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_7702395
_publ_contact_author
;
    De G. Reid
    Department of Chemistry
    University of Southampton
    Highfield
    Southampton SO17 1BJ
;
_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     '[Re(CO)3{MeC(CH2SeMe)3}]CF3SO3'
_chemical_formula_sum            'C12 H18 F3 O6 Re S Se3'
_chemical_formula_weight         770.41
_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 15:45:04 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                99.144(7)
_cell_angle_beta                 98.605(6)
_cell_angle_gamma                101.545(7)
_cell_formula_units_Z            4
_cell_length_a                   12.584(1)
_cell_length_b                   15.216(1)
_cell_length_c                   12.4563(8)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    571.2
_cell_volume                     2266.2(3)
_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      571.2
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.05000
_diffrn_orient_matrix_UB_12      -0.02857
_diffrn_orient_matrix_UB_13      0.04650
_diffrn_orient_matrix_UB_21      0.02571
_diffrn_orient_matrix_UB_22      -0.05795
_diffrn_orient_matrix_UB_23      -0.01621
_diffrn_orient_matrix_UB_31      0.06047
_diffrn_orient_matrix_UB_32      0.02243
_diffrn_orient_matrix_UB_33      0.06654
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  3.82
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8347
_diffrn_standards_decay_%        -3.38
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.322
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.276
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            colourlessXDIM
_exptl_crystal_density_diffrn    2.258
_exptl_crystal_density_meas      ?
_exptl_crystal_description       XDIM
_exptl_crystal_F_000             1432.00
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.51
_refine_diff_density_min         -1.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.280
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         4114
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0475
_refine_ls_shift/esd_max         0.0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0547
_reflns_number_observed          4114
_reflns_number_total             7951
_reflns_observed_criterion       2.00
_cod_data_source_file            902820j.txt
_cod_data_source_block           rese3b
_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_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C12 H18 F3 O6 S Re Se3 '
_cod_database_code               7702395
_cell_measurement_2theta_min     20.3
_cell_measurement_2theta_max     26.4
_diffrn_reflns_2theta_max        25.00