Bimetallic Ru-Ir/Rh complexes for catalytic allyl alcohol reduction to propylene.
Kawaji, Kanade; Tsujiwaki, Mina; Kiso, Ayaka; Kitajo, Yukina; Kitamura, Manami; Nishimura, Minako; Horikawa, Junya; Ikushuma, Haruto; Takemoto, Shin; Matsuzaka, Hiroyuki; Chemical communications (Cambridge, England) 60 (2024) 9424–9427; doi:10.1039/d4cc01711k

data_7133461
_publ_section_title
;
 Bimetallic Ru-Ir/Rh complexes for catalytic allyl alcohol reduction to
 propylene.
;
_journal_issue                   70
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9424
_journal_page_last               9427
_journal_paper_doi               10.1039/d4cc01711k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C50 H53 B2 F8 Fe Ir N4 P2'
_chemical_formula_weight         1193.57
_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   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-07-03 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                99.672(7)
_cell_angle_beta                 102.510(7)
_cell_angle_gamma                106.984(7)
_cell_formula_units_Z            2
_cell_length_a                   10.3466(5)
_cell_length_b                   13.4938(6)
_cell_length_c                   19.4429(8)
_cell_measurement_reflns_used    21779
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      3.06
_cell_volume                     2455.5(3)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23696
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.402
_diffrn_reflns_theta_min         3.058
_exptl_absorpt_coefficient_mu    3.138
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.133
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         11124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0282P)^2^+1.1094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10074
_reflns_number_total             11124
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc01711k2.cif
_cod_data_source_block           shelxl_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7133459--7133461.cif.'
_cod_original_cell_volume        2455.5(2)
_cod_database_code               7133461
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.367
_shelx_estimated_absorpt_t_max   0.912
_shelx_res_checksum              44735
_shelx_hkl_checksum              13173