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_7702396
_publ_contact_author
;
    Dr 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        'diffusion of pet ether into CHCl~3~ soln'
_chemical_formula_structural     '[Mn(CO)~3~{MeC(CH~2~SeMe)~3~}]CF~3~SO~3~'
_chemical_formula_sum            'C12 H18 F3 Mn O6 S Se3'
_chemical_formula_weight         639.14
_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             'Mon Jan 25 14:18:04 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                100.15(3)
_cell_angle_beta                 94.76(4)
_cell_angle_gamma                80.92(3)
_cell_formula_units_Z            2
_cell_length_a                   9.403(3)
_cell_length_b                   12.139(5)
_cell_length_c                   9.124(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    150.0
_cell_volume                     1010.7(7)
_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      0.10442
_diffrn_orient_matrix_UB_12      -0.03062
_diffrn_orient_matrix_UB_13      -0.01087
_diffrn_orient_matrix_UB_21      -0.01588
_diffrn_orient_matrix_UB_22      -0.00931
_diffrn_orient_matrix_UB_23      -0.11097
_diffrn_orient_matrix_UB_31      0.02193
_diffrn_orient_matrix_UB_32      0.07831
_diffrn_orient_matrix_UB_33      0.00253
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3800
_diffrn_standards_decay_%        -5.39
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.127
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             616.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.15
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.715
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2538
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0384
_refine_ls_shift/esd_max         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0417
_reflns_number_observed          2538
_reflns_number_total             3563
_reflns_observed_criterion       2.00
_cod_data_source_file            902820j.txt
_cod_data_source_block           sdose3
_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        1010.5(7)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C12 H18 F3 Mn O6 S Se3 '
_cod_database_code               7702396
_cell_measurement_2theta_min     22.3
_cell_measurement_2theta_max     31.1
_diffrn_reflns_2theta_max        25.05