#------------------------------------------------------------------------------
#$Date: 2024-10-04 11:53:43 +0200 (Fri 04 de Oct de 2024) $
#$Revision: 295047 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/27/1572788.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1572788
loop_
_publ_author_name
'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'
_publ_section_title
;
 (η⁸-Cyclooctatetraene)(η⁵-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                   8.5539(5)
_cell_length_b                   15.9444(10)
_cell_length_c                   11.4097(6)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.55
_cell_volume                     1556.13(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3 (2015)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 2012)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      296(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       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            59572
_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         27.541
_diffrn_reflns_theta_min         2.976
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7010
_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    1.354
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1856
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0390
_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/[σ²(Fo²)+(0.0412P)²+0.9777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1008
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1576
_reflns_number_total             1856
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03290j14.cif
_cod_data_source_block           FluTicot_300K
_cod_database_code               1572788
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.846
_shelx_estimated_absorpt_t_max   0.946
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.36599(5) 0.250000 0.47154(4) 0.03554(16) Uani 1 2 d S T P . .
C1 C 0.0954(3) 0.250000 0.5030(2) 0.0448(6) Uani 1 2 d S T P . .
C2 C 0.1535(2) 0.32197(13) 0.56238(17) 0.0414(4) Uani 1 1 d . . . . .
C3 C 0.1325(3) 0.40941(16) 0.5433(2) 0.0574(6) Uani 1 1 d D . . . .
C4 C 0.2068(3) 0.46474(16) 0.6147(3) 0.0696(7) Uani 1 1 d D . . . .
C5 C 0.3061(3) 0.43835(17) 0.7049(2) 0.0670(7) Uani 1 1 d . . . . .
C6 C 0.3325(3) 0.35575(16) 0.72488(19) 0.0522(5) Uani 1 1 d . . . . .
C7 C 0.2558(2) 0.29514(12) 0.65447(15) 0.0384(4) Uani 1 1 d . . . . .
C8 C 0.3607(5) 0.250000 0.2723(3) 0.117(3) Uani 1 2 d DS T P . .
C9 C 0.4010(5) 0.1704(3) 0.3081(4) 0.1166(19) Uani 1 1 d D . . . .
C10 C 0.4970(6) 0.1384(2) 0.3935(6) 0.1135(18) Uani 1 1 d D . . . .
C11 C 0.5904(5) 0.1719(3) 0.4778(4) 0.1081(17) Uani 1 1 d D . . . .
C12 C 0.6278(5) 0.250000 0.5118(4) 0.102(2) Uani 1 2 d DS T P . .
H1 H 0.026(4) 0.250000 0.444(3) 0.067(10) Uiso 1 2 d S . P . .
H3 H 0.069(3) 0.4259(16) 0.4842(18) 0.066(7) Uiso 1 1 d D . . . .
H4 H 0.195(4) 0.5202(12) 0.595(3) 0.087(9) Uiso 1 1 d D . . . .
H5 H 0.363(3) 0.4806(19) 0.745(3) 0.086(9) Uiso 1 1 d . . . . .
H6 H 0.403(3) 0.3375(16) 0.781(2) 0.063(7) Uiso 1 1 d . . . . .
H8 H 0.278(4) 0.250000 0.223(4) 0.120(18) Uiso 1 2 d DS . P . .
H9 H 0.331(4) 0.1359(16) 0.281(3) 0.139(15) Uiso 1 1 d D . . . .
H10 H 0.490(5) 0.0849(14) 0.412(4) 0.141(15) Uiso 1 1 d D . . . .
H11 H 0.620(5) 0.1352(17) 0.533(3) 0.146(17) Uiso 1 1 d D . . . .
H12 H 0.682(5) 0.250000 0.582(3) 0.117(17) Uiso 1 2 d DS . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 Ti1 C9 35.24(18) . 7_565 ?
C8 Ti1 C9 35.24(18) . . ?
C9 Ti1 C9 67.8(3) 7_565 . ?
C8 Ti1 C10 67.67(18) . 7_565 ?
C9 Ti1 C10 35.04(19) 7_565 7_565 ?
C9 Ti1 C10 92.9(2) . 7_565 ?
C8 Ti1 C10 67.67(18) . . ?
C9 Ti1 C10 92.9(2) 7_565 . ?
C9 Ti1 C10 35.04(19) . . ?
C10 Ti1 C10 102.40(17) 7_565 . ?
C8 Ti1 C12 102.74(16) . . ?
C9 Ti1 C12 92.05(15) 7_565 . ?
C9 Ti1 C12 92.05(15) . . ?
C10 Ti1 C12 66.28(18) 7_565 . ?
C10 Ti1 C12 66.28(18) . . ?
C8 Ti1 C11 92.74(15) . . ?
C9 Ti1 C11 102.63(11) 7_565 . ?
C9 Ti1 C11 67.1(2) . . ?
C10 Ti1 C11 91.4(2) 7_565 . ?
C10 Ti1 C11 34.59(19) . . ?
C12 Ti1 C11 34.15(17) . . ?
C8 Ti1 C11 92.74(15) . 7_565 ?
C9 Ti1 C11 67.1(2) 7_565 7_565 ?
C9 Ti1 C11 102.63(11) . 7_565 ?
C10 Ti1 C11 34.59(19) 7_565 7_565 ?
C10 Ti1 C11 91.4(2) . 7_565 ?
C12 Ti1 C11 34.15(17) . 7_565 ?
C11 Ti1 C11 65.9(3) . 7_565 ?
C8 Ti1 C1 97.68(14) . . ?
C9 Ti1 C1 104.82(12) 7_565 . ?
C9 Ti1 C1 104.82(12) . . ?
C10 Ti1 C1 122.99(14) 7_565 . ?
C10 Ti1 C1 122.99(14) . . ?
C12 Ti1 C1 159.58(13) . . ?
C11 Ti1 C1 145.46(13) . . ?
C11 Ti1 C1 145.46(13) 7_565 . ?
C8 Ti1 C2 114.78(11) . 7_565 ?
C9 Ti1 C2 136.42(14) 7_565 7_565 ?
C9 Ti1 C2 100.84(11) . 7_565 ?
C10 Ti1 C2 156.59(12) 7_565 7_565 ?
C10 Ti1 C2 99.69(10) . 7_565 ?
C12 Ti1 C2 131.21(9) . 7_565 ?
C11 Ti1 C2 111.31(12) . 7_565 ?
C11 Ti1 C2 152.46(12) 7_565 7_565 ?
C1 Ti1 C2 34.99(6) . 7_565 ?
C8 Ti1 C2 114.78(11) . . ?
C9 Ti1 C2 100.84(11) 7_565 . ?
C9 Ti1 C2 136.42(14) . . ?
C10 Ti1 C2 99.69(10) 7_565 . ?
C10 Ti1 C2 156.59(12) . . ?
C12 Ti1 C2 131.21(9) . . ?
C11 Ti1 C2 152.46(12) . . ?
C11 Ti1 C2 111.31(12) 7_565 . ?
C1 Ti1 C2 34.99(6) . . ?
C2 Ti1 C2 57.48(10) 7_565 . ?
C8 Ti1 C7 149.49(11) . 7_565 ?
C9 Ti1 C7 158.67(11) 7_565 7_565 ?
C9 Ti1 C7 126.65(14) . 7_565 ?
C10 Ti1 C7 139.92(16) 7_565 7_565 ?
C10 Ti1 C7 107.32(13) . 7_565 ?
C12 Ti1 C7 102.10(11) . 7_565 ?
C11 Ti1 C7 97.98(9) . 7_565 ?
C11 Ti1 C7 117.71(13) 7_565 7_565 ?
C1 Ti1 C7 58.59(8) . 7_565 ?
C2 Ti1 C7 34.84(6) 7_565 7_565 ?
C2 Ti1 C7 57.83(6) . 7_565 ?
C2 C1 C2 107.6(2) 7_565 . ?
C2 C1 Ti1 74.20(13) 7_565 . ?
C2 C1 Ti1 74.20(13) . . ?
C2 C1 H1 126.0(2) 7_565 . ?
C2 C1 H1 126.0(2) . . ?
Ti1 C1 H1 123(2) . . ?
C1 C2 C3 132.4(2) . . ?
C1 C2 C7 108.78(18) . . ?
C3 C2 C7 118.81(19) . . ?
C1 C2 Ti1 70.81(13) . . ?
C3 C2 Ti1 120.05(14) . . ?
C7 C2 Ti1 73.11(10) . . ?
C4 C3 C2 119.0(2) . . ?
C4 C3 H3 122.7(17) . . ?
C2 C3 H3 118.3(17) . . ?
C3 C4 C5 122.0(2) . . ?
C3 C4 H4 116(2) . . ?
C5 C4 H4 122(2) . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 H5 121.5(18) . . ?
C4 C5 H5 117.0(18) . . ?
C5 C6 C7 119.3(2) . . ?
C5 C6 H6 122.0(16) . . ?
C7 C6 H6 118.6(16) . . ?
C6 C7 C2 119.6(2) . . ?
C6 C7 C7 132.99(13) . 7_565 ?
C2 C7 C7 107.36(11) . 7_565 ?
C6 C7 Ti1 121.05(13) . . ?
C2 C7 Ti1 72.05(10) . . ?
C7 C7 Ti1 72.55(5) 7_565 . ?
C9 C8 C9 134.3(5) 7_565 . ?
C9 C8 Ti1 72.5(2) 7_565 . ?
C9 C8 Ti1 72.5(2) . . ?
C9 C8 H8 112.4(4) 7_565 . ?
C9 C8 H8 112.4(4) . . ?
Ti1 C8 H8 130(3) . . ?
C10 C9 C8 134.6(4) . . ?
C10 C9 Ti1 72.78(19) . . ?
C8 C9 Ti1 72.3(2) . . ?
C10 C9 H9 116(2) . . ?
C8 C9 H9 108(2) . . ?
Ti1 C9 H9 124(3) . . ?
C11 C10 C9 135.0(4) . . ?
C11 C10 Ti1 72.9(2) . . ?
C9 C10 Ti1 72.18(19) . . ?
C11 C10 H10 104(3) . . ?
C9 C10 H10 120(3) . . ?
Ti1 C10 H10 129(3) . . ?
C12 C11 C10 135.1(4) . . ?
C12 C11 Ti1 72.8(2) . . ?
C10 C11 Ti1 72.5(2) . . ?
C12 C11 H11 109(2) . . ?
C10 C11 H11 114(2) . . ?
Ti1 C11 H11 128(3) . . ?
C11 C12 C11 136.0(5) 7_565 . ?
C11 C12 Ti1 73.1(2) 7_565 . ?
C11 C12 Ti1 73.1(2) . . ?
C11 C12 H12 111.7(3) 7_565 . ?
C11 C12 H12 111.7(3) . . ?
Ti1 C12 H12 132(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 C8 2.274(4) . ?
Ti1 C9 2.276(3) 7_565 ?
Ti1 C9 2.276(3) . ?
Ti1 C10 2.284(3) 7_565 ?
Ti1 C10 2.284(3) . ?
Ti1 C12 2.286(4) . ?
Ti1 C11 2.289(3) . ?
Ti1 C11 2.289(3) 7_565 ?
Ti1 C1 2.343(3) . ?
Ti1 C2 2.3865(18) 7_565 ?
Ti1 C2 2.3865(18) . ?
Ti1 C7 2.4005(17) 7_565 ?
C1 C2 1.422(3) 7_565 ?
C1 C2 1.422(3) . ?
C1 H1 0.90(4) . ?
C2 C3 1.422(3) . ?
C2 C7 1.433(3) . ?
C3 C4 1.359(4) . ?
C3 H3 0.905(16) . ?
C4 C5 1.399(4) . ?
C4 H4 0.917(17) . ?
C5 C6 1.356(4) . ?
C5 H5 0.95(3) . ?
C6 C7 1.417(3) . ?
C6 H6 0.93(3) . ?
C7 C7 1.440(4) 7_565 ?
C8 C9 1.378(7) 7_565 ?
C8 C9 1.378(7) . ?
C8 H8 0.90(2) . ?
C9 C10 1.373(7) . ?
C9 H9 0.873(19) . ?
C10 C11 1.360(7) . ?
C10 H10 0.881(19) . ?
C11 C12 1.343(7) . ?
C11 H11 0.898(19) . ?
C12 H12 0.92(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 C2 C3 -179.14(15) 7_565 . . . ?
Ti1 C1 C2 C3 113.6(2) . . . . ?
C2 C1 C2 C7 3.6(3) 7_565 . . . ?
Ti1 C1 C2 C7 -63.69(13) . . . . ?
C2 C1 C2 Ti1 67.26(18) 7_565 . . . ?
C1 C2 C3 C4 -178.7(2) . . . . ?
C7 C2 C3 C4 -1.7(3) . . . . ?
Ti1 C2 C3 C4 -88.0(2) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 C7 -1.2(4) . . . . ?
C5 C6 C7 C2 0.8(3) . . . . ?
C5 C6 C7 C7 -178.52(15) . . . 7_565 ?
C5 C6 C7 Ti1 86.7(2) . . . . ?
C1 C2 C7 C6 178.30(19) . . . . ?
C3 C2 C7 C6 0.6(3) . . . . ?
Ti1 C2 C7 C6 116.07(16) . . . . ?
C1 C2 C7 C7 -2.21(18) . . . 7_565 ?
C3 C2 C7 C7 -179.92(15) . . . 7_565 ?
Ti1 C2 C7 C7 -64.43(5) . . . 7_565 ?
C1 C2 C7 Ti1 62.23(16) . . . . ?
C3 C2 C7 Ti1 -115.49(18) . . . . ?
C9 C8 C9 C10 0.1(10) 7_565 . . . ?
Ti1 C8 C9 C10 -41.2(4) . . . . ?
C9 C8 C9 Ti1 41.3(6) 7_565 . . . ?
C8 C9 C10 C11 0.4(7) . . . . ?
Ti1 C9 C10 C11 -40.7(4) . . . . ?
C8 C9 C10 Ti1 41.1(4) . . . . ?
C9 C10 C11 C12 -0.3(7) . . . . ?
Ti1 C10 C11 C12 -40.8(4) . . . . ?
C9 C10 C11 Ti1 40.5(4) . . . . ?
C10 C11 C12 C11 -0.3(9) . . . 7_565 ?
Ti1 C11 C12 C11 -41.1(6) . . . 7_565 ?
C10 C11 C12 Ti1 40.7(4) . . . . ?
