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_7720080
_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         '2(C14 H20 Cu0.5 N Rh), C F3 O3 S'
_chemical_formula_sum            'C29 H40 Cu F3 N2 O3 Rh2 S'
_chemical_formula_weight         823.05
_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
;
2025-12-30 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                88.53(2)
_cell_angle_beta                 65.778(15)
_cell_angle_gamma                69.592(16)
_cell_formula_units_Z            2
_cell_length_a                   11.629(5)
_cell_length_b                   12.484(7)
_cell_length_c                   12.696(6)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      3.17
_cell_volume                     1560.5(14)
_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_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            67325
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.603
_diffrn_reflns_theta_min         3.036
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.838
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1258 before and 0.0912 after correction.
The Ratio of minimum to maximum transmission is 0.5490.
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    1.752
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_recrystallization_method 'from the saturated PhF/hexane solution'
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.59
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7172
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0362P)^2^+3.5751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1157
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5151
_reflns_number_total             7172
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00024j2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7720079--7720086.cif.'
_cod_original_cell_volume        1560.4(13)
_cod_database_code               7720080
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.671
_shelx_estimated_absorpt_t_min   0.378
_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. Restrained distances
 C29-S1 \\sim C29A-S1A
 with sigma of 0.02
 O2-O3 \\sim O2A-O3A
 with sigma of 0.04
 F2-F3 \\sim F2A-F3A
 with sigma of 0.04
 F3-S1 \\sim F3A-S1A
 with sigma of 0.04
 O1-O3 \\sim O1A-O3A
 with sigma of 0.04
 O1-S1 \\sim O1A-S1A
 with sigma of 0.02
 O2-S1 \\sim O2A-S1A
 with sigma of 0.02
 O3-S1 \\sim O3A-S1A
 with sigma of 0.02
 F2-S1 \\sim F2A-S1A
 with sigma of 0.04
 C29-F1 \\sim C29A-F1A
 with sigma of 0.04
 O1-O2 \\sim O1A-O2A
 with sigma of 0.04
 C29-F2 \\sim C29A-F2A
 with sigma of 0.04
 C29-F3 \\sim C29A-F3A
 with sigma of 0.04
 C29-O1 \\sim C29A-O1A
 with sigma of 0.04
 C29-O2 \\sim C29A-O2A
 with sigma of 0.04
 C29-O3 \\sim C29A-O3A
 with sigma of 0.04
 F1-F2 \\sim F1A-F2A
 with sigma of 0.04
 F1-F3 \\sim F1A-F3A
 with sigma of 0.04
 F1-S1 \\sim F1A-S1A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C29A \\sim F1A \\sim F2A \\sim F3A \\sim O1A \\sim O2A \\sim O3A \\sim S1A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C29 \\sim F1 \\sim F2 \\sim F3 \\sim O1 \\sim O2 \\sim O3 \\sim S1: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C29A, F1A, F2A, F3A, O1A, O2A, O3A, S1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29, F1, F2, F3, O1, O2, O3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C29A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(S1A)=1-
 FVAR(1)
 Sof(C29)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(S1)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C11(H11), C12(H12), C16(H16), C17(H17),
 C21(H21), C22(H22), C25(H25), C26(H26)
6.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)
6.c Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C6(H6a,H6c,H6b), C19(H19a,H19b,H19c), C20(H20a,H20b,H20c)
;
_shelx_res_checksum              44798
_shelx_hkl_checksum              50448
_olex2_submission_original_sample_id mo_20251122a_0m
_olex2_submission_special_instructions 'No special instructions were received'