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_7709067
_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         'C25 H26 Fe O9 P Pt Re'
_chemical_formula_sum            'C25 H26 Fe O9 P Pt Re'
_chemical_formula_weight         938.57
_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      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     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                84.4370(10)
_cell_angle_beta                 83.0240(10)
_cell_angle_gamma                74.7760(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4887(3)
_cell_length_b                   9.8037(3)
_cell_length_c                   16.3209(5)
_cell_measurement_reflns_used    4918
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.784
_cell_measurement_theta_min      2.424
_cell_volume                     1450.76(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker PHOTON 2'
_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 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0704
_diffrn_reflns_av_unetI/netI     0.0746
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18439
_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         28.339
_diffrn_reflns_theta_min         1.260
_exptl_absorpt_coefficient_mu    9.567
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3876
_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    2.149
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             884
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane and hexane:diethyl ether mixture'
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.343
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       0.0034(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         7237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0502P)^2^+0.4853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1130
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5448
_reflns_number_total             7237
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03750a2.cif
_cod_data_source_block           Chud-2_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7709067--7709068.cif.
;
_cod_database_code               7709067
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.122
_shelx_estimated_absorpt_t_max   0.598
_shelx_res_checksum              73336
_shelx_hkl_checksum              34574