Experimental and theoretical evidence for low-lying excited states in [Cr6E8(PEt3)6] (E = S, Se, Te) cluster molecules
Bügel, Patrick; Krummenacher, Ivo; Weigend, Florian; Eichhöfer, Andreas; Dalton Transactions  (2022) –; doi:10.1039/D2DT01690G

data_7711213
_publ_section_title
;
 Experimental and theoretical evidence for low-lying excited states in
 [Cr6E8(PEt3)6] (E = S, Se, Te) cluster molecules
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01690G
_journal_year                    2022
_chemical_formula_moiety         'C36 H90 Cr6 P6 Te8'
_chemical_formula_sum            'C36 H90 Cr6 P6 Te8'
_chemical_formula_weight         2041.69
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-05-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-05-12 deposited with the CCDC.	2022-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.00(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.422(3)
_cell_length_b                   19.680(4)
_cell_length_c                   24.135(5)
_cell_measurement_reflns_used    9182
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      1.47
_cell_volume                     6186(2)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS2 ANKA'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_collimation    '0.2 mm diameter, monocapillary'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17437
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         32.637
_diffrn_reflns_theta_min         1.521
_diffrn_source                   'ANKA Synchrotron'
_diffrn_source_current           150
_diffrn_source_power             7.500
_diffrn_source_type              Synchrotron
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    6.781
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.251
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Koziskova, J.; Hahn, F.; Richter, J.; Kozisek, J. Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II), Acta Chim. Slov., 2016, 9(2), 136-140.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.192
_exptl_crystal_description       prism
_exptl_crystal_F_000             3824
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.924
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         6965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+15.5690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0718
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6572
_reflns_number_total             6965
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01690g2.cif
_cod_data_source_block           i2a
_cod_database_code               7711213
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.580
_shelx_estimated_absorpt_t_min   0.523
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C14(H14A,H14B)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C)
;
_shelx_res_checksum              53902
_olex2_submission_special_instructions 'No special instructions were received'