Putting cyaphide in its place: determining the donor/acceptor properties of the κC-cyaphido ligand
Yang, Eric S.; Combey, Emma; Goicoechea, Jose M.; Chemical Science 14 (2023) 4627–4632; doi:10.1039/D3SC01126G

data_1568810
_publ_section_title
;
 Putting cyaphide in its place: determining the donor/acceptor properties
 of the \kC-cyaphido ligand
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              4627
_journal_page_last               4632
_journal_paper_doi               10.1039/D3SC01126G
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C32 H12 B F24, C38 H52 N4 Rh'
_chemical_formula_sum            'C70 H64 B F24 N4 Rh'
_chemical_formula_weight         1530.97
_chemical_name_systematic
;
 {[(NDipp)2(CMe)2(C5H3N)]Rh(CNtBu)}[BArF4]
;
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_audit_update_record
;
2023-02-17 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.441(2)
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_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
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_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
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_diffrn_ambient_temperature      150(2)
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
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_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       block
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.788
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         14755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0629P)^2^+3.0670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1117
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13757
_reflns_number_total             14755
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc01126g3.cif
_cod_data_source_block           EC052
_cod_depositor_comments
'Adding full bibliography for 1568803--1568814.cif.'
_cod_database_code               1568810
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.522
_shelx_estimated_absorpt_t_max   0.950
_shelx_res_checksum              12743
_shelx_hkl_checksum              50633