The photo-isomerization of the cyclononatetraenyl ligand and related rare earth complexes.
Pedussaut, Lucie; Mahieu, Nolwenn; Chartier, Camille; Rajeshkumar, Thayalan; Tricoire, Maxime; Douair, Iskander; Casaretto, Nicolas; Maron, Laurent; Danoun, Grégory; Nocton, Grégory; Chemical science 15 (2024) 19273–19282; doi:10.1039/d4sc04767b

data_1572896
_publ_section_title
;
 The photo-isomerization of the cyclononatetraenyl ligand and related rare
 earth complexes.
;
_journal_issue                   46
_journal_name_full               'Chemical science'
_journal_page_first              19273
_journal_page_last               19282
_journal_paper_doi               10.1039/d4sc04767b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C17.011 H17.011 Ce'
_chemical_formula_sum            'C17.01 H17.01 Ce'
_chemical_formula_weight         361.59
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-15
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-07-13 deposited with the CCDC.	2024-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0523(9)
_cell_length_b                   12.8172(12)
_cell_length_c                   8.9448(10)
_cell_measurement_reflns_used    2397
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.60
_cell_measurement_theta_min      3.18
_cell_volume                     1381.8(2)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Stoe stadivari'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12034
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.612
_diffrn_reflns_theta_min         2.777
_exptl_absorpt_coefficient_mu    3.273
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  1.0
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_description       needle
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.024
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2056
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0331P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1266
_reflns_number_total             2056
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04767b3.cif
_cod_data_source_block           2-Ce-trans
_cod_depositor_comments
'Adding full bibliography for 1572887--1572904.cif.'
_cod_database_code               1572896
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.926
_shelx_estimated_absorpt_t_min   0.699
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C4B-C5B \\sim C4B-C3B \\sim C2B-C3B \\sim C2B-C1B \\sim C2B_$1-C1B \\sim
C2B_$1-C3B_$1 \\sim C4B_$1-
 C3B_$1 \\sim C4B_$1-C5B_$1 \\sim C5B_$1-C5B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C2A \\sim C2A \\sim C5A \\sim C5A \\sim C4A \\sim C4A \\sim C1A \\sim C1B \\sim
C3A \\sim C3A \\sim C5B \\sim C5B \\sim C4B \\sim C4B \\sim C2B \\sim C2B \\sim
C3B \\sim C3B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
4. Rigid body (RIGU) restrains
 C2A, C2A, C5A, C5A, C4A, C4A, C1A, C1B, C3A, C3A, C5B, C5B, C4B, C4B, C2B,
 C2B, C3B, C3B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C5B)=Sof(H5B)=Sof(C4B)=Sof(H4B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=1-
 FVAR(1)
 Sof(C1A)=Sof(H1A)=Sof(C1B)=Sof(H1B)=0.5*FVAR(2)
 Sof(C2A)=Sof(H2A)=Sof(C5A)=Sof(H5A)=Sof(C4A)=Sof(H4A)=Sof(C3A)=Sof(H3A)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C7(H7), C2A(H2A), C5A(H5A), C4A(H4A), C1A(H1A), C1B(H1B),
 C8(H8), C3A(H3A), C5B(H5B), C4B(H4B), C2B(H2B), C3B(H3B)
;
_shelx_res_checksum              94049
_olex2_submission_special_instructions 'No special instructions were received'