Molecular motion in organometallic crystals: photoinduced 2π/5 rotation of n-hexyltetramethylcyclopentadienyl ligand
Nakai, Hidetaka; Kajiwara, Yuu; Miyata, Seiya; CrystEngComm 23 (2021) 3790–3793; doi:10.1039/D1CE00093D

data_7242770
_publ_section_title
;
 Molecular motion in organometallic crystals: photoinduced 2\p/5 rotation
 of n-hexyltetramethylcyclopentadienyl ligand
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3790
_journal_page_last               3793
_journal_paper_doi               10.1039/D1CE00093D
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C32 H54 O4 Rh2 S2'
_chemical_formula_sum            'C32 H54 O4 Rh2 S2'
_chemical_formula_weight         772.71
_chemical_name_systematic        2_Hex
_chemical_properties_physical    Photo-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-01-10 deposited with the CCDC.	2021-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   19.7647(7)
_cell_length_b                   8.9121(4)
_cell_length_c                   38.0935(15)
_cell_measurement_reflns_used    9235
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.40
_cell_measurement_theta_min      2.11
_cell_volume                     6710.0(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            34406
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.486
_diffrn_reflns_theta_min         2.139
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3200.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.005
_refine_diff_density_max         2.09
_refine_diff_density_min         -1.55
_refine_ls_extinction_coef       0.00020(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.285
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     380
_refine_ls_number_reflns         8595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0906
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0166P)^2^+119.9053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1879
_refine_ls_wR_factor_ref         0.1956
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6550
_reflns_number_total             8596
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d1ce00093d2.cif
_cod_data_source_block           xcalibur_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7242769--7242770.cif.'
_cod_database_code               7242770
_shelx_res_checksum              54526