Barriers to Racemization in C3-Symmetric Complexes Containing the Hydrotris(2-mercapto-1-ethylimidazolyl)borate (TmEt) Ligand
Philip J. Bailey; Alice Dawson; Chiara McCormack; Stephen A. Moggach; Iain D. H. Oswald; Simon Parsons; David W. H. Rankin; Andrew Turner; Inorganic Chemistry 44 (2005) 8884–8898; doi:10.1021/ic0505293

data_4310043
_publ_section_title
;
Barriers to Racemization in C3-Symmetric Complexes Containing the
Hydrotris(2-mercapto-1-ethylimidazolyl)borate (TmEt) Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8884
_journal_page_last               8898
_journal_paper_doi               10.1021/ic0505293
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         ' C25 H36 B N6 Ru S3, H2 O, Cl'
_chemical_formula_sum            'C25 H38 B Cl N6 O Ru S3'
_chemical_formula_weight         682.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.353(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2524(14)
_cell_length_b                   12.0839(16)
_cell_length_c                   24.863(3)
_cell_measurement_reflns_used    4829
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2
_cell_volume                     3079.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            19021
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7434
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.2306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                5968
_reflns_number_total             7434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0505293si20050817_061150_4.cif
_cod_data_source_block           cm4966
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multiscan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4310043