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_7702397
_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        CH2Cl2/Et2O
_chemical_formula_structural     '[Mn(CO)3([10]aneS3)]2[MnBr4]'
_chemical_formula_sum            'C20 H28 Br4 Mn3 O6 S6'
_chemical_formula_weight         1041.23
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Tue Mar 16 16:20:06 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 95.79(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.430(5)
_cell_length_b                   28.273(3)
_cell_length_c                   16.075(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    150.1
_cell_volume                     3360(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
_diffrn_ambient_temperature      150.1
_diffrn_measurement_device       AFC7S
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.04911
_diffrn_orient_matrix_UB_12      -0.03110
_diffrn_orient_matrix_UB_13      -0.02149
_diffrn_orient_matrix_UB_21      0.03497
_diffrn_orient_matrix_UB_22      0.00789
_diffrn_orient_matrix_UB_23      -0.05684
_diffrn_orient_matrix_UB_31      0.12111
_diffrn_orient_matrix_UB_32      -0.01489
_diffrn_orient_matrix_UB_33      0.01475
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  5.39
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6547
_diffrn_standards_decay_%        -2.07
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.288
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2028.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         4.04
_refine_diff_density_min         -1.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.850
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         2629
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0619
_refine_ls_shift/esd_max         0.0158
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0682
_reflns_number_observed          2629
_reflns_number_total             6056
_reflns_observed_criterion       2.50
_cod_data_source_file            902820j.txt
_cod_data_source_block           jc10s3
_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        3359(2)
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C20 H28 Br4 Mn3 O6 S6 '
_cod_database_code               7702397
_cell_measurement_2theta_min     14.1
_cell_measurement_2theta_max     16.1
_diffrn_reflns_2theta_max        25.00