A rare isocyanide derived from an unprecedented neutral yttrium(ii) bis(amide) complex.
Jena, Rashmi; Benner, Florian; Delano, 4th, Francis; Holmes, Daniel; McCracken, John; Demir, Selvan; Odom, Aaron L.; Chemical science 14 (2023) 4257–4264; doi:10.1039/d3sc00171g

data_1568683
_publ_section_title
;
 A rare isocyanide derived from an unprecedented neutral yttrium(ii)
 bis(amide) complex.
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              4257
_journal_page_last               4264
_journal_paper_doi               10.1039/d3sc00171g
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C73 H100 N3 Y'
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2022-09-15 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;
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_cell_length_c                   17.1150(2)
_cell_measurement_temperature    100(2)
_cell_volume                     6509.78(13)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.935
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.935
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.267
_diffrn_reflns_theta_min         3.101
_exptl_absorpt_coefficient_mu    1.564
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_F_000             2392
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.551
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         12920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+5.9830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
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_reflns_number_gt                11192
_reflns_number_total             12920
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc00171g2.cif
_cod_data_source_block           rj4_74_fast
_cod_depositor_comments
'Adding full bibliography for 1568682--1568684.cif.'
_cod_original_cell_volume        6509.79(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1568683
_shelxl_version_number           2013-3
_shelx_res_checksum              57523