#------------------------------------------------------------------------------
#$Date: 2019-11-28 13:05:42 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243849 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/23/7702395.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7702395
loop_
_publ_author_name
'Connolly, Julie'
'Genge, Anthony R. J.'
'Levason, William'
'Orchard, Simon D.'
'Pope, Simon J. A.'
'Reid, Gillian'
_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
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Re(1) 0.21083(7) 0.38063(7) 0.41428(8) 0.0450(3) Uij
Re(2) -0.46216(7) 0.25132(7) -0.06542(7) 0.0538(3) Uij
Se(1) 0.2454(2) 0.2205(2) 0.4284(2) 0.0490(7) Uij
Se(2) 0.1046(2) 0.3693(2) 0.5752(2) 0.0525(7) Uij
Se(3) 0.0272(2) 0.2997(2) 0.2805(2) 0.0485(7) Uij
Se(4) -0.3683(2) 0.1174(2) -0.0446(2) 0.0555(7) Uij
Se(5) -0.5839(2) 0.1502(2) -0.2466(2) 0.0547(7) Uij
Se(6) -0.3225(2) 0.3085(2) -0.1850(2) 0.0666(8) Uij
S(1) 0.6260(5) 0.1984(5) 0.3458(6) 0.062(2) Uij
S(2) 0.0256(6) 0.1169(6) 0.8023(5) 0.077(2) Uij
F(1) 0.670(2) 0.378(2) 0.362(2) 0.049(8) Uij
F(2) 0.653(4) 0.363(4) 0.393(4) 0.13(2) Uij
F(3) 0.545(3) 0.330(2) 0.449(2) 0.061(9) Uij
F(4) 0.507(4) 0.298(3) 0.436(4) 0.13(2) Uij
F(5) 0.493(4) 0.295(3) 0.288(4) 0.12(2) Uij
F(6) 0.522(2) 0.314(2) 0.262(2) 0.057(8) Uij
F(7) 0.168(2) 0.208(2) 0.971(2) 0.23(1) Uij
F(9) 0.143(2) 0.063(2) 0.953(2) 0.15(1) Uij
F(11) 0.031(2) 0.137(2) 1.012(1) 0.23(1) Uij
O(1) 0.429(1) 0.460(1) 0.579(1) 0.074(6) Uij
O(2) 0.327(1) 0.393(1) 0.217(1) 0.092(7) Uij
O(3) 0.160(1) 0.567(1) 0.402(1) 0.076(6) Uij
O(4) -0.583(2) 0.405(2) -0.091(2) 0.14(1) Uij
O(5) -0.618(1) 0.168(2) 0.082(1) 0.118(9) Uij
O(6) -0.307(2) 0.386(1) 0.135(1) 0.101(7) Uij
O(7) 0.529(1) 0.132(1) 0.344(2) 0.114(8) Uij
O(8) 0.669(1) 0.193(1) 0.249(1) 0.087(7) Uij
O(9) 0.707(2) 0.212(1) 0.442(2) 0.111(8) Uij
O(10) 0.104(2) 0.112(2) 0.734(2) 0.083(9) Uij
O(11) -0.063(3) 0.043(3) 0.790(3) 0.14(1) Uij
O(12) -0.019(2) 0.199(2) 0.808(2) 0.086(9) Uij
O(13) 0.135(6) 0.155(5) 0.780(6) 0.10(2) Uij
O(14) -0.011(7) 0.019(6) 0.757(6) 0.12(2) Uij
O(15) -0.054(7) 0.154(6) 0.813(7) 0.11(2) Uij
C(1) 0.348(2) 0.430(2) 0.514(2) 0.055(8) Uij
C(2) 0.285(2) 0.386(1) 0.297(2) 0.069(8) Uij
C(3) 0.180(2) 0.495(2) 0.407(2) 0.051(7) Uij
C(4) -0.540(2) 0.347(2) -0.084(2) 0.09(1) Uij
C(5) -0.561(2) 0.202(2) 0.031(2) 0.09(1) Uij
C(6) -0.366(2) 0.333(2) 0.065(2) 0.071(9) Uij
C(7) -0.083(2) 0.089(1) 0.463(2) 0.055(7) Uij
C(8) 0.001(2) 0.174(1) 0.450(1) 0.043(6) Uij
C(9) -0.006(2) 0.252(1) 0.539(2) 0.046(6) Uij
C(10) -0.038(2) 0.187(1) 0.331(2) 0.050(7) Uij
C(11) 0.115(2) 0.147(1) 0.464(2) 0.049(7) Uij
C(12) 0.209(2) 0.345(2) 0.692(2) 0.081(9) Uij
C(13) 0.236(2) 0.160(2) 0.277(2) 0.074(9) Uij
C(14) -0.076(2) 0.372(2) 0.319(2) 0.071(9) Uij
C(15) -0.328(2) 0.046(2) -0.387(2) 0.064(8) Uij
C(16) -0.366(2) 0.106(2) -0.294(2) 0.054(7) Uij
C(17) -0.487(2) 0.101(2) -0.339(2) 0.062(8) Uij
C(18) -0.350(2) 0.059(1) -0.193(2) 0.047(6) Uij
C(19) -0.291(2) 0.201(2) -0.276(2) 0.057(8) Uij
C(20) -0.216(2) 0.169(2) 0.021(2) 0.09(1) Uij
C(21) -0.409(2) 0.351(2) -0.303(2) 0.09(1) Uij
C(22) -0.654(2) 0.035(2) -0.211(2) 0.077(9) Uij
C(24) 0.580(2) 0.301(2) 0.360(2) 0.09(1) Uij
C(25) 0.089(3) 0.131(4) 0.943(3) 0.12(2) Uij
H(1) -0.1554 0.1002 0.4556 0.0650 Uiso
H(2) -0.0828 0.0370 0.4106 0.0650 Uiso
H(3) -0.0642 0.0761 0.5365 0.0650 Uiso
H(4) -0.0050 0.2280 0.6074 0.0574 Uiso
H(5) -0.0768 0.2650 0.5207 0.0574 Uiso
H(6) -0.1185 0.1829 0.3203 0.0589 Uiso
H(7) -0.0301 0.1355 0.2783 0.0589 Uiso
H(8) 0.1015 0.0857 0.4208 0.0582 Uiso
H(9) 0.1322 0.1416 0.5411 0.0582 Uiso
H(10) 0.1734 0.3347 0.7547 0.0893 Uiso
H(11) 0.2369 0.2948 0.6685 0.0893 Uiso
H(12) 0.2693 0.3985 0.7199 0.0893 Uiso
H(13) 0.1683 0.1611 0.2293 0.0810 Uiso
H(14) 0.2959 0.1883 0.2440 0.0810 Uiso
H(15) 0.2389 0.0964 0.2712 0.0810 Uiso
H(16) -0.0785 0.3808 0.3957 0.0773 Uiso
H(17) -0.0559 0.4327 0.3008 0.0773 Uiso
H(18) -0.1496 0.3448 0.2780 0.0773 Uiso
H(19) -0.3734 -0.0159 -0.4017 0.0758 Uiso
H(20) -0.3388 0.0684 -0.4549 0.0758 Uiso
H(21) -0.2540 0.0440 -0.3674 0.0758 Uiso
H(22) -0.5206 0.0372 -0.3673 0.0765 Uiso
H(23) -0.4882 0.1311 -0.4018 0.0765 Uiso
H(24) -0.2776 0.0461 -0.1847 0.0546 Uiso
H(25) -0.4024 -0.0009 -0.2123 0.0546 Uiso
H(26) -0.2880 0.2155 -0.3485 0.0666 Uiso
H(27) -0.2188 0.1965 -0.2443 0.0666 Uiso
H(28) -0.1738 0.1228 0.0254 0.0911 Uiso
H(29) -0.1804 0.2115 -0.0191 0.0911 Uiso
H(30) -0.2076 0.2023 0.0966 0.0911 Uiso
H(31) -0.4348 0.4038 -0.2740 0.1024 Uiso
H(32) -0.3687 0.3655 -0.3587 0.1024 Uiso
H(33) -0.4754 0.3039 -0.3392 0.1024 Uiso
H(34) -0.7050 0.0417 -0.1612 0.0890 Uiso
H(35) -0.6918 -0.0107 -0.2741 0.0890 Uiso
H(36) -0.5985 0.0068 -0.1712 0.0890 Uiso
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 48 0.003 0.002 'International Tables'
H 0 72 0.000 0.000 'International Tables'
O 0 24 0.011 0.006 'International Tables'
Re 0 4 -1.018 7.231 'International Tables'
F 0 12 0.017 0.010 'International Tables'
S 0 4 0.125 0.123 'International Tables'
Se 0 12 -0.093 2.226 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 1 4
0 1 4
-3 0 4
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Se(1) Re(1) Se(2) 87.94(8) yes
Se(1) Re(1) Se(3) 87.96(8) yes
Se(1) Re(1) C(1) 87.2(7) yes
Se(1) Re(1) C(2) 91.2(7) yes
Se(1) Re(1) C(3) 177.4(6) yes
Se(2) Re(1) Se(3) 87.76(7) yes
Se(2) Re(1) C(1) 91.9(6) yes
Se(2) Re(1) C(2) 178.6(6) yes
Se(2) Re(1) C(3) 89.7(6) yes
Se(3) Re(1) C(1) 175.1(7) yes
Se(3) Re(1) C(2) 91.1(7) yes
Se(3) Re(1) C(3) 90.9(6) yes
C(1) Re(1) C(2) 89.2(9) yes
C(1) Re(1) C(3) 94.0(9) yes
C(2) Re(1) C(3) 91.1(10) yes
Se(4) Re(2) Se(5) 87.68(8) yes
Se(4) Re(2) Se(6) 89.08(8) yes
Se(4) Re(2) C(4) 176.8(9) yes
Se(4) Re(2) C(5) 86.8(9) yes
Se(4) Re(2) C(6) 93.7(8) yes
Se(5) Re(2) Se(6) 87.09(8) yes
Se(5) Re(2) C(4) 89.9(7) yes
Se(5) Re(2) C(5) 94.2(6) yes
Se(5) Re(2) C(6) 176.1(7) yes
Se(6) Re(2) C(4) 92.9(10) yes
Se(6) Re(2) C(5) 175.6(9) yes
Se(6) Re(2) C(6) 89.3(7) yes
C(4) Re(2) C(5) 91(1) yes
C(4) Re(2) C(6) 88(1) yes
C(5) Re(2) C(6) 89.5(9) yes
Re(1) Se(1) C(11) 108.7(6) yes
Re(1) Se(1) C(13) 105.1(8) yes
C(11) Se(1) C(13) 100.1(9) yes
Re(1) Se(2) C(9) 108.5(5) yes
Re(1) Se(2) C(12) 104.3(7) yes
C(9) Se(2) C(12) 100.1(10) yes
Re(1) Se(3) C(10) 108.8(6) yes
Re(1) Se(3) C(14) 104.7(7) yes
C(10) Se(3) C(14) 98.8(9) yes
Re(2) Se(4) C(18) 108.9(6) yes
Re(2) Se(4) C(20) 107.7(9) yes
C(18) Se(4) C(20) 99.3(9) yes
Re(2) Se(5) C(17) 108.5(6) yes
Re(2) Se(5) C(22) 107.5(7) yes
C(17) Se(5) C(22) 97.1(10) yes
Re(2) Se(6) C(19) 108.6(6) yes
Re(2) Se(6) C(21) 104.9(8) yes
C(19) Se(6) C(21) 98(1) yes
O(7) S(1) O(8) 116(1) yes
O(7) S(1) O(9) 113(1) yes
O(7) S(1) C(24) 102(1) yes
O(8) S(1) O(9) 113(1) yes
O(8) S(1) C(24) 105(1) yes
O(9) S(1) C(24) 103(1) yes
O(10) S(2) O(11) 119(1) yes
O(10) S(2) O(12) 115(1) yes
O(10) S(2) O(15) 139(4) yes
O(10) S(2) C(25) 110(1) yes
O(11) S(2) O(12) 107(2) yes
O(11) S(2) O(13) 149(3) yes
O(11) S(2) C(25) 102(2) yes
O(12) S(2) O(13) 98(3) yes
O(12) S(2) O(14) 138(3) yes
O(12) S(2) C(25) 99(1) yes
O(13) S(2) O(14) 111(4) yes
O(13) S(2) O(15) 129(5) yes
O(13) S(2) C(25) 88(3) yes
O(14) S(2) O(15) 112(4) yes
O(14) S(2) C(25) 107(3) yes
O(15) S(2) C(25) 100(3) yes
Re(1) C(1) O(1) 176(1) yes
Re(1) C(2) O(2) 175(2) yes
Re(1) C(3) O(3) 179(2) yes
Re(2) C(4) O(4) 177(2) yes
Re(2) C(5) O(5) 174(2) yes
Re(2) C(6) O(6) 173(2) yes
C(7) C(8) C(9) 105(1) yes
C(7) C(8) C(10) 104(1) yes
C(7) C(8) C(11) 105(1) yes
C(9) C(8) C(10) 113(1) yes
C(9) C(8) C(11) 114(1) yes
C(10) C(8) C(11) 112(1) yes
Se(2) C(9) C(8) 121(1) yes
Se(3) C(10) C(8) 120(1) yes
Se(1) C(11) C(8) 122(1) yes
C(15) C(16) C(17) 104(1) yes
C(15) C(16) C(18) 104(1) yes
C(15) C(16) C(19) 105(1) yes
C(17) C(16) C(18) 112(1) yes
C(17) C(16) C(19) 114(2) yes
C(18) C(16) C(19) 113(1) yes
Se(5) C(17) C(16) 122(1) yes
Se(4) C(18) C(16) 121(1) yes
Se(6) C(19) C(16) 121(1) yes
S(1) C(24) F(1) 110(1) yes
S(1) C(24) F(2) 110(3) yes
S(1) C(24) F(3) 119(2) yes
S(1) C(24) F(4) 108(2) yes
S(1) C(24) F(5) 111(2) yes
S(1) C(24) F(6) 112(2) yes
F(1) C(24) F(2) 19(3) yes
F(1) C(24) F(3) 101(2) yes
F(1) C(24) F(4) 125(3) yes
F(1) C(24) F(5) 114(3) yes
F(1) C(24) F(6) 91(2) yes
F(2) C(24) F(3) 85(3) yes
F(2) C(24) F(4) 109(3) yes
F(2) C(24) F(5) 127(5) yes
F(2) C(24) F(6) 108(4) yes
F(3) C(24) F(4) 24(2) yes
F(3) C(24) F(5) 99(3) yes
F(3) C(24) F(6) 116(2) yes
F(4) C(24) F(5) 85(2) yes
F(4) C(24) F(6) 107(2) yes
F(5) C(24) F(6) 24(2) yes
S(2) C(25) F(7) 109(3) yes
S(2) C(25) F(9) 108(2) yes
S(2) C(25) F(11) 117(2) yes
F(7) C(25) F(9) 104(3) yes
F(7) C(25) F(11) 105(3) yes
F(9) C(25) F(11) 110(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Re(1) Se(1) 2.588(3) yes
Re(1) Se(2) 2.579(2) yes
Re(1) Se(3) 2.587(2) yes
Re(1) C(1) 1.91(2) yes
Re(1) C(2) 1.86(2) yes
Re(1) C(3) 1.86(3) yes
Re(2) Se(4) 2.579(3) yes
Re(2) Se(5) 2.594(2) yes
Re(2) Se(6) 2.578(3) yes
Re(2) C(4) 1.93(3) yes
Re(2) C(5) 1.98(3) yes
Re(2) C(6) 1.95(3) yes
Se(1) C(11) 1.95(2) yes
Se(1) C(13) 1.93(2) yes
Se(2) C(9) 1.97(2) yes
Se(2) C(12) 1.94(2) yes
Se(3) C(10) 1.99(2) yes
Se(3) C(14) 1.93(2) yes
Se(4) C(18) 1.98(2) yes
Se(4) C(20) 1.92(2) yes
Se(5) C(17) 1.97(2) yes
Se(5) C(22) 1.95(3) yes
Se(6) C(19) 1.98(2) yes
Se(6) C(21) 1.97(3) yes
S(1) O(7) 1.41(2) yes
S(1) O(8) 1.40(1) yes
S(1) O(9) 1.42(2) yes
S(1) C(24) 1.77(3) yes
S(2) O(10) 1.40(3) yes
S(2) O(11) 1.39(4) yes
S(2) O(12) 1.46(3) yes
S(2) O(13) 1.47(7) yes
S(2) O(14) 1.45(8) yes
S(2) O(15) 1.26(9) yes
S(2) C(25) 1.77(3) yes
F(1) C(24) 1.46(4) yes
F(2) C(24) 1.15(5) yes
F(3) C(24) 1.30(4) yes
F(4) C(24) 1.41(5) yes
F(5) C(24) 1.28(5) yes
F(6) C(24) 1.38(4) yes
F(7) C(25) 1.34(5) yes
F(9) C(25) 1.35(4) yes
F(11) C(25) 1.20(3) yes
O(1) C(1) 1.15(2) yes
O(2) C(2) 1.20(2) yes
O(3) C(3) 1.19(3) yes
O(4) C(4) 1.13(3) yes
O(5) C(5) 1.13(3) yes
O(6) C(6) 1.15(3) yes
C(8) C(9) 1.51(3) yes
C(8) C(10) 1.55(3) yes
C(8) C(11) 1.56(3) yes
C(15) C(16) 1.55(3) yes
C(16) C(17) 1.52(3) yes
C(16) C(18) 1.55(3) yes
C(16) C(19) 1.52(3) yes
