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_7009371
_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([15]aneS5)]CF3SO3'
_chemical_formula_sum            'C14 H20 F3 Mn O6 S6'
_chemical_formula_weight         588.60
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Wed Jun  9 14:54:59 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 96.55(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.420(4)
_cell_length_b                   14.642(3)
_cell_length_c                   13.605(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150.0
_cell_volume                     2260.1(10)
_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      0.01630
_diffrn_orient_matrix_UB_12      0.03908
_diffrn_orient_matrix_UB_13      -0.05716
_diffrn_orient_matrix_UB_21      0.03436
_diffrn_orient_matrix_UB_22      -0.05389
_diffrn_orient_matrix_UB_23      -0.03160
_diffrn_orient_matrix_UB_31      -0.07951
_diffrn_orient_matrix_UB_32      -0.01527
_diffrn_orient_matrix_UB_33      -0.03476
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4387
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        1.28
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.350
_refine_diff_density_max         1.83
_refine_diff_density_min         -1.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   4.076
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2847
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0718
_refine_ls_shift/esd_max         0.0090
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.1012
_reflns_number_observed          2847
_reflns_number_total             4168
_reflns_observed_criterion       2.00
_cod_data_source_file            b000446o.txt
_cod_data_source_block           bpmns5_[Mn(CO)3([15]S5)]CF3SO3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 30 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2260.0(9)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C14 H20 F3 Mn O6 S6 '
_cod_database_code               7009371
_cell_measurement_2theta_min     25.9
_cell_measurement_2theta_max     35.8