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_1569611
_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         'C91 H120 Al2 N6 S Y2'
_chemical_formula_sum            'C91 H120 Al2 N6 S Y2'
_chemical_formula_weight         1561.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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                90
_cell_angle_beta                 106.485(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.210(3)
_cell_length_b                   22.124(3)
_cell_length_c                   26.122(4)
_cell_measurement_reflns_used    8177
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.57
_cell_measurement_theta_min      2.18
_cell_volume                     10091(3)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.1031
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            49629
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.486
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3312
_refine_diff_density_max         0.955
_refine_diff_density_min         -1.844
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     962
_refine_ls_number_reflns         17844
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0634
_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^)+(0.0981P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1792
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8800
_reflns_number_total             17844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc03483f2.cif
_cod_data_source_block           a60308a
_cod_depositor_comments
'Adding full bibliography for 1569608--1569615.cif.'
_cod_database_code               1569611
_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 H(H,H,H) groups, All C(H,H,H) groups
2. Restrained distances
 H7A-H7B = H7B-H7C = H7C-H7A
 1.57 with sigma of 0.02
 C7-H7A = C7-H7B = C7-H7C
 0.96 with sigma of 0.02
 H5C-H5B = H5B-H5A = H5A-H5C
 1.57 with sigma of 0.02
 C5-H5C = C5-H5B = C5-H5A
 0.96 with sigma of 0.02
 H4A-H4B = H4B-H4C = H4C-H4A
 1.57 with sigma of 0.02
 C4-H4A = C4-H4B = C4-H4C
 0.96 with sigma of 0.02
 H2A-H2C = H2C-H2B = H2B-H2A
 1.57 with sigma of 0.02
 C2-H2A = C2-H2C = C2-H2B
 0.96 with sigma of 0.02
 C1-H1
 0.96 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Y1) = Uanis(S1) = Uanis(Y2) = Uanis(S1)
Uanis(C23) = Uanis(C24)
Uanis(C83) = Uanis(C84)
4.a Ternary CH refined with riding coordinates:
 C35(H35), C38(H38), C47(H47), C50(H50), C74(H74), C77(H77), C86(H86), C89(H89)
4.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C22(H22A,H22B), C54(H54A,H54B), C61(H61A,H61B)
4.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C31(H31),
  C32(H32), C33(H33), C43(H43), C44(H44), C45(H45), C56(H56), C57(H57),
 C58(H58), C59(H59), C60(H60), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67),
  C70(H70), C71(H71), C72(H72), C82(H82), C83(H83), C84(H84)
4.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C75(H75A,H75B,H75C), C76(H76A,
 H76B,H76C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C87(H87A,H87B,H87C),
 C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C)
;
_olex2_submission_special_instructions 'No special instructions were received'