#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/75/4327537.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_4327537
loop_
_publ_author_name
'Alessia Bacchi'
'Walter Baratta'
'Fausto Calderazzo'
'Fabio Marchetti'
'Giancarlo Pelizzi'
_publ_contact_author
;
        Walter Baratta
        Dipartimento di Scienze e Tecnologie Chimiche
        Università di Udine
        Via Cotonificio, 108
        33100 Udine
        Italy
;
_publ_contact_author_email       inorg@dstc.uniud.it
_publ_contact_author_fax         '+39 0432 558803'
_publ_contact_author_phone       '+39 0432 558889'
_publ_section_title
;
 Coordination of cyclo-Octasulfur and cyclo-Heptaselenium to Dinuclear
 Rhenium(I) Systems
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3894
_journal_page_last               3900
_journal_paper_doi               10.1021/ic025570+
_journal_volume                  41
_journal_year                    2002
_chemical_formula_iupac          Re2(\m-I)2(CO)6Se7.0.5C7H16
_chemical_formula_moiety         'C9.50 H8 I2 O6 Re2 Se7'
_chemical_formula_sum            'C9.5 H8 I2 O6 Re2 Se7'
_chemical_formula_weight         1397.08
_chemical_name_systematic
; 
Dirhenium(i)di-μ-iodide-hexacarbonyl(cyclo-heptaselenium).0.5 heptane
 solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                105.66(6)
_cell_angle_beta                 95.85(6)
_cell_angle_gamma                104.15(4)
_cell_formula_units_Z            2
_cell_length_a                   10.468(6)
_cell_length_b                   10.823(10)
_cell_length_c                   11.699(7)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14444
_cell_measurement_theta_min      8
_cell_volume                     1217.3(16)
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Philips PW1100 diffractometer'
_diffrn_measurement_method       'θ/2θ scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0841
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7105
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    22.959
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.6
_exptl_crystal_density_diffrn    3.812
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1214
_exptl_crystal_size_max          0.38_mm
_exptl_crystal_size_mid          0.29_mm
_exptl_crystal_size_min          0.24_mm
_refine_diff_density_max         3.978
_refine_diff_density_min         -3.782
_refine_diff_density_rms         0.525
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.954
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         7104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_obs          0.0573
_refine_ls_shift/esd_max         -0.644
_refine_ls_shift/esd_mean        0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s²(Fo²)+( 0.1281P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1794
_refine_ls_wR_factor_obs         0.1552
_reflns_number_observed          4422
_reflns_number_total             7105
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0255702B_s1.cif
_cod_data_source_block           bws5new
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.1281P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.1281P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1217.3(15)
_cod_original_formula_sum        'C9.50 H8 I2 O6 Re2 Se7'
_cod_database_code               4327537
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Re1 Re 0.05191(5) 0.20177(6) -0.17172(5) 0.02362(14) Uani 1 d .
Re2 Re 0.35774(5) 0.14410(5) -0.34994(5) 0.02313(14) Uani 1 d .
I1 I 0.23964(10) 0.05345(10) -0.17038(9) 0.0299(2) Uani 1 d .
I2 I 0.11501(9) 0.20509(10) -0.39998(8) 0.0286(2) Uani 1 d .
Se1 Se 0.25185(14) 0.41397(14) -0.07707(12) 0.0257(3) Uani 1 d .
Se2 Se 0.44756(14) 0.37032(14) -0.18015(14) 0.0285(3) Uani 1 d .
Se3 Se 0.4780(2) 0.5143(2) -0.2955(2) 0.0444(4) Uani 1 d .
Se4 Se 0.6120(2) 0.7142(2) -0.1555(2) 0.0465(5) Uani 1 d .
Se5 Se 0.4632(2) 0.8422(2) -0.1489(2) 0.0377(4) Uani 1 d .
Se6 Se 0.3240(2) 0.7682(2) -0.0242(2) 0.0449(4) Uani 1 d .
Se7 Se 0.1870(2) 0.5654(2) -0.1596(2) 0.0408(4) Uani 1 d .
C1 C -0.0740(15) 0.2999(15) -0.1770(13) 0.031(3) Uani 1 d .
O1 O -0.1558(13) 0.3566(14) -0.1809(12) 0.051(3) Uani 1 d .
C2 C 0.0238(16) 0.1922(14) -0.0162(14) 0.032(3) Uani 1 d .
O2 O 0.0129(15) 0.1845(18) 0.0784(12) 0.069(4) Uani 1 d .
C3 C -0.0891(15) 0.0304(15) -0.2444(16) 0.037(4) Uani 1 d .
O3 O -0.1711(13) -0.0648(13) -0.2843(13) 0.057(4) Uani 1 d .
C4 C 0.4341(15) 0.2054(16) -0.4740(14) 0.034(3) Uani 1 d .
O4 O 0.4823(15) 0.2419(15) -0.5475(12) 0.059(4) Uani 1 d .
C5 C 0.5173(15) 0.1009(15) -0.3055(13) 0.031(3) Uani 1 d .
O5 O 0.6127(13) 0.0691(14) -0.2769(13) 0.053(3) Uani 1 d .
C6 C 0.2857(16) -0.0304(19) -0.4631(15) 0.043(4) Uani 1 d .
O6 O 0.2428(13) -0.1373(12) -0.5328(12) 0.051(3) Uani 1 d .
C1E C 0.0796(33) -0.4036(33) -0.4466(30) 0.038(7) Uiso 0.50 d P
C2E C 0.0221(66) -0.3593(67) -0.3801(60) 0.059(15) Uiso 0.33 d P
C3E C -0.1284(59) -0.4399(60) -0.3920(53) 0.050(13) Uiso 0.33 d P
C4E C 0.0892(75) -0.4978(76) -0.5376(68) 0.067(19) Uiso 0.33 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Re1 C2 91.2(6) . .
C1 Re1 C3 91.5(6) . .
C2 Re1 C3 89.3(7) . .
C1 Re1 Se1 93.6(5) . .
C2 Re1 Se1 90.8(4) . .
C3 Re1 Se1 174.9(4) . .
C1 Re1 I2 94.5(4) . .
C2 Re1 I2 174.3(5) . .
C3 Re1 I2 91.3(5) . .
Se1 Re1 I2 87.97(8) . .
C1 Re1 I1 178.5(4) . .
C2 Re1 I1 90.3(5) . .
C3 Re1 I1 88.1(5) . .
Se1 Re1 I1 86.81(8) . .
I2 Re1 I1 84.12(6) . .
C5 Re2 C6 90.3(7) . .
C5 Re2 C4 89.7(6) . .
C6 Re2 C4 89.2(7) . .
C5 Re2 Se2 89.0(5) . .
C6 Re2 Se2 174.3(5) . .
C4 Re2 Se2 96.4(5) . .
C5 Re2 I1 91.5(4) . .
C6 Re2 I1 90.3(5) . .
C4 Re2 I1 178.7(5) . .
Se2 Re2 I1 84.01(7) . .
C5 Re2 I2 175.7(4) . .
C6 Re2 I2 90.6(5) . .
C4 Re2 I2 94.5(5) . .
Se2 Re2 I2 89.70(8) . .
I1 Re2 I2 84.27(6) . .
Re2 I1 Re1 92.44(6) . .
Re2 I2 Re1 92.49(6) . .
Se7 Se1 Se2 103.40(9) . .
Se7 Se1 Re1 101.66(10) . .
Se2 Se1 Re1 106.45(8) . .
Se3 Se2 Se1 104.28(9) . .
Se3 Se2 Re2 99.71(10) . .
Se1 Se2 Re2 107.53(8) . .
Se2 Se3 Se4 102.24(11) . .
Se5 Se4 Se3 99.33(12) . .
Se4 Se5 Se6 102.64(10) . .
Se5 Se6 Se7 100.27(11) . .
Se1 Se7 Se6 100.69(11) . .
O1 C1 Re1 177.6(14) . .
O2 C2 Re1 176.4(15) . .
O3 C3 Re1 178.2(15) . .
O4 C4 Re2 178.7(15) . .
O5 C5 Re2 176.9(13) . .
O6 C6 Re2 179.3(14) . .
C2E C1E C4E 151.5(57) . .
C2E C1E C4E 65.1(45) . 2_544
C4E C1E C4E 86.4(47) . 2_544
C1E C2E C3E 117.0(59) . .
C1E C2E C4E 77.5(49) . 2_544
C3E C2E C4E 39.5(34) . 2_544
C4E C3E C2E 74.5(57) 2_544 .
C3E C4E C1E 163.0(81) 2_544 .
C3E C4E C2E 65.9(55) 2_544 2_544
C1E C4E C2E 130.9(60) . 2_544
C3E C4E C1E 103.2(63) 2_544 2_544
C1E C4E C1E 93.6(47) . 2_544
C2E C4E C1E 37.3(29) 2_544 2_544
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C1 1.89(2) .
Re1 C2 1.90(2) .
Re1 C3 1.97(2) .
Re1 Se1 2.585(3) .
Re1 I2 2.823(2) .
Re1 I1 2.826(2) .
Re2 C5 1.90(2) .
Re2 C6 1.91(2) .
Re2 C4 1.919(14) .
Re2 Se2 2.587(3) .
Re2 I1 2.820(2) .
Re2 I2 2.821(2) .
Se1 Se7 2.311(3) .
Se1 Se2 2.558(3) .
Se2 Se3 2.309(3) .
Se3 Se4 2.338(3) .
Se4 Se5 2.318(3) .
Se5 Se6 2.321(3) .
Se6 Se7 2.346(4) .
C1 O1 1.17(2) .
C2 O2 1.15(2) .
C3 O3 1.11(2) .
C4 O4 1.15(2) .
C5 O5 1.18(2) .
C6 O6 1.17(2) .
C1E C2E 1.11(7) .
C1E C4E 1.29(8) .
C1E C4E 1.79(8) 2_544
C2E C3E 1.57(9) .
C2E C4E 1.66(10) 2_544
C3E C4E 1.10(8) 2_544
C4E C3E 1.10(8) 2_544
C4E C2E 1.66(10) 2_544
C4E C1E 1.79(8) 2_544
