Spectroscopic and structural characterisation of fac-[Mn(CO)3{MeC(CH2TeMe)3}]CF3SO3: the first transition metal complex of a tritelluroether
Levason, William; Orchard, Simon D.; Reid, Gillian; Journal of the Chemical Society, Dalton Transactions  (1999) 823–; doi:10.1039/a900615j

data_7027276
_publ_contact_author
;
  Dr G. Reid
  Department of Chemistry
  University of Southampton
  Highfield
  Southampton
  SO17 1BJ
;
_publ_section_title
;
 Spectroscopic and structural characterisation of
 fac-[Mn(CO)3{MeC(CH2TeMe)3}]CF3SO3: the first transition metal complex of
 a tritelluroether
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              823
_journal_paper_doi               10.1039/a900615j
_journal_year                    1999
_chemical_compound_source        'CH~2~Cl~2~/petroleum ether'
_chemical_formula_moiety         '[Mn(CO)~3~{MeC(CH~2~TeMe)~3~}]CF~3~SO~3~''
_chemical_formula_sum            'C12 H18 F3 Mn O6 S Te3'
_chemical_formula_weight         785.06
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_date             'Mon Jan 18 14:36:07 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 104.85(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.989(3)
_cell_length_b                   10.033(2)
_cell_length_c                   12.086(2)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    150.0
_cell_volume                     1053.6(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      150.0
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.01558
_diffrn_orient_matrix_UB_12      0.09436
_diffrn_orient_matrix_UB_13      0.02714
_diffrn_orient_matrix_UB_21      0.00848
_diffrn_orient_matrix_UB_22      -0.03027
_diffrn_orient_matrix_UB_23      0.08022
_diffrn_orient_matrix_UB_31      0.11372
_diffrn_orient_matrix_UB_32      -0.01067
_diffrn_orient_matrix_UB_33      0.01250
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2107
_diffrn_standards_decay_%        -0.01
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.847
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    2.474
_exptl_crystal_density_meas      ?
_exptl_crystal_description       XDIM
_exptl_crystal_F_000             724.00
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.079
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1603
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0255
_refine_ls_shift/esd_max         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0337
_reflns_number_observed          1603
_reflns_number_total             1977
_reflns_observed_criterion       2.00
_cod_data_source_file            900615jsup1.cif
_cod_data_source_block           sdote3_[Mn(CO)3{Te3)]CF3SO3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/m     '
_cod_original_formula_sum        'C12 H18 F3 Mn O6 S Te3 '
_cod_database_code               7027276
_cell_measurement_2theta_min     20.0
_cell_measurement_2theta_max     26.2
_diffrn_reflns_2theta_max        24.99