#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:55:29 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262605 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/65/7706584.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_7706584
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         'C26 H29 Cl N O3 Re S2'
_chemical_formula_sum            'C26 H29 Cl N O3 Re S2'
_chemical_formula_weight         689.27
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.7940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4796(2)
_cell_length_b                   10.1519(2)
_cell_length_c                   25.1136(5)
_cell_measurement_reflns_used    12868
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      0.985
_cell_volume                     2665.93(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      115(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            16297
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    4.843
_exptl_absorpt_correction_T_max  0.359
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'R.H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.867
_refine_diff_density_min         -3.493
_refine_diff_density_rms         0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0358
_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)+(0.0432P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                4873
_reflns_number_total             6065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt04183a2.cif
_cod_data_source_block           08rod217
_cod_depositor_comments
'Adding full bibliography for 7706579--7706589.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7706584
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.5219(4) 0.1648(5) 0.61544(17) 0.0199(10) Uani 1 1 d . . .
C2 C 0.5046(4) 0.4253(5) 0.63564(17) 0.0189(10) Uani 1 1 d . . .
C3 C 0.4404(4) 0.2479(5) 0.7077(2) 0.0215(11) Uani 1 1 d . . .
C4 C 0.1694(4) 0.3637(5) 0.55033(16) 0.0161(10) Uani 1 1 d . . .
H4 H 0.1172 0.3559 0.5181 0.019 Uiso 1 1 calc R . .
C5 C 0.1201(4) 0.4207(5) 0.59181(17) 0.0169(10) Uani 1 1 d . . .
C6 C 0.3337(4) 0.2617(4) 0.50668(18) 0.0138(9) Uani 1 1 d . . .
C11 C 0.2492(4) 0.5969(5) 0.65908(16) 0.0198(10) Uani 1 1 d . . .
H11A H 0.3030 0.6198 0.6295 0.024 Uiso 1 1 calc R . .
H11B H 0.1710 0.6518 0.6557 0.024 Uiso 1 1 calc R . .
C12 C 0.3226(4) 0.6248(5) 0.71239(16) 0.0205(11) Uani 1 1 d . . .
H12A H 0.2699 0.5973 0.7417 0.025 Uiso 1 1 calc R . .
H12B H 0.4020 0.5717 0.7149 0.025 Uiso 1 1 calc R . .
C13 C 0.3568(5) 0.7691(5) 0.7192(2) 0.0257(12) Uani 1 1 d . . .
H13A H 0.3942 0.7830 0.7560 0.031 Uiso 1 1 calc R . .
H13B H 0.2773 0.8218 0.7150 0.031 Uiso 1 1 calc R . .
C14 C 0.4508(5) 0.8206(5) 0.68010(19) 0.0291(12) Uani 1 1 d . . .
H14A H 0.4677 0.9142 0.6871 0.044 Uiso 1 1 calc R . .
H14B H 0.4139 0.8096 0.6435 0.044 Uiso 1 1 calc R . .
H14C H 0.5310 0.7710 0.6847 0.044 Uiso 1 1 calc R . .
C21 C -0.1017(4) 0.4577(5) 0.64521(17) 0.0231(11) Uani 1 1 d . . .
H21A H -0.0481 0.4902 0.6764 0.028 Uiso 1 1 calc R . .
H21B H -0.1856 0.5025 0.6454 0.028 Uiso 1 1 calc R . .
C22 C -0.1223(4) 0.3107(5) 0.65191(19) 0.0236(12) Uani 1 1 d . . .
H22A H -0.0388 0.2649 0.6532 0.028 Uiso 1 1 calc R . .
H22B H -0.1752 0.2766 0.6208 0.028 Uiso 1 1 calc R . .
C23 C -0.1891(4) 0.2817(5) 0.7033(2) 0.0251(12) Uani 1 1 d . . .
H23A H -0.1454 0.3316 0.7331 0.030 Uiso 1 1 calc R . .
H23B H -0.2784 0.3138 0.6989 0.030 Uiso 1 1 calc R . .
C24 C -0.1907(5) 0.1368(6) 0.71822(19) 0.0318(13) Uani 1 1 d . . .
H24A H -0.2351 0.1256 0.7511 0.048 Uiso 1 1 calc R . .
H24B H -0.1027 0.1047 0.7239 0.048 Uiso 1 1 calc R . .
H24C H -0.2353 0.0866 0.6893 0.048 Uiso 1 1 calc R . .
C30 C 0.4725(4) 0.2508(5) 0.49978(18) 0.0177(10) Uani 1 1 d . . .
C31 C 0.5204(4) 0.1449(5) 0.47172(16) 0.0213(10) Uani 1 1 d . . .
H31 H 0.4639 0.0785 0.4576 0.026 Uiso 1 1 calc R . .
C32 C 0.6506(4) 0.1363(6) 0.46438(18) 0.0277(12) Uani 1 1 d . . .
H32 H 0.6833 0.0628 0.4462 0.033 Uiso 1 1 calc R . .
C33 C 0.7328(5) 0.2352(6) 0.4836(2) 0.0313(14) Uani 1 1 d . . .
H33 H 0.8217 0.2292 0.4786 0.038 Uiso 1 1 calc R . .
C34 C 0.6851(4) 0.3433(6) 0.51009(18) 0.0255(11) Uani 1 1 d . . .
H34 H 0.7409 0.4121 0.5225 0.031 Uiso 1 1 calc R . .
C35 C 0.5558(4) 0.3499(5) 0.51825(17) 0.0198(10) Uani 1 1 d . . .
H35 H 0.5236 0.4231 0.5367 0.024 Uiso 1 1 calc R . .
C36 C 0.2450(4) 0.2147(5) 0.46275(18) 0.0177(10) Uani 1 1 d . . .
C37 C 0.2669(4) 0.2396(5) 0.40950(18) 0.0192(10) Uani 1 1 d . . .
H37 H 0.3395 0.2896 0.4011 0.023 Uiso 1 1 calc R . .
C38 C 0.1838(5) 0.1924(5) 0.36876(18) 0.0237(11) Uani 1 1 d . . .
H38 H 0.1989 0.2117 0.3327 0.028 Uiso 1 1 calc R . .
C39 C 0.0799(4) 0.1179(5) 0.38006(18) 0.0259(11) Uani 1 1 d . . .
H39 H 0.0234 0.0858 0.3519 0.031 Uiso 1 1 calc R . .
C40 C 0.0570(4) 0.0892(6) 0.43272(19) 0.0292(12) Uani 1 1 d . . .
H40 H -0.0145 0.0367 0.4405 0.035 Uiso 1 1 calc R . .
C41 C 0.1390(4) 0.1376(5) 0.47396(17) 0.0228(11) Uani 1 1 d . . .
H41 H 0.1232 0.1182 0.5099 0.027 Uiso 1 1 calc R . .
N1 N 0.2949(3) 0.3142(4) 0.55145(14) 0.0146(8) Uani 1 1 d . . .
O1 O 0.6043(3) 0.0971(4) 0.60559(12) 0.0251(8) Uani 1 1 d . . .
O2 O 0.5758(3) 0.5105(4) 0.63740(13) 0.0265(8) Uani 1 1 d . . .
O3 O 0.4741(3) 0.2274(4) 0.75107(14) 0.0305(9) Uani 1 1 d . . .
S1 S 0.20564(10) 0.42285(12) 0.65497(4) 0.0164(2) Uani 1 1 d . . .
S2 S -0.02625(10) 0.50531(13) 0.58467(4) 0.0211(3) Uani 1 1 d . . .
Cl1 Cl 0.22147(10) 0.10664(12) 0.63335(4) 0.0215(3) Uani 1 1 d . . .
Re1 Re 0.386829(15) 0.282572(19) 0.634377(6) 0.01398(7) 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'
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'
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
O1 C1 Re1 177.7(4) . . ?
O2 C2 Re1 178.7(4) . . ?
O3 C3 Re1 179.0(4) . . ?
C5 C4 N1 123.6(4) . . ?
C5 C4 H4 118.2 . . ?
N1 C4 H4 118.2 . . ?
C4 C5 S2 121.1(3) . . ?
C4 C5 S1 120.6(3) . . ?
S2 C5 S1 118.2(2) . . ?
N1 C6 C36 123.2(4) . . ?
N1 C6 C30 119.1(4) . . ?
C36 C6 C30 117.7(4) . . ?
C12 C11 S1 109.8(3) . . ?
C12 C11 H11A 109.7 . . ?
S1 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
S1 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C13 C12 C11 112.3(4) . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 C14 114.6(4) . . ?
C12 C13 H13A 108.6 . . ?
C14 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C21 S2 115.2(3) . . ?
C22 C21 H21A 108.5 . . ?
S2 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
S2 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 C23 111.0(4) . . ?
C21 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 113.9(4) . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C35 C30 C31 119.1(4) . . ?
C35 C30 C6 120.5(4) . . ?
C31 C30 C6 120.3(4) . . ?
C32 C31 C30 120.2(5) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 120.0(5) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.1(4) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 119.6(5) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C30 120.9(5) . . ?
C34 C35 H35 119.5 . . ?
C30 C35 H35 119.5 . . ?
C37 C36 C41 118.5(4) . . ?
C37 C36 C6 121.5(4) . . ?
C41 C36 C6 119.9(4) . . ?
C38 C37 C36 120.7(4) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C37 120.5(4) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 120.1(4) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C41 119.8(4) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C40 C41 C36 120.4(4) . . ?
C40 C41 H41 119.8 . . ?
C36 C41 H41 119.8 . . ?
C6 N1 C4 117.6(4) . . ?
C6 N1 Re1 125.8(3) . . ?
C4 N1 Re1 114.2(3) . . ?
C5 S1 C11 99.9(2) . . ?
C5 S1 Re1 99.05(15) . . ?
C11 S1 Re1 112.28(15) . . ?
C5 S2 C21 102.1(2) . . ?
C2 Re1 C3 88.6(2) . . ?
C2 Re1 C1 89.45(19) . . ?
C3 Re1 C1 87.14(19) . . ?
C2 Re1 N1 98.27(16) . . ?
C3 Re1 N1 171.56(15) . . ?
C1 Re1 N1 97.79(16) . . ?
C2 Re1 S1 93.71(13) . . ?
C3 Re1 S1 94.91(15) . . ?
C1 Re1 S1 176.27(14) . . ?
N1 Re1 S1 79.81(9) . . ?
C2 Re1 Cl1 176.26(13) . . ?
C3 Re1 Cl1 92.15(15) . . ?
C1 Re1 Cl1 94.25(14) . . ?
N1 Re1 Cl1 80.69(9) . . ?
S1 Re1 Cl1 82.57(4) . . ?
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 O1 1.143(6) . ?
C1 Re1 1.936(5) . ?
C2 O2 1.141(5) . ?
C2 Re1 1.903(5) . ?
C3 O3 1.142(6) . ?
C3 Re1 1.921(5) . ?
C4 C5 1.326(6) . ?
C4 N1 1.406(5) . ?
C4 H4 0.9500 . ?
C5 S2 1.756(4) . ?
C5 S1 1.770(4) . ?
C6 N1 1.332(6) . ?
C6 C36 1.475(7) . ?
C6 C30 1.480(6) . ?
C11 C12 1.526(6) . ?
C11 S1 1.826(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.516(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.529(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 C22 1.519(7) . ?
C21 S2 1.824(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.537(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.518(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C30 C35 1.391(7) . ?
C30 C31 1.397(7) . ?
C31 C32 1.392(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.395(6) . ?
C36 C41 1.402(6) . ?
C37 C38 1.385(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.371(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(6) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
N1 Re1 2.259(4) . ?
S1 Re1 2.4557(11) . ?
Cl1 Re1 2.4875(11) . ?
