Stimulus-responsive metallocenes: a photo/thermal switch enabled by the perfluorinated Cp* ligand
Sievers, Robin; Hartmann, Nick; Riemann, Paulin S.; Streit, Tim-Niclas; Malischewski, Moritz; Chemical Science 16 (2025) 11949–11953; doi:10.1039/D5SC02784E

data_1574730
_publ_section_title
;
 Stimulus-responsive metallocenes: a photo/thermal switch enabled by the
 perfluorinated Cp* ligand
;
_journal_issue                   26
_journal_name_full               'Chemical Science'
_journal_page_first              11949
_journal_page_last               11953
_journal_paper_doi               10.1039/D5SC02784E
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C15 H5 F15 Ru'
_chemical_formula_sum            'C15 H5 F15 Ru'
_chemical_formula_weight         571.26
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-13
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-04-03 deposited with the CCDC.	2025-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.01(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3204(3)
_cell_length_b                   15.6095(7)
_cell_length_c                   14.6724(7)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.78
_cell_volume                     1676.58(13)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS V6.2.18/2023-03-24 and APEX4 2022.1-1'
_computing_data_reduction        'SAINT V8.40B'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.15
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14655
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.528
_diffrn_reflns_theta_min         1.305
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.00
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.263
_exptl_crystal_description       needle
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.532
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.092
_refine_diff_density_max         1.355
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.228
_refine_ls_extinction_coef       0.0046(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5034
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0766P)^2^+17.3717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.2176
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4007
_reflns_number_total             5034
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02784e2.cif
_cod_data_source_block           ruthenocene
_cod_depositor_comments
'Adding full bibliography for 1574729--1574731.cif.'
_cod_database_code               1574730
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.906
_shelx_estimated_absorpt_t_min   0.594
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 700'
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 2.02658
 0.34732 -1.52123 0.14733
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(F8) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C10)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F12) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F4)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
4. Others
 Sof(Ru2)=1-FVAR(1)
 Sof(Ru1)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C2(H2), C1(H1), C3(H3)
;
_shelx_res_checksum              86173
_olex2_submission_special_instructions 'No special instructions were received'