#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:55:29 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262605 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/65/7706579.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_7706579
loop_
_publ_author_name
'Schlachter, Adrien'
'Juvenal, Frank'
'Kinghat Tangou, Rodolphe'
'Khatyr, Abderrahim'
'Guyon, Fabrice'
'Karsenti, Paul-Ludovic'
'Strohmann, Carsten'
'Kubicki, Marek M.'
'Rousselin, Yoann'
'Harvey, Pierre D.'
'Knorr, Michael'
_publ_section_title
;
 2-Azabutadiene complexes of rhenium(I): S,N-chelated
 species with photophysical properties heavily governed by the ligand
 hidden traits.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2945
_journal_page_last               2963
_journal_paper_doi               10.1039/d0dt04183a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C35 H25 N S2'
_chemical_formula_sum            'C35 H25 N S2'
_chemical_formula_weight         523.68
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-06-05 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 130.941(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.4381(7)
_cell_length_b                   5.9114(2)
_cell_length_c                   28.7530(8)
_cell_measurement_reflns_used    9395
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2624.11(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD supergui'
_computing_data_reduction        'Denzo & Scalpack (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.1025
_diffrn_reflns_av_sigmaI/netI    0.1819
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            10402
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1096
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.1731
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0396P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                2679
_reflns_number_total             5999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt04183a2.cif
_cod_data_source_block           08br1
_cod_depositor_comments
'Adding full bibliography for 7706579--7706589.cif.'
_cod_original_cell_volume        2624.11(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7706579
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 -0.25907(17) -0.0808(4) -0.43522(12) 0.0209(7) Uani 1 1 d . . .
C2 C -0.26553(18) -0.2751(4) -0.41185(13) 0.0257(7) Uani 1 1 d . . .
H2 H -0.2263 -0.3963 -0.3986 0.031 Uiso 1 1 calc R . .
C3 C -0.32901(19) -0.2943(5) -0.40755(13) 0.0301(8) Uani 1 1 d . . .
H3 H -0.3327 -0.4282 -0.3911 0.036 Uiso 1 1 calc R . .
C4 C -0.38682(19) -0.1202(5) -0.42699(13) 0.0311(8) Uani 1 1 d . . .
H4 H -0.4300 -0.1335 -0.4237 0.037 Uiso 1 1 calc R . .
C5 C -0.38166(19) 0.0730(5) -0.45119(13) 0.0299(8) Uani 1 1 d . . .
H5 H -0.4217 0.1927 -0.4650 0.036 Uiso 1 1 calc R . .
C6 C -0.31834(18) 0.0934(4) -0.45549(13) 0.0263(7) Uani 1 1 d . . .
H6 H -0.3152 0.2269 -0.4724 0.032 Uiso 1 1 calc R . .
C7 C -0.19047(18) -0.0459(4) -0.43938(13) 0.0230(7) Uani 1 1 d . . .
C8 C -0.12766(18) 0.1397(4) -0.40148(14) 0.0220(7) Uani 1 1 d . . .
C9 C -0.10428(18) 0.2004(4) -0.34569(13) 0.0259(7) Uani 1 1 d . . .
H9 H -0.1281 0.1214 -0.3310 0.031 Uiso 1 1 calc R . .
C10 C -0.04587(18) 0.3771(5) -0.31097(14) 0.0298(8) Uani 1 1 d . . .
H10 H -0.0291 0.4161 -0.2724 0.036 Uiso 1 1 calc R . .
C11 C -0.01263(18) 0.4945(5) -0.33276(14) 0.0297(8) Uani 1 1 d . . .
H11 H 0.0260 0.6172 -0.3097 0.036 Uiso 1 1 calc R . .
C12 C -0.03517(18) 0.4347(5) -0.38800(14) 0.0303(8) Uani 1 1 d . . .
H12 H -0.0123 0.5171 -0.4029 0.036 Uiso 1 1 calc R . .
C13 C -0.09081(18) 0.2557(4) -0.42185(14) 0.0267(7) Uani 1 1 d . . .
H13 H -0.1041 0.2113 -0.4590 0.032 Uiso 1 1 calc R . .
C14 C -0.23786(18) -0.3332(4) -0.51162(13) 0.0261(7) Uani 1 1 d . . .
H14 H -0.2796 -0.3864 -0.5094 0.031 Uiso 1 1 calc R . .
C15 C -0.23056(18) -0.4297(4) -0.55050(13) 0.0267(7) Uani 1 1 d . . .
C16 C -0.34354(17) -0.6421(4) -0.66358(13) 0.0228(7) Uani 1 1 d . . .
C17 C -0.39331(18) -0.4426(4) -0.69108(14) 0.0260(7) Uani 1 1 d . . .
H17 H -0.3905 -0.3301 -0.6662 0.031 Uiso 1 1 calc R . .
C18 C -0.44505(18) -0.4109(5) -0.75270(15) 0.0292(8) Uani 1 1 d . . .
H18 H -0.4778 -0.2754 -0.7704 0.035 Uiso 1 1 calc R . .
C19 C -0.45133(18) -0.5752(4) -0.79131(14) 0.0255(7) Uani 1 1 d . . .
C20 C -0.50677(19) -0.5507(5) -0.85611(15) 0.0315(8) Uani 1 1 d . . .
H20 H -0.5409 -0.4178 -0.8750 0.038 Uiso 1 1 calc R . .
C21 C -0.51200(19) -0.7134(5) -0.89161(15) 0.0344(8) Uani 1 1 d . . .
H21 H -0.5500 -0.6943 -0.9350 0.041 Uiso 1 1 calc R . .
C22 C -0.4612(2) -0.9112(5) -0.86446(15) 0.0344(8) Uani 1 1 d . . .
H22 H -0.4647 -1.0242 -0.8895 0.041 Uiso 1 1 calc R . .
C23 C -0.40702(19) -0.9402(5) -0.80211(14) 0.0294(8) Uani 1 1 d . . .
H23 H -0.3728 -1.0734 -0.7843 0.035 Uiso 1 1 calc R . .
C24 C -0.40091(18) -0.7766(4) -0.76374(14) 0.0219(7) Uani 1 1 d . . .
C25 C -0.34713(18) -0.8052(4) -0.69924(14) 0.0243(7) Uani 1 1 d . . .
H25 H -0.3132 -0.9385 -0.6804 0.029 Uiso 1 1 calc R . .
C26 C -0.15183(19) -0.4989(4) -0.60015(14) 0.0257(7) Uani 1 1 d . . .
C27 C -0.10095(19) -0.6956(5) -0.56996(14) 0.0312(8) Uani 1 1 d . . .
H27 H -0.0726 -0.7211 -0.5279 0.037 Uiso 1 1 calc R . .
C28 C -0.09268(18) -0.8482(5) -0.60128(14) 0.0294(8) Uani 1 1 d . . .
H28 H -0.0582 -0.9793 -0.5805 0.035 Uiso 1 1 calc R . .
C29 C -0.13415(18) -0.8163(4) -0.66393(14) 0.0230(7) Uani 1 1 d . . .
C30 C -0.12879(19) -0.9762(5) -0.69820(15) 0.0309(8) Uani 1 1 d . . .
H30 H -0.0962 -1.1111 -0.6789 0.037 Uiso 1 1 calc R . .
C31 C -0.1700(2) -0.9374(5) -0.75858(15) 0.0341(8) Uani 1 1 d . . .
H31 H -0.1661 -1.0456 -0.7811 0.041 Uiso 1 1 calc R . .
C32 C -0.21822(19) -0.7384(5) -0.78770(15) 0.0360(8) Uani 1 1 d . . .
H32 H -0.2467 -0.7133 -0.8298 0.043 Uiso 1 1 calc R . .
C33 C -0.22461(18) -0.5810(5) -0.75629(14) 0.0300(8) Uani 1 1 d . . .
H33 H -0.2572 -0.4470 -0.7766 0.036 Uiso 1 1 calc R . .
C34 C -0.18355(18) -0.6148(4) -0.69414(14) 0.0244(7) Uani 1 1 d . . .
C35 C -0.19036(18) -0.4588(5) -0.66000(14) 0.0279(8) Uani 1 1 d . . .
H35 H -0.2225 -0.3233 -0.6792 0.033 Uiso 1 1 calc R . .
N1 N -0.18333(14) -0.1545(4) -0.47481(11) 0.0250(6) Uani 1 1 d . . .
S1 S -0.28133(5) -0.69140(11) -0.58391(4) 0.0275(2) Uani 1 1 d . . .
S2 S -0.16311(6) -0.29558(12) -0.56042(4) 0.0401(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'
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
C2 C1 C6 119.0(3) . . ?
C2 C1 C7 123.2(2) . . ?
C6 C1 C7 117.8(2) . . ?
C1 C2 C3 120.4(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
N1 C7 C8 117.1(2) . . ?
N1 C7 C1 126.2(2) . . ?
C8 C7 C1 116.6(2) . . ?
C9 C8 C13 119.0(2) . . ?
C9 C8 C7 121.1(3) . . ?
C13 C8 C7 119.9(3) . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 120.5(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C15 C14 N1 119.0(3) . . ?
C15 C14 H14 120.5 . . ?
N1 C14 H14 120.5 . . ?
C14 C15 S1 118.7(2) . . ?
C14 C15 S2 117.8(2) . . ?
S1 C15 S2 123.38(17) . . ?
C25 C16 C17 120.1(3) . . ?
C25 C16 S1 119.5(2) . . ?
C17 C16 S1 120.3(2) . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 121.5(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 123.0(3) . . ?
C18 C19 C24 118.4(3) . . ?
C20 C19 C24 118.6(3) . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 121.4(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C25 122.5(3) . . ?
C23 C24 C19 118.4(3) . . ?
C25 C24 C19 119.0(3) . . ?
C16 C25 C24 120.6(2) . . ?
C16 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C35 C26 C27 120.1(3) . . ?
C35 C26 S2 118.9(2) . . ?
C27 C26 S2 121.0(2) . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 121.6(3) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C28 C29 C30 122.8(3) . . ?
C28 C29 C34 118.7(3) . . ?
C30 C29 C34 118.5(3) . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 120.7(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C35 122.7(3) . . ?
C33 C34 C29 119.1(3) . . ?
C35 C34 C29 118.1(3) . . ?
C26 C35 C34 121.5(3) . . ?
C26 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C7 N1 C14 122.0(2) . . ?
C15 S1 C16 103.23(13) . . ?
C15 S2 C26 104.13(13) . . ?
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
C1 C2 1.380(3) . ?
C1 C6 1.394(3) . ?
C1 C7 1.497(4) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N1 1.291(3) . ?
C7 C8 1.485(4) . ?
C8 C9 1.388(4) . ?
C8 C13 1.399(3) . ?
C9 C10 1.397(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.347(4) . ?
C14 N1 1.390(3) . ?
C14 H14 0.9500 . ?
C15 S1 1.757(3) . ?
C15 S2 1.768(3) . ?
C16 C25 1.374(3) . ?
C16 C17 1.413(3) . ?
C16 S1 1.770(3) . ?
C17 C18 1.355(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.416(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.418(4) . ?
C19 C24 1.428(4) . ?
C20 C21 1.355(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.411(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.367(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.410(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.416(4) . ?
C25 H25 0.9500 . ?
C26 C35 1.364(4) . ?
C26 C27 1.416(4) . ?
C26 S2 1.774(3) . ?
C27 C28 1.361(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.413(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.420(4) . ?
C29 C34 1.429(4) . ?
C30 C31 1.364(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.405(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.361(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.404(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.419(4) . ?
C35 H35 0.9500 . ?
