#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:29:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180013 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/07/7030748.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_7030748
loop_
_publ_author_name
'Tzeng, Biing-Chiau'
'Chao, An'
'Banik, Manas'
_publ_section_title
;
 Ligand-coupling assembly of Re(i)-thiolate complexes.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11510
_journal_page_last               11515
_journal_paper_doi               10.1039/c4dt00791c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C20 H8 N2 O6 Re2 S6'
_chemical_formula_sum            'C20 H8 N2 O6 Re2 S6'
_chemical_formula_weight         937.04
_chemical_name_systematic
; 
 ? 
;
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.722(6)
_cell_angle_beta                 70.374(6)
_cell_angle_gamma                74.707(6)
_cell_formula_units_Z            1
_cell_length_a                   7.431(3)
_cell_length_b                   9.156(4)
_cell_length_c                   9.918(4)
_cell_measurement_reflns_used    905
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.88
_cell_volume                     599.3(4)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    Ortep-3
_computing_publication_material  'Wingx publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       'phi-omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6965
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    10.656
_exptl_absorpt_correction_T_max  0.5533
_exptl_absorpt_correction_T_min  0.4037
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.996
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0231P)²+0.0295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0466
_reflns_number_gt                2723
_reflns_number_total             2804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00791c2.cif
_cod_data_source_block           ca18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7030747--7030749.cif.
;
_cod_original_cell_volume        599.3(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7030748
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
Re1 Re 1.085473(15) 0.503341(11) 0.160071(10) 0.02582(5) Uani 1 1 d
S1 S 0.96470(13) -0.00371(9) 0.26664(9) 0.03820(18) Uani 1 1 d
S2 S 1.23502(13) 0.16659(9) 0.01861(8) 0.03825(18) Uani 1 1 d
S3 S 1.21163(12) 0.40291(9) -0.06846(8) 0.02845(15) Uani 1 1 d
O1 O 1.4465(4) 0.3524(4) 0.2688(3) 0.0575(7) Uani 1 1 d
O2 O 1.2731(5) 0.7901(3) 0.0102(3) 0.0559(7) Uani 1 1 d
O3 O 0.8963(4) 0.6619(3) 0.4212(3) 0.0459(6) Uani 1 1 d
N1 N 0.9727(4) 0.2821(3) 0.2495(3) 0.0269(5) Uani 1 1 d
C1 C 1.3124(5) 0.4082(4) 0.2279(3) 0.0362(7) Uani 1 1 d
C2 C 1.2004(6) 0.6839(4) 0.0647(4) 0.0365(7) Uani 1 1 d
C3 C 0.9661(5) 0.5976(3) 0.3270(3) 0.0320(6) Uani 1 1 d
C4 C 1.0484(4) 0.1663(3) 0.1813(3) 0.0299(6) Uani 1 1 d
C5 C 0.8151(5) 0.0812(4) 0.4116(3) 0.0320(6) Uani 1 1 d
C6 C 0.6906(5) 0.0131(4) 0.5404(4) 0.0412(8) Uani 1 1 d
C7 C 0.5807(5) 0.1025(5) 0.6401(4) 0.0457(8) Uani 1 1 d
C8 C 0.5947(6) 0.2589(5) 0.6120(4) 0.0445(8) Uani 1 1 d
C9 C 0.7188(5) 0.3263(4) 0.4838(3) 0.0357(7) Uani 1 1 d
C10 C 0.8337(4) 0.2352(3) 0.3831(3) 0.0282(6) Uani 1 1 d
H6 H 0.672(5) -0.085(4) 0.552(4) 0.028(9) Uiso 1 1 d
H7 H 0.503(6) 0.065(5) 0.730(5) 0.043(11) Uiso 1 1 d
H8 H 0.509(6) 0.319(4) 0.693(4) 0.045(10) Uiso 1 1 d
H9 H 0.711(6) 0.438(5) 0.462(4) 0.045(10) Uiso 1 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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_3
C2 Re1 C3 86.79(14) .
C2 Re1 C1 88.42(15) .
C3 Re1 C1 90.76(14) .
C2 Re1 N1 173.61(11) .
C3 Re1 N1 99.54(11) .
C1 Re1 N1 90.60(12) .
C2 Re1 S3 91.55(10) .
C3 Re1 S3 173.45(9) .
C1 Re1 S3 95.52(10) .
N1 Re1 S3 82.26(7) .
C2 Re1 S3 96.94(12) 2_765
C3 Re1 S3 93.41(10) 2_765
C1 Re1 S3 173.38(10) 2_765
N1 Re1 S3 83.65(7) 2_765
S3 Re1 S3 80.49(3) 2_765
C4 S1 C5 89.39(14) .
C4 S2 S3 100.58(10) .
S2 S3 Re1 100.18(4) .
S2 S3 Re1 108.51(4) 2_765
Re1 S3 Re1 99.51(3) 2_765
C4 N1 C10 109.6(3) .
C4 N1 Re1 120.5(2) .
C10 N1 Re1 129.7(2) .
O1 C1 Re1 179.6(3) .
O2 C2 Re1 177.9(4) .
O3 C3 Re1 176.0(3) .
N1 C4 S1 116.7(2) .
N1 C4 S2 125.9(2) .
S1 C4 S2 117.27(17) .
C10 C5 C6 122.1(3) .
C10 C5 S1 110.1(2) .
C6 C5 S1 127.7(3) .
C7 C6 C5 118.4(3) .
C7 C6 H6 121(2) .
C5 C6 H6 120(2) .
C6 C7 C8 120.3(3) .
C6 C7 H7 124(3) .
C8 C7 H7 116(3) .
C9 C8 C7 121.2(3) .
C9 C8 H8 123(2) .
C7 C8 H8 116(2) .
C8 C9 C10 118.7(3) .
C8 C9 H9 119(2) .
C10 C9 H9 122(2) .
C5 C10 C9 119.2(3) .
C5 C10 N1 114.1(3) .
C9 C10 N1 126.7(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C2 1.919(4) .
Re1 C3 1.919(3) .
Re1 C1 1.927(4) .
Re1 N1 2.232(3) .
Re1 S3 2.4795(12) .
Re1 S3 2.5194(12) 2_765
S1 C4 1.716(3) .
S1 C5 1.733(3) .
S2 C4 1.739(3) .
S2 S3 2.0767(14) .
S3 Re1 2.5194(12) 2_765
O1 C1 1.142(4) .
O2 C2 1.147(4) .
O3 C3 1.145(4) .
N1 C4 1.315(4) .
N1 C10 1.416(4) .
C5 C10 1.393(4) .
C5 C6 1.393(5) .
C6 C7 1.369(5) .
C6 H6 0.91(4) .
C7 C8 1.405(6) .
C7 H7 0.91(4) .
C8 C9 1.386(5) .
C8 H8 1.04(4) .
C9 C10 1.393(4) .
C9 H9 0.98(4) .
