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_1569608
_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         'C86 H118 Al2 N6 Y2'
_chemical_formula_sum            'C86 H118 Al2 N6 Y2'
_chemical_formula_weight         1467.64
_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     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                117.778(5)
_cell_angle_beta                 93.671(6)
_cell_angle_gamma                98.197(6)
_cell_formula_units_Z            2
_cell_length_a                   13.575(5)
_cell_length_b                   18.655(7)
_cell_length_c                   19.146(8)
_cell_measurement_reflns_used    4190
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.40
_cell_measurement_theta_min      2.43
_cell_volume                     4199(3)
_computing_cell_refinement       'SAINT v6.02A (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.02A (Bruker, 2001)'
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0445
_diffrn_reflns_av_unetI/netI     0.1409
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17561
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         1.216
_exptl_absorpt_coefficient_mu    1.440
_exptl_absorpt_correction_T_max  0.8935
_exptl_absorpt_correction_T_min  0.8461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         14597
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0603P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6809
_reflns_number_total             14597
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc03483f2.cif
_cod_data_source_block           a20504c
_cod_depositor_comments
'Adding full bibliography for 1569608--1569615.cif.'
_cod_database_code               1569608
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.931
_shelx_estimated_absorpt_t_min   0.802
_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, All N(H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H) groups
2. Restrained distances
 H6C-H6B
 1.6 with sigma of 0.02
 H6B-H6A
 1.6 with sigma of 0.02
 H6C-H6A
 1.6 with sigma of 0.02
 C6-H6A = C6-H6C = C6-H6B
 0.98 with sigma of 0.02
 C8-H8A = C8-H8C = C8-H8B
 0.98 with sigma of 0.02
 C3-H3C = C3-H3A = C3-H3B
 0.98 with sigma of 0.02
 C5-H5A = C5-H5C = C5-H5B
 0.98 with sigma of 0.02
 H6C-H8A = H8A-H8C
 1.6 with sigma of 0.02
 H8C-H8B
 1.6 with sigma of 0.02
 H8A-H8B
 1.6 with sigma of 0.02
 H3B-H3C
 1.6 with sigma of 0.02
 H3C-H3A
 1.6 with sigma of 0.02
 H3B-H3A
 1.6 with sigma of 0.02
 H5B-H5A
 1.6 with sigma of 0.02
 H5A-H5C
 1.6 with sigma of 0.02
 H5C-H5B
 1.6 with sigma of 0.02
 C1-H1B = C1-H1A = C1-H1C
 0.98 with sigma of 0.02
 H1A-H1B
 1.6 with sigma of 0.02
 H1B-H1C
 1.6 with sigma of 0.02
 H1A-H1C
 1.6 with sigma of 0.02
 C2-H2
 0.98 with sigma of 0.02
 C2-H5A \\sim C2-H5B \\sim C2-H5C
 with sigma of 0.02
 C2-H6A \\sim C2-H6B \\sim C2-H6C
 with sigma of 0.02
 C2-H8A \\sim C2-H8B \\sim C2-H8C
 with sigma of 0.02
 C2-H1A \\sim C2-H1B \\sim C2-H1C
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C25) = Uanis(C26)
Uanis(C61) = Uanis(C62)
Uanis(C62) = Uanis(C70)
Uanis(C63) = Uanis(C64)
Uanis(C82) = Uanis(C83)
Uanis(C83) = Uanis(C84)
Uanis(C81) = Uanis(C86)
Uanis(C81) = Uanis(C82)
Uanis(C80) = Uanis(C81)
4.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C28(H28), C31(H31), C55(H55), C58(H58), C67(H67), C70(H70)
4.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C41(H41A,H41B), C73(H73A,H73B), C80(H80A,H80B)
4.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C24(H24), C25(H25), C26(H26), C36(H36),
 C37(H37), C38(H38), C39(H39), C40(H40), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C51(H51), C52(H52), C53(H53), C63(H63), C64(H64), C65(H65),
 C75(H75), C76(H76), C77(H77), C78(H78), C79(H79), C82(H82), C83(H83), C84(H84),
  C85(H85), C86(H86)
4.d Fitted hexagon refined as free rotating group:
 C81(C82,C83,C84,C85,C86)
4.e Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C)
;
_olex2_submission_special_instructions 'No special instructions were received'