#------------------------------------------------------------------------------
#$Date: 2016-03-05 12:00:48 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177830 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/79/7037911.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_7037911
loop_
_publ_author_name
'Gong, Dan-Ping'
'Chen, Jun-Feng'
'Zhao, Yue'
'Cao, Deng-Ke'
_publ_section_title
;
 Bisthienylethene Th2im and its complex (Th2imH)2[ReCl6]:
 crystalline-phase photochromism, and photochemical regulation of
 luminescence and magnetic properties.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3443
_journal_page_last               3449
_journal_paper_doi               10.1039/c5dt04678e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         '2(C15 H17 N2 S2), Cl6 Re'
_chemical_formula_sum            'C30 H34 Cl6 N4 Re S4'
_chemical_formula_weight         977.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-12-22 deposited with the CCDC.
2016-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                101.349(4)
_cell_angle_beta                 106.929(4)
_cell_angle_gamma                93.294(4)
_cell_formula_units_Z            1
_cell_length_a                   8.888(3)
_cell_length_b                   10.355(3)
_cell_length_c                   10.532(4)
_cell_measurement_reflns_used    7254
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      2.41
_cell_volume                     902.3(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_laue_measured_fraction_full 0.956
_diffrn_reflns_laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6409
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.074
_exptl_absorpt_coefficient_mu    4.072
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             483
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.635
_refine_diff_density_min         -2.208
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0486P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3116
_reflns_number_total             3132
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04678e2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7037910--7037911.cif.'
_cod_database_code               7037911
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
S1 S 1.05221(12) 0.82023(10) -0.08616(10) 0.0185(2) Uani 1 1 d . . .
S2 S 0.81929(12) 1.07259(10) 0.33509(11) 0.0176(2) Uani 1 1 d . . .
N1 N 1.0009(4) 0.5155(4) 0.2173(4) 0.0191(7) Uani 1 1 d . . .
H1A H 1.0510 0.4612 0.1776 0.023 Uiso 1 1 d R U .
N2 N 0.8699(4) 0.5976(3) 0.3478(3) 0.0162(7) Uani 1 1 d . . .
H2A H 0.8191 0.6046 0.4058 0.019 Uiso 1 1 d R U .
C1 C 0.9357(5) 0.4912(4) 0.3091(4) 0.0203(9) Uani 1 1 d . . .
H1B H 0.9359 0.4135 0.3410 0.024 Uiso 1 1 calc R U .
C2 C 0.9770(5) 0.6410(4) 0.1944(4) 0.0155(8) Uani 1 1 d . . .
C3 C 0.8947(5) 0.6948(4) 0.2794(4) 0.0155(8) Uani 1 1 d . . .
C4 C 0.7701(5) 0.7823(5) -0.0239(4) 0.0214(9) Uani 1 1 d . . .
H4B H 0.7142 0.7150 0.0020 0.032 Uiso 1 1 calc R U .
H4C H 0.7234 0.7786 -0.1192 0.032 Uiso 1 1 calc R U .
H4D H 0.7637 0.8680 0.0278 0.032 Uiso 1 1 calc R U .
C5 C 0.9405(5) 0.7591(4) 0.0035(4) 0.0154(8) Uani 1 1 d . . .
C6 C 1.0320(5) 0.6948(4) 0.0946(4) 0.0161(8) Uani 1 1 d . . .
C7 C 1.1919(5) 0.6954(4) 0.0903(4) 0.0209(9) Uani 1 1 d . . .
H7A H 1.2683 0.6558 0.1457 0.025 Uiso 1 1 calc R U .
C8 C 1.2207(5) 0.7590(5) -0.0016(4) 0.0202(9) Uani 1 1 d . . .
C9 C 1.3720(5) 0.7769(6) -0.0372(5) 0.0341(12) Uani 1 1 d . . .
H9A H 1.4534 0.7389 0.0208 0.051 Uiso 1 1 calc R U .
H9B H 1.4043 0.8698 -0.0245 0.051 Uiso 1 1 calc R U .
H9C H 1.3545 0.7334 -0.1305 0.051 Uiso 1 1 calc R U .
C10 C 1.1003(5) 0.9668(4) 0.3273(4) 0.0191(8) Uani 1 1 d . . .
H10A H 1.1550 0.8954 0.3567 0.029 Uiso 1 1 calc R U .
H10B H 1.1482 1.0489 0.3910 0.029 Uiso 1 1 calc R U .
H10C H 1.1069 0.9717 0.2390 0.029 Uiso 1 1 calc R U .
C11 C 0.9301(5) 0.9424(4) 0.3200(4) 0.0151(8) Uani 1 1 d . . .
C12 C 0.8389(5) 0.8242(4) 0.3020(4) 0.0146(8) Uani 1 1 d . . .
C13 C 0.6801(5) 0.8418(4) 0.3036(4) 0.0160(8) Uani 1 1 d . . .
H13A H 0.6050 0.7719 0.2956 0.019 Uiso 1 1 calc R U .
C14 C 0.6506(5) 0.9691(4) 0.3179(4) 0.0193(9) Uani 1 1 d . . .
C15 C 0.4981(5) 1.0231(5) 0.3203(5) 0.0267(10) Uani 1 1 d . . .
H15A H 0.4172 0.9511 0.3047 0.040 Uiso 1 1 calc R U .
H15B H 0.4668 1.0720 0.2502 0.040 Uiso 1 1 calc R U .
H15C H 0.5127 1.0808 0.4074 0.040 Uiso 1 1 calc R U .
Re1 Re 0.5000 0.5000 0.5000 0.01233(11) Uani 1 2 d S . P
Cl1 Cl 0.69203(12) 0.35270(10) 0.49772(11) 0.0242(2) Uani 1 1 d . . .
Cl2 Cl 0.47898(12) 0.50521(10) 0.27301(10) 0.0220(2) Uani 1 1 d . . .
Cl3 Cl 0.70784(11) 0.67919(9) 0.58319(10) 0.0181(2) 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'
Cl Cl 0.1484 0.1585 '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'
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_1
_geom_angle_site_symmetry_3
C8 S1 C5 92.9(2) . .
C14 S2 C11 93.0(2) . .
C1 N1 C2 110.5(4) . .
C1 N1 H1A 124.6 . .
C2 N1 H1A 124.9 . .
C1 N2 C3 110.1(4) . .
C1 N2 H2A 124.6 . .
C3 N2 H2A 125.3 . .
N2 C1 N1 107.5(4) . .
N2 C1 H1B 126.2 . .
N1 C1 H1B 126.2 . .
C3 C2 N1 106.1(4) . .
C3 C2 C6 130.8(4) . .
N1 C2 C6 123.1(4) . .
C2 C3 N2 105.8(4) . .
C2 C3 C12 131.1(4) . .
N2 C3 C12 123.1(4) . .
C5 C4 H4B 109.5 . .
C5 C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C5 C4 H4D 109.5 . .
H4B C4 H4D 109.5 . .
H4C C4 H4D 109.5 . .
C6 C5 C4 130.2(4) . .
C6 C5 S1 109.9(3) . .
C4 C5 S1 119.8(3) . .
C5 C6 C7 113.0(4) . .
C5 C6 C2 123.8(4) . .
C7 C6 C2 123.1(4) . .
C8 C7 C6 113.5(4) . .
C8 C7 H7A 123.3 . .
C6 C7 H7A 123.3 . .
C7 C8 C9 128.6(4) . .
C7 C8 S1 110.7(3) . .
C9 C8 S1 120.6(3) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 H10A 109.5 . .
C11 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C11 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 C10 129.2(4) . .
C12 C11 S2 110.1(3) . .
C10 C11 S2 120.7(3) . .
C11 C12 C13 112.7(4) . .
C11 C12 C3 124.0(4) . .
C13 C12 C3 123.3(4) . .
C14 C13 C12 113.6(4) . .
C14 C13 H13A 123.2 . .
C12 C13 H13A 123.2 . .
C13 C14 C15 128.1(4) . .
C13 C14 S2 110.5(3) . .
C15 C14 S2 121.4(3) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
Cl1 Re1 Cl1 180.0 2_666 .
Cl1 Re1 Cl2 91.08(4) 2_666 .
Cl1 Re1 Cl2 88.92(4) . .
Cl1 Re1 Cl2 88.92(4) 2_666 2_666
Cl1 Re1 Cl2 91.07(4) . 2_666
Cl2 Re1 Cl2 180.0 . 2_666
Cl1 Re1 Cl3 91.34(4) 2_666 .
Cl1 Re1 Cl3 88.66(4) . .
Cl2 Re1 Cl3 91.31(4) . .
Cl2 Re1 Cl3 88.69(4) 2_666 .
Cl1 Re1 Cl3 88.66(4) 2_666 2_666
Cl1 Re1 Cl3 91.34(4) . 2_666
Cl2 Re1 Cl3 88.69(4) . 2_666
Cl2 Re1 Cl3 91.31(4) 2_666 2_666
Cl3 Re1 Cl3 180.0 . 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C8 1.730(4) .
S1 C5 1.729(4) .
S2 C14 1.735(4) .
S2 C11 1.724(4) .
N1 C1 1.319(6) .
N1 C2 1.385(5) .
N1 H1A 0.8573 .
N2 C1 1.326(6) .
N2 C3 1.390(5) .
N2 H2A 0.8544 .
C1 H1B 0.9300 .
C2 C3 1.371(6) .
C2 C6 1.467(6) .
C3 C12 1.455(6) .
C4 C5 1.499(5) .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C4 H4D 0.9600 .
C5 C6 1.373(6) .
C6 C7 1.435(6) .
C7 C8 1.346(6) .
C7 H7A 0.9300 .
C8 C9 1.508(6) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.496(5) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.377(6) .
C12 C13 1.438(6) .
C13 C14 1.346(6) .
C13 H13A 0.9300 .
C14 C15 1.501(6) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
Re1 Cl1 2.3556(11) 2_666
Re1 Cl1 2.3556(11) .
Re1 Cl2 2.3547(13) .
Re1 Cl2 2.3548(13) 2_666
Re1 Cl3 2.3763(11) .
Re1 Cl3 2.3763(11) 2_666
