Synthesis of a diferrocenylvinylidene complex by migration of a ferrocenyl substituent.
Korb, Marcus; Moggach, Stephen A.; Low, Paul J.; Chemical communications (Cambridge, England) 57 (2021) 4251–4254; doi:10.1039/d1cc00605c

data_7128067
_publ_section_title
;
 Synthesis of a diferrocenylvinylidene complex by migration of a
 ferrocenyl substituent.
;
_journal_issue                   35
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4251
_journal_page_last               4254
_journal_paper_doi               10.1039/d1cc00605c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety
'C92 H80 Fe2 P4 Ru2, 2(C32 H12 B F24), 2(C H Cl3)'
_chemical_formula_sum            'C158 H106 B2 Cl6 F48 Fe2 P4 Ru2'
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-17 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                115.156(3)
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      169.9(2)
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_diffrn_measured_fraction_theta_full 0.992
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_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
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_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 0.992
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_diffrn_reflns_theta_full        25.499
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         3.269
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'green brown'
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       block
_exptl_crystal_F_000             1798
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.067
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1178
_refine_ls_number_reflns         14378
_refine_ls_number_restraints     1375
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0590P)^2^+2.0019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1283
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10712
_reflns_number_total             14378
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc00605c2.cif
_cod_data_source_block           MK-W-132B-F2-170
_cod_depositor_comments
'Adding full bibliography for 7128064--7128069.cif.'
_cod_original_cell_volume        3892.9(2)
_cod_database_code               7128067
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_full_min 0.964
_oxdiff_exptl_absorpt_empirical_full_max 1.045
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_shelx_res_checksum              37526
_shelx_hkl_checksum              84258
_shelx_fab_checksum              79764