#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:27:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179845 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/41/7014157.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_7014157
loop_
_publ_author_name
'Han, Won Seok'
'Lee, Soon W.'
_publ_section_title
;
 Various forms of linear dipyridyls in discrete rectangles, dinuclear
 rods, and one-dimensional networks containing
 (eta5-pentamethylcyclopentadienyl)rhodium(III).
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1656
_journal_page_last               1663
_journal_paper_doi               10.1039/b402201g
_journal_year                    2004
_chemical_formula_sum            'C13 H18 N3 O Rh S3'
_chemical_formula_weight         431.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0347(13)
_cell_length_b                   8.5889(7)
_cell_length_c                   13.5053(8)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.52
_cell_measurement_theta_min      5.14
_cell_volume                     1860.0(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1705
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.37
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_T_max  0.4052
_exptl_absorpt_correction_T_min  0.3819
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'RED               '
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'BLOCK             '
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.06(11)
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         1705
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0293P)²+0.4034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0589
_reflns_number_gt                1629
_reflns_number_total             1705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b402201g.txt
_cod_data_source_block           comp8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'Pca2(1) '
_cod_database_code               7014157
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.074118(16) 0.17374(3) 0.21424(6) 0.03378(12) Uani 1 1 d . . .
S1 S 0.06178(13) 0.1109(3) 0.38717(14) 0.0712(5) Uani 1 1 d . . .
S2 S 0.05785(9) 0.44142(15) 0.26152(16) 0.0581(3) Uani 1 1 d . . .
HS2 H 0.105(4) 0.425(7) 0.239(5) 0.080 Uiso 1 1 d . . .
S3 S 0.22201(7) 0.20656(17) 0.24363(12) 0.0550(4) Uani 1 1 d . . .
O1 O 0.2716(3) 0.5420(7) -0.0877(5) 0.0866(15) Uani 1 1 d . . .
HO1A H 0.270(4) 0.509(8) -0.005(5) 0.071(19) Uiso 1 1 d . . .
HO1B H 0.202(5) 0.525(9) -0.105(7) 0.11(3) Uiso 1 1 d . . .
N1 N 0.1702(5) -0.1452(8) 0.4008(6) 0.104(2) Uani 1 1 d . . .
N2 N -0.1007(3) 0.4497(8) 0.3490(6) 0.102(2) Uani 1 1 d . . .
N3 N 0.2657(4) 0.4531(7) 0.1170(5) 0.092(2) Uani 1 1 d . . .
C1 C 0.0764(3) -0.0231(6) 0.1126(4) 0.0481(12) Uani 1 1 d . . .
C2 C -0.0003(3) -0.0248(5) 0.1631(4) 0.0470(11) Uani 1 1 d . . .
C3 C -0.0428(3) 0.1175(5) 0.1433(4) 0.0442(10) Uani 1 1 d . . .
C4 C 0.0069(3) 0.2056(6) 0.0753(4) 0.0503(12) Uani 1 1 d . . .
C5 C 0.0814(3) 0.1196(10) 0.0583(5) 0.0567(16) Uani 1 1 d . . .
C6 C 0.1373(4) -0.1551(8) 0.1075(7) 0.083(2) Uani 1 1 d . . .
H6A H 0.1906 -0.1167 0.0861 0.124 Uiso 1 1 calc R . .
H6B H 0.1176 -0.2317 0.0614 0.124 Uiso 1 1 calc R . .
H6C H 0.1428 -0.2015 0.1719 0.124 Uiso 1 1 calc R . .
C7 C -0.0337(4) -0.1578(5) 0.2227(8) 0.076(2) Uani 1 1 d . . .
H7A H -0.0770 -0.1211 0.2657 0.114 Uiso 1 1 calc R . .
H7B H 0.0105 -0.2022 0.2615 0.114 Uiso 1 1 calc R . .
H7C H -0.0559 -0.2356 0.1789 0.114 Uiso 1 1 calc R . .
C8 C -0.1296(3) 0.1570(7) 0.1759(6) 0.0676(18) Uani 1 1 d . . .
H8A H -0.1399 0.2656 0.1647 0.101 Uiso 1 1 calc R . .
H8B H -0.1356 0.1344 0.2452 0.101 Uiso 1 1 calc R . .
H8C H -0.1689 0.0961 0.1388 0.101 Uiso 1 1 calc R . .
C9 C -0.0169(5) 0.3583(7) 0.0317(6) 0.079(2) Uani 1 1 d . . .
H9A H -0.0596 0.4054 0.0715 0.119 Uiso 1 1 calc R . .
H9B H -0.0374 0.3428 -0.0343 0.119 Uiso 1 1 calc R . .
H9C H 0.0310 0.4252 0.0299 0.119 Uiso 1 1 calc R . .
C10 C 0.1480(4) 0.1640(9) -0.0156(5) 0.089(2) Uani 1 1 d . . .
H10A H 0.2006 0.1222 0.0052 0.133 Uiso 1 1 calc R . .
H10B H 0.1518 0.2754 -0.0196 0.133 Uiso 1 1 calc R . .
H10C H 0.1338 0.1228 -0.0795 0.133 Uiso 1 1 calc R . .
C11 C 0.1274(4) -0.0414(8) 0.3947(5) 0.0747(18) Uani 1 1 d . . .
C12 C -0.0362(3) 0.4443(7) 0.3133(5) 0.0666(16) Uani 1 1 d . . .
C13 C 0.2475(3) 0.3523(6) 0.1684(5) 0.0596(14) Uani 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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
_geom_angle_publ_flag
C3 Rh1 C5 64.3(2) . . ?
C3 Rh1 C1 63.98(17) . . ?
C5 Rh1 C1 38.5(3) . . ?
C3 Rh1 C4 38.5(2) . . ?
C5 Rh1 C4 38.3(2) . . ?
C1 Rh1 C4 64.1(2) . . ?
C3 Rh1 C2 38.18(18) . . ?
C5 Rh1 C2 63.6(2) . . ?
C1 Rh1 C2 37.56(17) . . ?
C4 Rh1 C2 63.74(19) . . ?
C3 Rh1 S2 103.77(13) . . ?
C5 Rh1 S2 118.1(2) . . ?
C1 Rh1 S2 155.90(18) . . ?
C4 Rh1 S2 93.15(15) . . ?
C2 Rh1 S2 140.29(12) . . ?
C3 Rh1 S1 108.02(17) . . ?
C5 Rh1 S1 154.6(2) . . ?
C1 Rh1 S1 116.07(17) . . ?
C4 Rh1 S1 145.38(15) . . ?
C2 Rh1 S1 94.98(17) . . ?
S2 Rh1 S1 87.00(9) . . ?
C3 Rh1 S3 161.60(17) . . ?
C5 Rh1 S3 97.58(14) . . ?
C1 Rh1 S3 100.20(12) . . ?
C4 Rh1 S3 127.62(16) . . ?
C2 Rh1 S3 132.49(12) . . ?
S2 Rh1 S3 87.21(5) . . ?
S1 Rh1 S3 86.99(7) . . ?
C11 S1 Rh1 100.5(2) . . ?
C12 S2 Rh1 103.0(2) . . ?
C12 S2 HS2 170(4) . . ?
Rh1 S2 HS2 69(4) . . ?
C13 S3 Rh1 103.2(2) . . ?
HO1A O1 HO1B 98(6) . . ?
C2 C1 C5 107.8(4) . . ?
C2 C1 C6 125.7(5) . . ?
C5 C1 C6 126.1(5) . . ?
C2 C1 Rh1 71.8(3) . . ?
C5 C1 Rh1 70.1(4) . . ?
C6 C1 Rh1 128.8(4) . . ?
C1 C2 C3 108.5(4) . . ?
C1 C2 C7 125.5(5) . . ?
C3 C2 C7 125.9(4) . . ?
C1 C2 Rh1 70.6(3) . . ?
C3 C2 Rh1 69.6(2) . . ?
C7 C2 Rh1 128.2(5) . . ?
C2 C3 C4 108.0(4) . . ?
C2 C3 C8 125.6(4) . . ?
C4 C3 C8 125.9(5) . . ?
C2 C3 Rh1 72.2(3) . . ?
C4 C3 Rh1 71.6(3) . . ?
C8 C3 Rh1 128.7(4) . . ?
C5 C4 C3 107.2(5) . . ?
C5 C4 C9 127.5(6) . . ?
C3 C4 C9 125.3(5) . . ?
C5 C4 Rh1 70.1(3) . . ?
C3 C4 Rh1 69.9(3) . . ?
C9 C4 Rh1 125.3(4) . . ?
C4 C5 C1 108.3(5) . . ?
C4 C5 C10 124.7(7) . . ?
C1 C5 C10 126.5(6) . . ?
C4 C5 Rh1 71.7(4) . . ?
C1 C5 Rh1 71.4(4) . . ?
C10 C5 Rh1 128.9(4) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 S1 178.6(7) . . ?
N2 C12 S2 178.6(6) . . ?
N3 C13 S3 179.4(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 C3 2.160(5) . ?
Rh1 C5 2.160(7) . ?
Rh1 C1 2.178(5) . ?
Rh1 C4 2.181(5) . ?
Rh1 C2 2.193(4) . ?
Rh1 S2 2.4004(15) . ?
Rh1 S1 2.405(2) . ?
Rh1 S3 2.4209(12) . ?
S1 C11 1.682(8) . ?
S2 C12 1.662(6) . ?
S2 HS2 0.83(7) . ?
S3 C13 1.663(6) . ?
O1 HO1A 1.16(7) . ?
O1 HO1B 1.15(8) . ?
N1 C11 1.127(9) . ?
N2 C12 1.142(8) . ?
N3 C13 1.148(8) . ?
C1 C2 1.407(6) . ?
C1 C5 1.431(10) . ?
C1 C6 1.498(7) . ?
C2 C3 1.424(7) . ?
C2 C7 1.496(8) . ?
C3 C4 1.432(7) . ?
C3 C8 1.500(7) . ?
C4 C5 1.423(9) . ?
C4 C9 1.487(7) . ?
C5 C10 1.510(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
