Parahydrogen-induced hyperpolarization of a Zn(II) complex using NMR signal amplification by reversible exchange (SABRE).
Kim, Jisu; Jeong, Hye Jin; Min, Sein; Kim, Sarah; Baek, Juhee; Kim, Jaelim; Lee, Eunsung; Oh, Sangwon; Jeong, Keunhong; Chemical communications (Cambridge, England) 61 (2025) 11061–11064; doi:10.1039/d5cc00544b

data_7134730
_publ_section_title
;
 Parahydrogen-induced hyperpolarization of a Zn(II) complex using NMR
 signal amplification by reversible exchange (SABRE).
;
_journal_issue                   59
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11061
_journal_page_last               11064
_journal_paper_doi               10.1039/d5cc00544b
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         '6(C18 H18 Cl N4 Zn)'
_chemical_formula_sum            'C108 H108 Cl6 N24 Zn6'
_chemical_formula_weight         2347.10
_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
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2fc3db
_audit_creation_date             2023-02-21
_audit_creation_method
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Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-02-27 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                97.02(3)
_cell_angle_beta                 106.20(3)
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_cell_formula_units_Z            2
_cell_length_a                   15.458(3)
_cell_length_b                   19.827(4)
_cell_length_c                   22.137(4)
_cell_measurement_reflns_used    61057
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.400
_cell_measurement_theta_min      0.974
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_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
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_diffrn_reflns_limit_l_min       -31
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_diffrn_reflns_theta_max         30.400
_diffrn_reflns_theta_min         0.974
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       block
_exptl_crystal_F_000             2412
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0940P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21142
_reflns_number_total             34700
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc00544b2.cif
_cod_data_source_block           p-1
_cod_depositor_comments          'Adding full bibliography for 7134730.cif.'
_cod_original_cell_volume        6315(2)
_cod_database_code               7134730
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01S(H01A,H01C), C027(H02A,H02B), C02F(H02E,H02F), C02G(H02K,H02M), C02I(H02G,
 H02I), C02O(H02C,H02D), C032(H03A,H03B), C03A(H03P,H03Q), C03B(H03C,H03D),
 C03G(H03G,H03H), C03I(H03,H), C03K(H03S,H03T), C03N(H03K,H03N), C03S(H1,HA),
 C03U(H03I,H03J), C044(H04J,H04K), C049(H04G,H04I), C04F(H04C,H04F)
2.b Aromatic/amide H refined with riding coordinates:
 C01B(H01B), C01E(H01E), C01F(H01F), C01H(H01H), C01I(H01I), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01Q(H01Q), C01T(H01T), C01U(H01U),
 C01W(H01W), C01X(H01X), C020(H020), C021(H021), C022(H022), C023(H023),
 C024(H024), C025(H025), C028(H028), C029(H029), C02A(H02J), C02E(H02N),
 C02H(H02H), C02K(H02O), C02L(H02L), C02N(H02P), C02P(H02Q), C02Q(H02S),
 C02R(H02R), C02T(H02T), C02U(H02U), C02V(H02V), C02W(H02W), C02Y(H02Y),
 C030(H030), C031(H031), C033(H033), C034(H034), C035(H035), C036(H036),
 C037(H037), C038(H038), C03C(H03R), C03E(H03E), C03F(H03F), C03H(H03Y),
 C03L(H03L), C03M(H03M), C03O(H03O), C03P(H03U), C03Q(H03V), C03T(H2),
 C03V(H03X), C03W(H03W), C03Y(H3), C03Z(H03Z), C040(H040), C041(H041),
 C042(H042), C043(H043), C045(H045), C046(H046), C047(H047), C048(H048),
 C04A(H04A), C04B(H04B), C04C(H04L), C04D(H04D), C04E(H04E), C04H(H04H)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              58688
_shelx_hkl_checksum              74045
_shelx_fab_checksum              16446
_olex2_submission_special_instructions 'No special instructions were received'