Trinuclear ReFePt clusters with a μ<sub>3</sub>-phenylvinylidene ligand: synthetic approaches, rearrangement of vinylidene, and redox-induced transformations.
Verpekin, Victor V.; Chudin, Oleg S.; Vasiliev, Alexander D.; Kondrasenko, Alexander A.; Shor, Aleksey M.; Burmakina, Galina V.; Zimonin, Dmitry V.; Maksimov, Nikolai G.; Rubaylo, Anatoly I.; Dalton transactions (Cambridge, England : 2003) 51 (2021) 324–339; doi:10.1039/d1dt03750a

data_7709068
_publ_section_title
;
 Trinuclear ReFePt clusters with a \m<sub>3</sub>-phenylvinylidene ligand:
 synthetic approaches, rearrangement of vinylidene, and redox-induced
 transformations.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              324
_journal_page_last               339
_journal_paper_doi               10.1039/d1dt03750a
_journal_volume                  51
_journal_year                    2021
_chemical_formula_moiety         'C30 H41 Fe O11 P2 Pt Re'
_chemical_formula_sum            'C30 H41 Fe O11 P2 Pt Re'
_chemical_formula_weight         1076.71
_chemical_name_systematic
'(1,1,2,2,2,3-hexacarbonyl)-(1-?5-cyclopentadienyl)-?3-[1,2-?1,?1,3-?2-(phenyl)ethenylidene]-(tri-ethyl phosphite-3\kP)--rhenium--iron--platinum(Fe--Re, Fe--Pt)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-07-01 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.6490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7530(3)
_cell_length_b                   20.1543(5)
_cell_length_c                   16.4212(4)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.453
_cell_measurement_theta_min      2.508
_cell_volume                     3726.68(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker PHOTON II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL (Sheldrick 2015)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker PHOTON II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52871
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         1.642
_exptl_absorpt_coefficient_mu    7.507
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.3967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_description       shapeless
_exptl_crystal_F_000             2072
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane and hexane:diethyl ether mixture'
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.282
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         10885
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+5.7769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1137
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7828
_reflns_number_total             10885
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03750a2.cif
_cod_data_source_block           Chud4_a
_cod_depositor_comments
'Adding full bibliography for 7709067--7709068.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709068
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.071
_shelx_estimated_absorpt_t_max   0.753
_shelx_res_checksum              75238
_shelx_hkl_checksum              14332