Redox flexibility in a germanium hydride manifold: hydrogen shuttling <i>via</i> oxidative addition and reductive elimination.
Caise, Alexa; Hicks, Jamie; Heilmann, Andreas; Aldridge, Simon; Chemical communications (Cambridge, England) 59 (2023) 7251–7254; doi:10.1039/d3cc01411h

data_7131655
_publ_section_title
;
 Redox flexibility in a germanium hydride manifold: hydrogen shuttling
 <i>via</i> oxidative addition and reductive elimination.
;
_journal_issue                   47
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7251
_journal_page_last               7254
_journal_paper_doi               10.1039/d3cc01411h
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C60 H108 Ge3 N6'
_chemical_formula_sum            'C60 H108 Ge3 N6'
_chemical_formula_weight         1131.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   mixed
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Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
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_audit_update_record
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2023-02-16 deposited with the CCDC.	2023-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector_area_resol_mean 10.5035
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0267
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_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
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_diffrn_reflns_limit_l_min       -36
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
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_diffrn_reflns_theta_max         76.686
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_diffrn_source                   'micro-focus sealed X-ray tube'
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;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+1.8235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                11645
_reflns_number_total             13268
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc01411h2.cif
_cod_data_source_block           compound-2
_cod_depositor_comments
'Adding full bibliography for 7131655--7131658.cif.'
_cod_database_code               7131655
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.843
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Ge(H) groups, All Ge(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C15(H15), C18(H18), C29(H29), C32(H32), C35(H35), C38(H38),
 C49(H49), C52(H52), C55(H55), C58(H58)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C27(H27A,H27B), C28(H28A,H28B), C47(H47A,H47B),
 C48(H48A,H48B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C23(H23), C24(H24), C25(H25), C43(H43), C44(H44),
 C45(H45)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,
 H20B,H20C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C),
 C59(H59A,H59B,H59C), C60(H60A,H60B,H60C)
;
_shelx_res_checksum              16790
_shelx_hkl_checksum              77240
_olex2_submission_special_instructions 'No special instructions were received'