#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/98/4339853.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_4339853
loop_
_publ_author_name
'Farrell, Joshua R.'
'Lavoie, David P.'
'Pennell, Ryan T.'
'Cetin, Anil'
'Shaw, Janet L.'
'Ziegler, Christopher J.'
_publ_section_title
;
 Electrochromic polymer films containing Re(I) and Pt(II) metal centers.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6840
_journal_page_last               6842
_journal_paper_doi               10.1021/ic700635h
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C21.5 H17 Cl0.5 N O1.5 Re0.5 S2'
_chemical_formula_weight         488.31
_chemical_name_systematic
;
 mer-tricarbonylchlorobis(4-[2,2']bithiophenyl-5-yl-pyridine)rhenium(I)
;
_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                 103.926(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.742(5)
_cell_length_b                   9.043(3)
_cell_length_c                   26.653(8)
_cell_measurement_reflns_used    3170
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.49
_cell_measurement_theta_min      2.51
_cell_volume                     3917(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            17069
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    3.427
_exptl_absorpt_correction_T_max  0.7267
_exptl_absorpt_correction_T_min  0.5399
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details          ' ?'
_platon_squeeze_void_average_x   0.211
_platon_squeeze_void_average_y   0.116
_platon_squeeze_void_average_z   0.051
_platon_squeeze_void_count_electrons 366.7
_platon_squeeze_void_nr          1
_platon_squeeze_void_volume      1408.9
_refine_diff_density_max         1.317
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         4725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0292P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                4210
_reflns_number_total             4725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700635h-file003.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 
;
_cod_original_cell_volume        3916(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C21.50 H17 Cl0.50 N O1.50 Re0.50 S2'
_cod_database_code               4339853
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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0322(3) -0.1409(4) 0.20936(16) 0.0258(9) Uani 1 1 d . A .
C2 C 0.1073(8) 0.0086(16) 0.2935(5) 0.022(3) Uani 0.50 1 d P A 2
C3 C -0.0201(2) 0.2946(4) 0.18110(16) 0.0252(9) Uani 1 1 d . . .
H3 H -0.0729 0.2951 0.1884 0.030 Uiso 1 1 calc R . .
C4 C -0.0034(3) 0.3988(4) 0.14715(16) 0.0267(9) Uani 1 1 d . . .
H4 H -0.0444 0.4686 0.1317 0.032 Uiso 1 1 calc R . .
C5 C 0.0723(2) 0.4020(4) 0.13551(15) 0.0212(8) Uani 1 1 d . . .
C6 C 0.1307(2) 0.3010(4) 0.16156(16) 0.0257(9) Uani 1 1 d . . .
H6 H 0.1848 0.3022 0.1563 0.031 Uiso 1 1 calc R . .
C7 C 0.1104(2) 0.2006(4) 0.19450(16) 0.0267(9) Uani 1 1 d . . .
H7 H 0.1514 0.1327 0.2115 0.032 Uiso 1 1 calc R . .
C8 C 0.0909(2) 0.5019(4) 0.09635(16) 0.0235(8) Uani 1 1 d . . .
C9 C 0.1613(3) 0.5127(5) 0.07915(18) 0.0349(10) Uani 1 1 d . . .
H9 H 0.2097 0.4578 0.0937 0.042 Uiso 1 1 calc R . .
C10 C 0.1554(3) 0.6126(5) 0.03802(17) 0.0333(10) Uani 1 1 d . . .
H10 H 0.1991 0.6309 0.0218 0.040 Uiso 1 1 calc R . .
C11 C 0.0802(2) 0.6809(4) 0.02366(15) 0.0225(8) Uani 1 1 d . . .
C12 C 0.0520(2) 0.7888(4) -0.01685(15) 0.0230(8) Uani 1 1 d . . .
C13 C -0.0305(3) 0.8456(4) -0.03586(14) 0.0225(9) Uani 1 1 d . . .
H13 H -0.0778 0.8178 -0.0243 0.027 Uiso 1 1 calc R . .
C14 C -0.0277(3) 0.9525(5) -0.07575(17) 0.0314(10) Uani 1 1 d . . .
H14 H -0.0752 1.0047 -0.0938 0.038 Uiso 1 1 calc R . .
C15 C 0.0467(3) 0.9731(5) -0.08552(17) 0.0333(10) Uani 1 1 d . . .
H15 H 0.0565 1.0392 -0.1111 0.040 Uiso 1 1 calc R . .
Cl1 Cl 0.1405(2) 0.0208(5) 0.30714(13) 0.0251(8) Uani 0.50 1 d P A 1
N1 N 0.03492(19) 0.1925(3) 0.20425(12) 0.0202(7) Uani 1 1 d . A .
O1 O 0.05239(19) -0.2361(3) 0.18553(11) 0.0343(7) Uani 1 1 d . . .
O2 O 0.1731(5) -0.0011(10) 0.3188(4) 0.026(2) Uani 0.50 1 d P A 2
Re1 Re 0.0000 0.01114(2) 0.2500 0.01747(7) Uani 1 2 d S . .
S1 S 0.01679(6) 0.61989(11) 0.06157(4) 0.0241(2) Uani 1 1 d . . .
S2 S 0.12122(8) 0.86836(15) -0.04721(5) 0.0419(3) 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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
O1 C1 Re1 178.4(3) . .
O2 C2 Re1 175.9(14) . .
N1 C3 C4 123.1(4) . .
N1 C3 H3 118.5 . .
C4 C3 H3 118.5 . .
C5 C4 C3 120.3(4) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C4 C5 C6 116.6(4) . .
C4 C5 C8 122.6(4) . .
C6 C5 C8 120.8(3) . .
C7 C6 C5 120.3(4) . .
C7 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
N1 C7 C6 123.4(4) . .
N1 C7 H7 118.3 . .
C6 C7 H7 118.3 . .
C9 C8 C5 129.1(4) . .
C9 C8 S1 110.0(3) . .
C5 C8 S1 120.8(3) . .
C8 C9 C10 113.8(4) . .
C8 C9 H9 123.1 . .
C10 C9 H9 123.1 . .
C11 C10 C9 113.2(4) . .
C11 C10 H10 123.4 . .
C9 C10 H10 123.4 . .
C10 C11 C12 128.6(4) . .
C10 C11 S1 110.2(3) . .
C12 C11 S1 121.1(3) . .
C13 C12 C11 127.8(3) . .
C13 C12 S2 112.4(3) . .
C11 C12 S2 119.8(3) . .
C14 C13 C12 107.3(4) . .
C14 C13 H13 126.4 . .
C12 C13 H13 126.4 . .
C15 C14 C13 115.5(4) . .
C15 C14 H14 122.2 . .
C13 C14 H14 122.2 . .
C14 C15 S2 112.8(3) . .
C14 C15 H15 123.6 . .
S2 C15 H15 123.6 . .
C3 N1 C7 116.3(3) . .
C3 N1 Re1 121.4(3) . .
C7 N1 Re1 122.1(3) . .
C2 Re1 C2 178.6(9) 2 .
C2 Re1 C1 90.0(5) 2 .
C2 Re1 C1 89.0(5) . .
C2 Re1 C1 89.0(5) 2 2
C2 Re1 C1 90.0(5) . 2
C1 Re1 C1 87.7(2) . 2
C2 Re1 N1 90.5(5) 2 2
C2 Re1 N1 90.5(4) . 2
C1 Re1 N1 178.02(15) . 2
C1 Re1 N1 94.18(14) 2 2
C2 Re1 N1 90.5(4) 2 .
C2 Re1 N1 90.5(5) . .
C1 Re1 N1 94.18(14) . .
C1 Re1 N1 178.02(15) 2 .
N1 Re1 N1 83.90(16) 2 .
C2 Re1 Cl1 178.7(4) 2 .
C2 Re1 Cl1 2.7(5) . .
C1 Re1 Cl1 91.02(15) . .
C1 Re1 Cl1 91.89(15) 2 .
N1 Re1 Cl1 88.45(12) 2 .
N1 Re1 Cl1 88.55(12) . .
C2 Re1 Cl1 2.7(5) 2 2
C2 Re1 Cl1 178.7(4) . 2
C1 Re1 Cl1 91.89(15) . 2
C1 Re1 Cl1 91.02(15) 2 2
N1 Re1 Cl1 88.55(12) 2 2
N1 Re1 Cl1 88.45(12) . 2
Cl1 Re1 Cl1 176.0(2) . 2
C11 S1 C8 92.74(19) . .
C15 S2 C12 92.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.167(5) .
C1 Re1 1.907(4) .
C2 O2 1.148(12) .
C2 Re1 1.889(12) .
C3 N1 1.345(5) .
C3 C4 1.380(5) .
C3 H3 0.9500 .
C4 C5 1.376(5) .
C4 H4 0.9500 .
C5 C6 1.396(5) .
C5 C8 1.469(5) .
C6 C7 1.361(5) .
C6 H6 0.9500 .
C7 N1 1.352(5) .
C7 H7 0.9500 .
C8 C9 1.366(6) .
C8 S1 1.728(4) .
C9 C10 1.405(6) .
C9 H9 0.9500 .
C10 C11 1.372(6) .
C10 H10 0.9500 .
C11 C12 1.448(5) .
C11 S1 1.723(4) .
C12 C13 1.447(6) .
C12 S2 1.721(4) .
C13 C14 1.446(5) .
C13 H13 0.9500 .
C14 C15 1.345(6) .
C14 H14 0.9500 .
C15 S2 1.698(5) .
C15 H15 0.9500 .
Cl1 Re1 2.478(4) .
N1 Re1 2.205(3) .
Re1 C2 1.889(12) 2
Re1 C1 1.907(4) 2
Re1 N1 2.205(3) 2
Re1 Cl1 2.478(4) 2
