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_7128065
_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         'C32 H12 B F24, C53 H47 Fe2 P2 Ru, C H Cl3'
_chemical_formula_sum            'C86 H60 B Cl3 F24 Fe2 P2 Ru'
_chemical_formula_weight         1941.21
_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   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                90
_cell_angle_beta                 92.969(4)
_cell_angle_gamma                90
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_cell_length_c                   24.3673(14)
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_cell_volume                     7977.9(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
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_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXs-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      114.95(10)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1155
_diffrn_reflns_av_unetI/netI     0.1665
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44170
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.173
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.871
_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            yellow-brown
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_description       rod
_exptl_crystal_F_000             3896
_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.989
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1102
_refine_ls_number_reflns         14006
_refine_ls_number_restraints     1183
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1695
_refine_ls_R_factor_gt           0.0832
_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^)+(0.0914P)^2^+11.3692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.2202
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7611
_reflns_number_total             14006
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc00605c2.cif
_cod_data_source_block           MK-W-118-F2
_cod_depositor_comments
'Adding full bibliography for 7128064--7128069.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7128065
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_full_min 0.877
_oxdiff_exptl_absorpt_empirical_full_max 1.124
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_shelx_res_checksum              57275
_shelx_hkl_checksum              7973