Stabilisation of the [Mn(CO)2]+ fragment by thioether macrocyclic ligands; synthesis, spectroscopic and structural characterisation
Patel, Bhavesh; Reid, Gillian; Journal of the Chemical Society, Dalton Transactions  (2000) 1303–; doi:10.1039/b000446o

data_7009370
_publ_contact_author
;
    Dr Gillian Reid
    Department of Chemistry
    University of Southampton
    Highfield
    Southampton
    SO17 1BJ
;
_publ_section_title
;
 Stabilisation of the [Mn(CO)2]+ fragment by thioether macrocyclic
 ligands; synthesis, spectroscopic and structural characterisation
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1303
_journal_paper_doi               10.1039/b000446o
_journal_year                    2000
_chemical_formula_moiety         '[Mn(CO)3([12]aneS4)]CF3SO3?'
_chemical_formula_sum            'C12 H16 F3 Mn O6 S5'
_chemical_formula_weight         528.49
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Wed Jun  9 14:29:40 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                93.56(1)
_cell_angle_beta                 96.581(10)
_cell_angle_gamma                72.653(9)
_cell_formula_units_Z            2
_cell_length_a                   9.4610(9)
_cell_length_b                   11.593(2)
_cell_length_c                   9.372(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150.1
_cell_volume                     974.3(2)
_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      150.1
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.01078
_diffrn_orient_matrix_UB_12      0.02722
_diffrn_orient_matrix_UB_13      0.10297
_diffrn_orient_matrix_UB_21      0.11063
_diffrn_orient_matrix_UB_22      -0.03341
_diffrn_orient_matrix_UB_23      0.00243
_diffrn_orient_matrix_UB_31      0.00565
_diffrn_orient_matrix_UB_32      0.07948
_diffrn_orient_matrix_UB_33      -0.03064
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3655
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        -0.48
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             536.00
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.360
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.543
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3119
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0280
_refine_ls_shift/esd_max         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0395
_reflns_number_observed          3119
_reflns_number_total             3427
_reflns_observed_criterion       2.00
_cod_data_source_file            b000446o.txt
_cod_data_source_block           bpmns4_[Mn(CO)3([12]S4)]CF3SO3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 27 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C12 H16 F3 Mn O6 S5 '
_cod_database_code               7009370
_cell_measurement_2theta_min     49.2
_cell_measurement_2theta_max     49.8