#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:55:29 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262605 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/65/7706580.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_7706580
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_sum            'C26 H29 Br N O3 Re S2'
_chemical_formula_weight         733.77
_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                 111.1467(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6675(2)
_cell_length_b                   23.3392(4)
_cell_length_c                   12.9169(2)
_cell_measurement_reflns_used    5557
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2718.20(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD supergui'
_computing_data_reduction        'Denzo & Scalpack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997'
_computing_publication_material  'SHELXL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Kappa CCD'
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11126
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    6.121
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.821
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0260P)²+1.5474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                5118
_reflns_number_total             6195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt04183a2.cif
_cod_data_source_block           r81
_cod_depositor_comments
'Adding full bibliography for 7706579--7706589.cif.'
_cod_original_cell_volume        2718.20(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7706580
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
Re Re 0.437641(15) 0.347559(6) 0.805525(11) 0.01307(5) Uani 1 1 d . . .
Br Br 0.20321(4) 0.407354(18) 0.79432(3) 0.02248(10) Uani 1 1 d . . .
S1 S 0.40953(10) 0.40729(4) 0.44014(7) 0.0148(2) Uani 1 1 d . . .
S2 S 0.53639(10) 0.44428(4) 0.79399(7) 0.0151(2) Uani 1 1 d . . .
N N 0.3535(3) 0.36228(12) 0.6201(2) 0.0116(6) Uani 1 1 d . . .
O1 O 0.5612(4) 0.34238(13) 1.0590(2) 0.0354(8) Uani 1 1 d . . .
O2 O 0.2664(3) 0.23970(12) 0.8266(2) 0.0230(6) Uani 1 1 d . . .
O3 O 0.6953(3) 0.27240(13) 0.8001(2) 0.0309(7) Uani 1 1 d . . .
C1 C 0.2217(4) 0.34386(15) 0.5543(3) 0.0137(8) Uani 1 1 d . . .
C2 C 0.4256(4) 0.40648(15) 0.5819(3) 0.0124(8) Uani 1 1 d . . .
C3 C 0.5151(4) 0.44415(17) 0.6535(3) 0.0157(8) Uani 1 1 d . . .
C4 C 0.5136(4) 0.34492(17) 0.9632(3) 0.0236(9) Uani 1 1 d . . .
C5 C 0.3281(4) 0.27884(18) 0.8132(3) 0.0177(8) Uani 1 1 d . . .
C6 C 0.6012(4) 0.30171(18) 0.8027(3) 0.0213(9) Uani 1 1 d . . .
C7 C 0.1703(4) 0.28631(16) 0.5731(3) 0.0138(8) Uani 1 1 d . . .
C8 C 0.0310(4) 0.27843(18) 0.5799(3) 0.0218(9) Uani 1 1 d . . .
H8 H -0.0288 0.3099 0.5785 0.026 Uiso 1 1 calc R . .
C9 C -0.0178(4) 0.22389(18) 0.5888(3) 0.0271(10) Uani 1 1 d . . .
H9 H -0.1096 0.2186 0.5954 0.033 Uiso 1 1 calc R . .
C10 C 0.0684(5) 0.17699(18) 0.5879(3) 0.0258(10) Uani 1 1 d . . .
H10 H 0.0342 0.1403 0.5935 0.031 Uiso 1 1 calc R . .
C11 C 0.2057(5) 0.18422(17) 0.5787(3) 0.0230(9) Uani 1 1 d . . .
H11 H 0.2625 0.1525 0.5762 0.028 Uiso 1 1 calc R . .
C12 C 0.2582(4) 0.23931(16) 0.5732(3) 0.0169(8) Uani 1 1 d . . .
H12 H 0.3517 0.2445 0.5696 0.020 Uiso 1 1 calc R . .
C13 C 0.1188(4) 0.37686(16) 0.4599(3) 0.0135(8) Uani 1 1 d . . .
C14 C 0.0200(4) 0.34867(16) 0.3666(3) 0.0163(8) Uani 1 1 d . . .
H14 H 0.0221 0.3089 0.3617 0.020 Uiso 1 1 calc R . .
C15 C -0.0805(4) 0.38003(18) 0.2820(3) 0.0190(9) Uani 1 1 d . . .
H15 H -0.1458 0.3613 0.2201 0.023 Uiso 1 1 calc R . .
C16 C -0.0847(4) 0.43868(18) 0.2886(3) 0.0185(9) Uani 1 1 d . . .
H16 H -0.1526 0.4594 0.2310 0.022 Uiso 1 1 calc R . .
C17 C 0.0112(4) 0.46716(17) 0.3801(3) 0.0177(8) Uani 1 1 d . . .
H17 H 0.0085 0.5069 0.3838 0.021 Uiso 1 1 calc R . .
C18 C 0.1109(4) 0.43649(16) 0.4658(3) 0.0147(8) Uani 1 1 d . . .
H18 H 0.1736 0.4557 0.5282 0.018 Uiso 1 1 calc R . .
C19 C 0.5876(4) 0.37517(17) 0.4436(3) 0.0157(8) Uani 1 1 d . . .
C20 C 0.6167(4) 0.31922(17) 0.5087(3) 0.0212(9) Uani 1 1 d . . .
H201 H 0.5334 0.2940 0.4776 0.028 Uiso 1 1 calc R . .
H202 H 0.6309 0.3270 0.5849 0.028 Uiso 1 1 calc R . .
H203 H 0.7041 0.3014 0.5047 0.028 Uiso 1 1 calc R . .
C21 C 0.5556(4) 0.36426(19) 0.3200(3) 0.0230(9) Uani 1 1 d . . .
H211 H 0.4744 0.3379 0.2917 0.030 Uiso 1 1 calc R . .
H212 H 0.6421 0.3483 0.3110 0.030 Uiso 1 1 calc R . .
H213 H 0.5304 0.3998 0.2800 0.030 Uiso 1 1 calc R . .
C22 C 0.7162(4) 0.41686(17) 0.4899(3) 0.0215(9) Uani 1 1 d . . .
H221 H 0.7353 0.4234 0.5672 0.028 Uiso 1 1 calc R . .
H222 H 0.6913 0.4525 0.4504 0.028 Uiso 1 1 calc R . .
H223 H 0.8030 0.4010 0.4812 0.028 Uiso 1 1 calc R . .
C23 C 0.7401(4) 0.45869(18) 0.8673(3) 0.0214(9) Uani 1 1 d . . .
C24 C 0.8354(4) 0.4139(2) 0.8398(4) 0.0340(11) Uani 1 1 d . . .
H241 H 0.8126 0.3768 0.8611 0.044 Uiso 1 1 calc R . .
H242 H 0.9382 0.4224 0.8794 0.044 Uiso 1 1 calc R . .
H243 H 0.8157 0.4144 0.7614 0.044 Uiso 1 1 calc R . .
C25 C 0.7604(4) 0.4564(2) 0.9897(3) 0.0344(11) Uani 1 1 d . . .
H251 H 0.7000 0.4853 1.0053 0.045 Uiso 1 1 calc R . .
H252 H 0.8626 0.4632 1.0341 0.045 Uiso 1 1 calc R . .
H253 H 0.7313 0.4194 1.0070 0.045 Uiso 1 1 calc R . .
C26 C 0.7689(5) 0.5182(2) 0.8342(4) 0.0436(14) Uani 1 1 d . . .
H261 H 0.7072 0.5452 0.8535 0.057 Uiso 1 1 calc R . .
H262 H 0.7467 0.5195 0.7555 0.057 Uiso 1 1 calc R . .
H263 H 0.8713 0.5280 0.8725 0.057 Uiso 1 1 calc R . .
H3 H 0.558(4) 0.4756(17) 0.629(3) 0.022(11) 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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2900 2.4600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0180 7.2310 '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
C4 Re C6 89.97(17) . . ?
C4 Re C5 85.73(16) . . ?
C6 Re C5 90.51(15) . . ?
C4 Re N 172.99(14) . . ?
C6 Re N 92.79(13) . . ?
C5 Re N 100.67(13) . . ?
C4 Re S2 94.91(12) . . ?
C6 Re S2 99.72(12) . . ?
C5 Re S2 169.75(11) . . ?
N Re S2 78.28(8) . . ?
C4 Re Br 93.94(13) . . ?
C6 Re Br 175.71(12) . . ?
C5 Re Br 88.04(11) . . ?
N Re Br 83.52(7) . . ?
S2 Re Br 81.70(2) . . ?
C2 S1 C19 103.51(16) . . ?
C3 S2 C23 103.40(18) . . ?
C3 S2 Re 99.04(14) . . ?
C23 S2 Re 119.26(13) . . ?
C1 N C2 119.3(3) . . ?
C1 N Re 121.7(2) . . ?
C2 N Re 116.2(2) . . ?
N C1 C13 124.4(3) . . ?
N C1 C7 119.4(3) . . ?
C13 C1 C7 116.2(3) . . ?
C3 C2 N 120.6(3) . . ?
C3 C2 S1 119.8(3) . . ?
N C2 S1 119.4(3) . . ?
C2 C3 S2 121.4(3) . . ?
C2 C3 H3 122(2) . . ?
S2 C3 H3 116(2) . . ?
O1 C4 Re 178.7(4) . . ?
O2 C5 Re 174.4(3) . . ?
O3 C6 Re 177.2(3) . . ?
C12 C7 C8 120.1(4) . . ?
C12 C7 C1 118.4(3) . . ?
C8 C7 C1 121.2(3) . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 119.7(4) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 119.7(4) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C18 C13 C14 118.7(3) . . ?
C18 C13 C1 120.4(3) . . ?
C14 C13 C1 120.7(3) . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C13 120.7(3) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C20 C19 C22 111.7(3) . . ?
C20 C19 C21 111.1(3) . . ?
C22 C19 C21 110.1(3) . . ?
C20 C19 S1 110.1(2) . . ?
C22 C19 S1 111.7(3) . . ?
C21 C19 S1 101.8(2) . . ?
C19 C20 H201 109.5 . . ?
C19 C20 H202 109.5 . . ?
H201 C20 H202 109.5 . . ?
C19 C20 H203 109.5 . . ?
H201 C20 H203 109.5 . . ?
H202 C20 H203 109.5 . . ?
C19 C21 H211 109.5 . . ?
C19 C21 H212 109.5 . . ?
H211 C21 H212 109.5 . . ?
C19 C21 H213 109.5 . . ?
H211 C21 H213 109.5 . . ?
H212 C21 H213 109.5 . . ?
C19 C22 H221 109.5 . . ?
C19 C22 H222 109.5 . . ?
H221 C22 H222 109.5 . . ?
C19 C22 H223 109.5 . . ?
H221 C22 H223 109.5 . . ?
H222 C22 H223 109.5 . . ?
C26 C23 C24 112.2(4) . . ?
C26 C23 C25 111.0(4) . . ?
C24 C23 C25 111.0(3) . . ?
C26 C23 S2 106.8(3) . . ?
C24 C23 S2 111.9(3) . . ?
C25 C23 S2 103.6(3) . . ?
C23 C24 H241 109.5 . . ?
C23 C24 H242 109.5 . . ?
H241 C24 H242 109.5 . . ?
C23 C24 H243 109.5 . . ?
H241 C24 H243 109.5 . . ?
H242 C24 H243 109.5 . . ?
C23 C25 H251 109.5 . . ?
C23 C25 H252 109.5 . . ?
H251 C25 H252 109.5 . . ?
C23 C25 H253 109.5 . . ?
H251 C25 H253 109.5 . . ?
H252 C25 H253 109.5 . . ?
C23 C26 H261 109.5 . . ?
C23 C26 H262 109.5 . . ?
H261 C26 H262 109.5 . . ?
C23 C26 H263 109.5 . . ?
H261 C26 H263 109.5 . . ?
H262 C26 H263 109.5 . . ?
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
Re C4 1.900(4) . ?
Re C6 1.921(4) . ?
Re C5 1.944(4) . ?
Re N 2.260(3) . ?
Re S2 2.4763(10) . ?
Re Br 2.6208(4) . ?
S1 C2 1.781(3) . ?
S1 C19 1.863(4) . ?
S2 C3 1.752(4) . ?
S2 C23 1.882(4) . ?
N C1 1.323(5) . ?
N C2 1.429(4) . ?
O1 C4 1.156(5) . ?
O2 C5 1.138(4) . ?
O3 C6 1.148(5) . ?
C1 C13 1.481(5) . ?
C1 C7 1.482(5) . ?
C2 C3 1.341(5) . ?
C3 H3 0.95(4) . ?
C7 C12 1.387(5) . ?
C7 C8 1.394(5) . ?
C8 C9 1.376(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.397(5) . ?
C13 C14 1.403(5) . ?
C14 C15 1.381(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.377(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.523(5) . ?
C19 C22 1.521(5) . ?
C19 C21 1.534(5) . ?
C20 H201 0.9600 . ?
C20 H202 0.9600 . ?
C20 H203 0.9600 . ?
C21 H211 0.9600 . ?
C21 H212 0.9600 . ?
C21 H213 0.9600 . ?
C22 H221 0.9600 . ?
C22 H222 0.9600 . ?
C22 H223 0.9600 . ?
C23 C26 1.509(6) . ?
C23 C24 1.517(6) . ?
C23 C25 1.523(5) . ?
C24 H241 0.9600 . ?
C24 H242 0.9600 . ?
C24 H243 0.9600 . ?
C25 H251 0.9600 . ?
C25 H252 0.9600 . ?
C25 H253 0.9600 . ?
C26 H261 0.9600 . ?
C26 H262 0.9600 . ?
C26 H263 0.9600 . ?
