Cerium(III) yldiide complexes with divergent CO reactivity.
Gremillion, Alexander J.; Kumar, Hemant; Del Rosal, Iker; Kelley, Steven P.; Maron, Laurent; Gessner, Viktoria H.; Walensky, Justin R.; Chemical communications (Cambridge, England) 61 (2025) 752–755; doi:10.1039/d4cc04562a

data_7134140
_publ_section_title
;
 Cerium(III) yldiide complexes with divergent CO reactivity.
;
_journal_issue                   4
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              752
_journal_page_last               755
_journal_paper_doi               10.1039/d4cc04562a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C46 H52 Ce O2 P S, 0.5(C7 H8)'
_chemical_formula_sum            'C49.5 H56 Ce O2 P S'
_chemical_formula_weight         886.09
_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   calc
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-02-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-06-12 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                98.6100(10)
_cell_angle_beta                 92.8490(10)
_cell_angle_gamma                113.2370(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2451(4)
_cell_length_b                   12.2641(5)
_cell_length_c                   18.6768(7)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.18
_cell_volume                     2116.69(14)
_computing_cell_refinement       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            55706
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.900
_diffrn_reflns_theta_min         1.839
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  0.6469
_exptl_absorpt_correction_T_min  0.5770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       fragment
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.537
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         10114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0015P)^2^+3.2242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8252
_reflns_number_total             10114
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc04562a3.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7134138--7134142.cif.'
_cod_original_cell_volume        2116.68(14)
_cod_original_formula_sum        'C49.50 H56 Ce O2 P S'
_cod_database_code               7134140
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.976
_shelx_estimated_absorpt_t_min   0.840
_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. Others
 Fixed Sof: C1S(0.5) H2S(0.5) H2SA(0.5) C3S(0.5) H3S(0.5) H4S(0.5) H4SA(0.5)
 H4SB(0.5) H4SC(0.5) C5S(0.5) H5S(0.5)
3.a Riding coordinates:
 C2S(H2S,H2SA), C3S(H3S), C4S(H4S), C4S(H4SA,H4SB,H4SC)
3.b Aromatic/amide H refined with riding coordinates:
 C5S(H5S), C23(H23), C24(H24), C26(H26), C27(H27), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C)
;
_shelx_res_checksum              7904
_olex2_submission_special_instructions 'No special instructions were received'