#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:29:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180013 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/07/7030747.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_7030747
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 O8 Re2 S4'
_chemical_formula_sum            'C20 H8 N2 O8 Re2 S4'
_chemical_formula_weight         904.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.951(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.293(3)
_cell_length_b                   12.0998(18)
_cell_length_c                   9.2966(14)
_cell_measurement_temperature    293(2)
_cell_volume                     2278.6(6)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12800
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    11.035
_exptl_absorpt_correction_T_max  0.7066
_exptl_absorpt_correction_T_min  0.4190
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1679
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.610
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0167
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0204P)²+2.5441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0451
_reflns_number_gt                2698
_reflns_number_total             2753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00791c2.cif
_cod_data_source_block           ca04
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'C 2/c'
_cod_database_code               7030747
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.906120(5) 0.370220(8) 0.690702(11) 0.01173(5) Uani 1 1 d
S1 S 0.99786(3) 0.20789(5) 1.00759(7) 0.01529(13) Uani 1 1 d
S2 S 1.00205(4) 0.36759(5) 0.92629(8) 0.01302(14) Uani 1 1 d
O1 O 0.80010(12) 0.37016(17) 0.8523(3) 0.0270(5) Uani 1 1 d
O2 O 0.90586(11) 0.62465(18) 0.6859(2) 0.0267(6) Uani 1 1 d
O3 O 0.79989(12) 0.37217(16) 0.3801(3) 0.0265(5) Uani 1 1 d
N1 N 0.91218(10) 0.1904(2) 0.7213(3) 0.0131(4) Uani 1 1 d
O4 O 0.94580(9) 0.03264(15) 0.8485(2) 0.0161(4) Uani 1 1 d
C1 C 0.83991(15) 0.3716(2) 0.7929(4) 0.0182(6) Uani 1 1 d
C2 C 0.90621(12) 0.5298(3) 0.6860(3) 0.0172(6) Uani 1 1 d
C3 C 0.83892(16) 0.3705(2) 0.4962(4) 0.0170(6) Uani 1 1 d
C4 C 0.94912(14) 0.1440(2) 0.8461(3) 0.0140(5) Uani 1 1 d
C5 C 0.89987(13) 0.0044(2) 0.7108(3) 0.0156(5) Uani 1 1 d
C6 C 0.87727(15) -0.0991(2) 0.6608(3) 0.0195(5) Uani 1 1 d
C7 C 0.82945(15) -0.1022(3) 0.5199(4) 0.0202(6) Uani 1 1 d
C8 C 0.80750(14) -0.0069(3) 0.4359(3) 0.0208(6) Uani 1 1 d
C9 C 0.83166(14) 0.0971(3) 0.4896(3) 0.0180(5) Uani 1 1 d
C10 C 0.87877(13) 0.1014(2) 0.6304(3) 0.0139(5) Uani 1 1 d
H8 H 0.7755(16) -0.015(3) 0.335(4) 0.019(8) Uiso 1 1 d
H7 H 0.8130(19) -0.170(3) 0.485(4) 0.033(10) Uiso 1 1 d
H6 H 0.8907(19) -0.164(4) 0.720(4) 0.032(10) Uiso 1 1 d
H9 H 0.817(2) 0.162(4) 0.421(5) 0.052(13) 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
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'
Re Re -1.0185 7.2310 '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
C1 Re1 C3 91.04(13) .
C1 Re1 C2 90.47(10) .
C3 Re1 C2 89.01(10) .
C1 Re1 N1 88.15(9) .
C3 Re1 N1 96.91(10) .
C2 Re1 N1 173.94(10) .
C1 Re1 S2 95.33(9) .
C3 Re1 S2 173.60(9) .
C2 Re1 S2 91.50(7) .
N1 Re1 S2 82.76(6) .
C1 Re1 S2 176.34(9) 2_756
C3 Re1 S2 92.61(9) 2_756
C2 Re1 S2 89.81(7) 2_756
N1 Re1 S2 91.20(6) 2_756
S2 Re1 S2 81.02(3) 2_756
C4 S1 S2 100.44(10) .
S1 S2 Re1 102.42(3) .
S1 S2 Re1 107.11(3) 2_756
Re1 S2 Re1 98.96(3) 2_756
C4 N1 C10 104.9(2) .
C4 N1 Re1 122.33(19) .
C10 N1 Re1 132.68(18) .
C4 O4 C5 104.8(2) .
O1 C1 Re1 178.5(2) .
O2 C2 Re1 178.6(2) .
O3 C3 Re1 178.6(3) .
N1 C4 O4 115.0(2) .
N1 C4 S1 128.0(2) .
O4 C4 S1 117.0(2) .
C6 C5 C10 124.6(3) .
C6 C5 O4 127.6(3) .
C10 C5 O4 107.8(2) .
C5 C6 C7 115.1(3) .
C5 C6 H6 123(2) .
C7 C6 H6 122(2) .
C6 C7 C8 121.9(3) .
C6 C7 H7 116(3) .
C8 C7 H7 122(2) .
C7 C8 C9 121.7(3) .
C7 C8 H8 117.9(19) .
C9 C8 H8 120.3(19) .
C10 C9 C8 117.0(3) .
C10 C9 H9 124(3) .
C8 C9 H9 118(3) .
C9 C10 C5 119.8(3) .
C9 C10 N1 132.6(3) .
C5 C10 N1 107.6(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C1 1.928(3) .
Re1 C3 1.930(3) .
Re1 C2 1.932(4) .
Re1 N1 2.193(3) .
Re1 S2 2.4925(8) .
Re1 S2 2.5135(8) 2_756
S1 C4 1.723(3) .
S1 S2 2.0867(9) .
S2 Re1 2.5135(8) 2_756
O1 C1 1.146(4) .
O2 C2 1.148(4) .
O3 C3 1.141(4) .
N1 C4 1.310(4) .
N1 C10 1.417(4) .
O4 C4 1.350(3) .
O4 C5 1.393(3) .
C5 C6 1.370(4) .
C5 C10 1.390(4) .
C6 C7 1.390(4) .
C6 H6 0.95(4) .
C7 C8 1.390(4) .
C7 H7 0.92(4) .
C8 C9 1.392(4) .
C8 H8 0.98(3) .
C9 C10 1.383(4) .
C9 H9 1.00(5) .
