(η<sup>8</sup>-Cyclooctatetraene)(η<sup>5</sup>-fluorenyl)titanium: a processable molecular spin qubit with optimized control of the molecule-substrate interface.
Wisbeck, Sarita; Sorrentino, Andrea Luigi; Santana, Francielli S.; de Camargo, Luana C.; Ribeiro, Ronny R.; Salvadori, Enrico; Chiesa, Mario; Giaconi, Niccolò; Caneschi, Andrea; Mannini, Matteo; Poggini, Lorenzo; Briganti, Matteo; Serrano, Giulia; Soares, Jaísa F; Sessoli, Roberta; Chemical science 15 (2024) 14390–14398; doi:10.1039/d4sc03290j

data_1572789
_publ_section_title
;
 (&#x3b7;<sup>8</sup>-Cyclooctatetraene)(&#x3b7;<sup>5</sup>-fluorenyl)titanium:
 a processable molecular spin qubit with optimized control of the
 molecule-substrate interface.
;
_journal_issue                   35
_journal_name_full               'Chemical science'
_journal_page_first              14390
_journal_page_last               14398
_journal_paper_doi               10.1039/d4sc03290j
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C21 H17 Ti'
_chemical_formula_structural     '[TiC21H17]'
_chemical_formula_sum            'C21 H17 Ti'
_chemical_formula_weight         317.24
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-05-13 deposited with the CCDC.	2024-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3693(5)
_cell_length_b                   15.9237(8)
_cell_length_c                   11.3545(6)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.20
_cell_volume                     1513.22(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3 (2015)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'Diamond (H. Putz & K. Brandenburg, 2006, v. 4.6.4)'
_computing_publication_material
'SHELXL-2014/7 (Sheldrick, 2015) and WINGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33264
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.203
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.465
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0096(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0294
_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^)+(0.0276P)^2^+1.3633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0713
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1679
_reflns_number_total             1805
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc03290j14.cif
_cod_data_source_block           FluTicot_100K
_cod_database_code               1572789
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.880
_shelx_estimated_absorpt_t_max   0.928
_shelx_res_checksum              12485
_shelx_hkl_checksum              46043