Cationic manganese(I) tricarbonyl complexes with group 15 and 16 donor ligands: synthesis, multinuclear NMR spectroscopy and crystal structures
Connolly, Julie; Genge, Anthony R. J.; Levason, William; Orchard, Simon D.; Pope, Simon J. A.; Reid, Gillian; Journal of the Chemical Society, Dalton Transactions  (1999) 2343–; doi:10.1039/a902820j

data_7702398
_publ_contact_author
;
    Dr G. Reid
    Department of Chemistry
    University of Southampton
    Highfield
    Southampton SO17 1BJ
    ;
_publ_contact_letter This is the CIF file for [Mn(CO)3{MeS(CH2)2S(CH2)2SMe}]CF3SO3. 
_publ_contact_author_phone           ;
;
_publ_section_title
;
 Cationic manganese(I) tricarbonyl complexes with group 15 and 16 donor
 ligands: synthesis, multinuclear NMR spectroscopy and crystal structures
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2343
_journal_paper_doi               10.1039/a902820j
_journal_year                    1999
_chemical_compound_source        'CH2Cl2/pet ether'
_chemical_formula_structural     '[Mn(CO)3{MeS(CH2)2S(CH2)2SMe}]CF3SO3'
_chemical_formula_sum            'C10 H14 F3 Mn O6 S4'
_chemical_formula_weight         470.39
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Tue Mar 16 16:07:38 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                99.04(9)
_cell_angle_beta                 90.2(1)
_cell_angle_gamma                97.3(1)
_cell_formula_units_Z            2
_cell_length_a                   11.72(1)
_cell_length_b                   12.75(2)
_cell_length_c                   5.950(6)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    150.0(1)
_cell_volume                     870.7(18)
_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(1)
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.01867
_diffrn_orient_matrix_UB_12      0.06897
_diffrn_orient_matrix_UB_13      -0.04181
_diffrn_orient_matrix_UB_21      0.03857
_diffrn_orient_matrix_UB_22      -0.01599
_diffrn_orient_matrix_UB_23      -0.14880
_diffrn_orient_matrix_UB_31      -0.07457
_diffrn_orient_matrix_UB_32      -0.03744
_diffrn_orient_matrix_UB_33      -0.07133
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  2.47
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3225
_diffrn_standards_decay_%        -1.27
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   Walker&Stuart_DIFABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_meas      ?
_exptl_crystal_description       column
_exptl_crystal_F_000             476.00
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.92
_refine_diff_density_min         -1.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   5.644
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2225
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0705
_refine_ls_shift/esd_max         0.0040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0991
_reflns_number_observed          2225
_reflns_number_total             3056
_reflns_observed_criterion       2.00
_cod_data_source_file            902820j.txt
_cod_data_source_block           jcmns3
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        871(1)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C10 H14 F3 Mn O6 S4 '
_cod_database_code               7702398
_cell_measurement_2theta_min     38.9
_cell_measurement_2theta_max     44.8
_diffrn_reflns_2theta_max        25.15