A binuclear guanidinate yttrium carbyne complex: unique reactivity toward unsaturated C-N, C-O and C-S bonds.
Jiang, Wen; Kong, Feng; Del Rosal, Iker; Li, Meng; Wang, Kai; Maron, Laurent; Zhang, Lixin; Chemical science 14 (2023) 9154–9160; doi:10.1039/d3sc03483f

data_1569615
_publ_section_title
;
 A binuclear guanidinate yttrium carbyne complex: unique reactivity toward
 unsaturated C-N, C-O and C-S bonds.
;
_journal_issue                   34
_journal_name_full               'Chemical science'
_journal_page_first              9154
_journal_page_last               9160
_journal_paper_doi               10.1039/d3sc03483f
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C97 H116 Al N8 Y2, C7 H8'
_chemical_formula_sum            'C104 H124 Al N8 Y2'
_chemical_formula_weight         1690.90
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-08-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-08-11 deposited with the CCDC.	2023-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                105.924(2)
_cell_angle_beta                 103.097(2)
_cell_angle_gamma                102.186(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1633(5)
_cell_length_b                   18.7824(6)
_cell_length_c                   22.3511(8)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.04
_cell_measurement_theta_min      3.34
_cell_volume                     4574.5(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173.01
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.2260
_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            145718
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        52.998
_diffrn_reflns_theta_max         52.998
_diffrn_reflns_theta_min         3.344
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.444
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.4827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_description       block
_exptl_crystal_F_000             1790
_refine_diff_density_max         0.579
_refine_diff_density_min         -1.698
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1067
_refine_ls_number_reflns         16178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0747P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1529
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10637
_reflns_number_total             16178
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc03483f2.cif
_cod_data_source_block           ga_200804c_a
_cod_depositor_comments
'Adding full bibliography for 1569608--1569615.cif.'
_cod_database_code               1569615
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C27(H27), C30(H30), C39(H39), C42(H42), C66(H66), C69(H69), C78(H78), C81(H81)
2.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C52(H52A,H52B), C84(H84A,H84B), C91(H91A,H91B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C35(H35), C36(H36),
  C37(H37), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C54(H54),
 C55(H55), C56(H56), C57(H57), C58(H58), C62(H62), C63(H63), C64(H64), C74(H74),
  C75(H75), C76(H76), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90),
 C92(H92), C93(H93), C94(H94), C95(H95), C96(H96), C100(H100), C101(H101),
 C102(H102), C103(H103), C104(H104)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C67(H67A,H67B,H67C), C68(H68A,
 H68B,H68C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C79(H79A,H79B,H79C),
 C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C98(H98A,H98B,
 H98C)
;
_olex2_submission_special_instructions 'No special instructions were received'