Isomerization of the osmium-tellurium cluster Os3(μ-TeR)2(CO)10: a kinetic and computational study.
Shim, E. K. S.; Leong, W. K.; Li, Y.-Z.; Richmond, M. G.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 7158–7162; doi:10.1039/c6dt00588h

data_7038729
_publ_section_title
;
 Isomerization of the osmium-tellurium cluster Os3(\m-TeR)2(CO)10: a
 kinetic and computational study.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7158
_journal_page_last               7162
_journal_paper_doi               10.1039/c6dt00588h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C24 H14 O10 Os3 Te2'
_chemical_formula_weight         1288.15
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-09-02 deposited with the CCDC.
2016-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.1313(6)
_cell_length_b                   14.1313(6)
_cell_length_c                   28.8408(13)
_cell_measurement_reflns_used    9271
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      30.98
_cell_measurement_theta_min      2.48
_cell_volume                     5759.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            35019
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.815
_exptl_absorpt_coefficient_mu    15.242
_exptl_absorpt_correction_T_max  0.170
_exptl_absorpt_correction_T_min  0.121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
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_refine_diff_density_max         0.982
_refine_diff_density_min         -0.667
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_refine_ls_abs_structure_details
; 
 Flack x determined using 1253 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.000(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0168
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0355
_refine_ls_wR_factor_ref         0.0358
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                2864
_reflns_number_total             2952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00588h2.cif
_cod_data_source_block           Lwk437s_new
_cod_depositor_comments          'Adding full bibliography for 7038729.cif.'
_cod_original_cell_volume        5759.3(6)
_cod_database_code               7038729
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.121
_shelx_estimated_absorpt_t_max   0.170
_shelx_res_checksum              66856