Half-sandwich η<sup>5</sup>-pyrrolyl rhodium(I) complexes with alkene coordination: synthesis and reactivity exploration.
Yan, Jiayu; Sun, Jian; Zhou, Shuangliu; Dalton transactions (Cambridge, England : 2003) 55 (2026) 3682–3686; doi:10.1039/d6dt00024j

data_7720086
_publ_section_title
;
 Half-sandwich &#x3b7;<sup>5</sup>-pyrrolyl rhodium(I) complexes with
 alkene coordination: synthesis and reactivity exploration.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3682
_journal_page_last               3686
_journal_paper_doi               10.1039/d6dt00024j
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C28 H40 N2 Rh2'
_chemical_formula_sum            'C28 H40 N2 Rh2'
_chemical_formula_weight         610.44
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2025-12-13
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2026-02-05 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                105.459(3)
_cell_angle_beta                 100.372(3)
_cell_angle_gamma                97.726(3)
_cell_formula_units_Z            4
_cell_length_a                   10.0313(8)
_cell_length_b                   13.8812(13)
_cell_length_c                   20.2598(19)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.309
_cell_measurement_theta_min      2.598
_cell_volume                     2624.6(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1457
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            136505
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.644
_diffrn_reflns_theta_min         2.567
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1162 before and 0.0751 after correction. The Ratio of minimum to maximum transmission is 0.7512. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellowish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.334
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         12144
_refine_ls_number_restraints     394
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+26.0340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.2058
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7307
_reflns_number_total             12144
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00024j2.cif
_cod_data_source_block           1-dimer
_cod_depositor_comments
'Adding full bibliography for 7720079--7720086.cif.'
_cod_database_code               7720086
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.862
_shelx_estimated_absorpt_t_min   0.822
_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. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C38) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C24) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C45) \\sim Ueq, Uanis(C44) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C52) \\sim Ueq, Uanis(C51) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C42) \\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C37) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
4.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C11(H11), C12(H12), C21(H21), C22(H22),
 C25(H25), C26(H26), C30(H30), C31(H31), C35(H35), C36(H36), C39(H39), C40(H40),
  C49(H49), C50(H50), C53(H53), C54(H54)
4.b Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C10(H10a,H10b), C13(H13a,H13b), C14(H14a,H14b), C23(H23a,H23b),
 C24(H24a,H24b), C27(H27a,H27b), C28(H28a,H28b), C37(H37a,H37b), C38(H38a,H38b),
  C41(H41a,H41b), C42(H42a,H42b), C51(H51a,H51b), C52(H52a,H52b), C55(H55a,
 H55b), C56(H56a,H56b)
4.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C44(H44), C45(H45)
4.d Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C19(H19a,H19b,H19c), C20(H20a,H20b,H20c),
 C33(H33a,H33b,H33c), C34(H34a,H34b,H34c), C47(H47a,H47b,H47c), C48(H48a,H48b,
 H48c)
;
_shelx_res_checksum              35990
_shelx_hkl_checksum              85613
_olex2_submission_original_sample_id mo_20230626p_0m
_olex2_submission_special_instructions 'No special instructions were received'