099801 0.384457 0.099 Uiso 1 1 calc R U . . .
H1B H 0.602089 0.982455 0.379655 0.099 Uiso 1 1 calc R U . . .
H1C H 0.699615 1.066649 0.506128 0.099 Uiso 1 1 calc R U . . .
Cl2 Cl 1.02121(13) 0.69267(15) 0.74568(14) 0.0640(3) Uani 1 1 d . . . . .
O1W O 0.7641(4) 0.3966(4) 0.6700(3) 0.0506(8) Uani 1 1 d . . . . .
O2W O 0.8991(5) 1.0092(4) 0.9142(4) 0.0741(11) Uani 1 1 d D . . . .
Cl1 Cl 0.74390(13) 0.17069(12) 0.80543(12) 0.0538(3) Uani 1 1 d . . . . .
O3W O 0.3157(5) 0.8827(5) 0.9247(4) 0.0734(11) Uani 1 1 d . . . . .
H3WA H 0.314(8) 0.851(7) 0.986(6) 0.088 Uiso 1 1 d . U . . .
H1WA H 0.845(7) 0.473(7) 0.688(6) 0.088 Uiso 1 1 d . U . . .
H1WB H 0.762(7) 0.336(7) 0.708(6) 0.088 Uiso 1 1 d . U . . .
H3WB H 0.235(8) 0.822(7) 0.887(6) 0.088 Uiso 1 1 d . U . . .
H2WB H 0.871(7) 1.072(5) 0.896(4) 0.088 Uiso 1 1 d D U . . .
H2WA H 0.893(7) 1.029(6) 0.9951(14) 0.088 Uiso 1 1 d D U . . .
H3AB H 0.568(7) 0.936(7) 0.777(6) 0.088 Uiso 1 1 d . U . . .
H2CD H 0.198(7) 0.648(7) 0.626(6) 0.088 Uiso 1 1 d . U . . .
H1CD H 0.821(7) 0.742(7) 0.725(6) 0.088 Uiso 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Gd1 O6 147.74(9) . . ?
O4 Gd1 O7 68.72(8) . . ?
O6 Gd1 O7 143.38(8) . . ?
O4 Gd1 O7 105.04(9) . 2_666 ?
O6 Gd1 O7 90.15(9) . 2_666 ?
O7 Gd1 O7 69.02(9) . 2_666 ?
O4 Gd1 O2 77.82(10) . . ?
O6 Gd1 O2 78.02(10) . . ?
O7 Gd1 O2 123.06(9) . . ?
O7 Gd1 O2 77.44(10) 2_666 . ?
O4 Gd1 O3 79.52(10) . . ?
O6 Gd1 O3 75.22(10) . . ?
O7 Gd1 O3 133.78(9) . . ?
O7 Gd1 O3 154.59(10) 2_666 . ?
O2 Gd1 O3 79.23(11) . . ?
O4 Gd1 O1 84.20(10) . . ?
O6 Gd1 O1 105.91(10) . . ?
O7 Gd1 O1 72.84(9) . . ?
O7 Gd1 O1 133.59(9) 2_666 . ?
O2 Gd1 O1 147.78(11) . . ?
O3 Gd1 O1 71.29(11) . . ?
O4 Gd1 O5 146.57(9) . . ?
O6 Gd1 O5 64.50(8) . . ?
O7 Gd1 O5 80.72(8) . . ?
O7 Gd1 O5 74.85(8) 2_666 . ?
O2 Gd1 O5 132.60(10) . . ?
O3 Gd1 O5 115.25(10) . . ?
O1 Gd1 O5 73.80(9) . . ?
O4 Gd1 Gd1 86.41(6) . 2_666 ?
O6 Gd1 Gd1 119.25(6) . 2_666 ?
O7 Gd1 Gd1 34.51(6) . 2_666 ?
O7 Gd1 Gd1 34.51(6) 2_666 2_666 ?
O2 Gd1 Gd1 101.48(8) . 2_666 ?
O3 Gd1 Gd1 165.46(7) . 2_666 ?
O1 Gd1 Gd1 103.85(7) . 2_666 ?
O5 Gd1 Gd1 75.14(6) . 2_666 ?
C12 O7 Gd1 112.8(2) . . ?
C12 O7 Gd1 121.7(2) . 2_666 ?
Gd1 O7 Gd1 110.97(9) . 2_666 ?
C11 O6 Gd1 122.9(2) . . ?
C9 O5 Gd1 117.7(2) . . ?
C10 O4 Gd1 114.7(2) . . ?
C11 N1 C7 121.6(4) . . ?
C11 N1 C2 117.9(3) . . ?
C7 N1 C2 120.6(3) . . ?
C10 N2 C6 121.5(4) . . ?
C10 N2 C1 117.7(4) . . ?
C6 N2 C1 120.8(4) . . ?
O7 C12 C8 126.1(3) . . ?
O7 C12 C10 115.1(3) . . ?
C8 C12 C10 118.8(3) . . ?
O6 C11 N1 120.9(3) . . ?
O6 C11 C9 121.9(3) . . ?
N1 C11 C9 117.2(3) . . ?
O4 C10 N2 120.5(3) . . ?
O4 C10 C12 120.7(3) . . ?
N2 C10 C12 118.8(3) . . ?
C4 C9 O5 126.6(4) . . ?
C4 C9 C11 121.2(4) . . ?
O5 C9 C11 112.2(3) . . ?
C12 C8 C3 119.9(4) . . ?
C5 C7 N1 121.1(4) . . ?
C3 C6 N2 121.0(4) . . ?
C7 C5 C4 119.8(4) . . ?
C9 C4 C5 119.1(4) . . ?
C6 C3 C8 119.8(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O4 2.333(2) . ?
Gd1 O6 2.359(2) . ?
Gd1 O7 2.379(2) . ?
Gd1 O7 2.379(2) 2_666 ?
Gd1 O2 2.397(3) . ?
Gd1 O3 2.399(3) . ?
Gd1 O1 2.417(3) . ?
Gd1 O5 2.542(2) . ?
Gd1 Gd1 3.9204(3) 2_666 ?
O7 C12 1.343(4) . ?
O6 C11 1.268(4) . ?
O5 C9 1.363(4) . ?
O4 C10 1.271(4) . ?
N1 C11 1.360(4) . ?
N1 C7 1.376(5) . ?
N1 C2 1.467(5) . ?
N2 C10 1.354(4) . ?
N2 C6 1.365(6) . ?
N2 C1 1.472(6) . ?
C12 C8 1.372(5) . ?
C12 C10 1.437(5) . ?
C11 C9 1.428(5) . ?
C9 C4 1.357(5) . ?
C8 C3 1.407(6) . ?
C7 C5 1.343(6) . ?
C6 C3 1.348(7) . ?
C5 C4 1.410(6) . ?
