#------------------------------------------------------------------------------
#$Date: 2022-10-18 02:03:05 +0300 (Tue, 18 Oct 2022) $
#$Revision: 278620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/15/7711502.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_7711502
loop_
_publ_author_name
'Douib, Haiet'
'Flores Gonzalez, Jessica'
'Speed, Saskia'
'Montigaud, Vincent'
'Lefeuvre, Bertrand'
'Dorcet, Vincent'
'Riobé, François'
'Maury, Olivier'
'Gouasmia, Abdelkrim'
'Le Guennic, Boris'
'Cador, Olivier'
'Pointillart, Fabrice'
_publ_section_title
;
 Modulation of the magnetic and photophysical properties in 3d--4f and
 4f--4f′ heterobimetallic complexes involving a
 tetrathiafulvalene-based ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02375J
_journal_year                    2022
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C31 H31 Cu F6 N1 O3 S6'
_chemical_formula_sum            'C31 H31 Cu F6 N O3 S6'
_chemical_formula_weight         863.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2018-08-31 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                113.594(6)
_cell_angle_beta                 107.762(6)
_cell_angle_gamma                93.416(6)
_cell_formula_units_Z            2
_cell_length_a                   9.7341(18)
_cell_length_b                   13.820(3)
_cell_length_c                   15.588(3)
_cell_measurement_reflns_used    5869
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      2.63
_cell_measurement_wavelength     0.71073
_cell_volume                     1790.0(6)
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_av_unetI/netI     0.0814
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36206
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.444
_diffrn_reflns_theta_min         2.216
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       stick
_exptl_crystal_F_000             882
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.010
_refine_diff_density_min         -1.548
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8146
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0971P)²+6.7616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.2126
_reflns_number_gt                5127
_reflns_number_total             8146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt02375j2.cif
_cod_data_source_block           HD11
_cod_original_formula_sum        'C31 H31 Cu F6 N1 O3 S6'
_cod_database_code               7711502
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9905(13) 0.1811(10) 0.5786(9) 0.104(4) Uani 1 1 d . . . . .
H1A H 1.0018 0.2396 0.6418 0.156 Uiso 1 1 calc R U . . .
H1B H 0.8875 0.1541 0.5384 0.156 Uiso 1 1 calc R U . . .
H1C H 1.0328 0.1243 0.5900 0.156 Uiso 1 1 calc R U . . .
C2 C 1.0685(11) 0.2210(7) 0.5242(8) 0.074(3) Uani 1 1 d . . . . .
H2A H 1.0266 0.2798 0.5153 0.089 Uiso 1 1 calc R U . . .
H2B H 1.1716 0.2501 0.5668 0.089 Uiso 1 1 calc R U . . .
C3 C 1.0606(11) 0.1413(7) 0.4277(7) 0.074(3) Uani 1 1 d . . . . .
H3A H 0.9576 0.1121 0.3850 0.089 Uiso 1 1 calc R U . . .
H3B H 1.1028 0.0825 0.4365 0.089 Uiso 1 1 calc R U . . .
C4 C 1.0580(7) 0.2878(5) 0.3460(5) 0.0364(14) Uani 1 1 d . . . . .
C5 C 1.1099(7) 0.3950(5) 0.3988(4) 0.0320(13) Uani 1 1 d . . . . .
C6 C 1.2919(8) 0.5950(6) 0.5311(5) 0.0499(18) Uani 1 1 d . . . . .
H6A H 1.2880 0.6094 0.4745 0.060 Uiso 1 1 calc R U . . .
H6B H 1.2095 0.6178 0.5508 0.060 Uiso 1 1 calc R U . . .
C7 C 1.4333(9) 0.6565(8) 0.6163(6) 0.072(3) Uani 1 1 d . . . . .
H7A H 1.5156 0.6322 0.5973 0.087 Uiso 1 1 calc R U . . .
H7B H 1.4358 0.6440 0.6737 0.087 Uiso 1 1 calc R U . . .
C8 C 1.4467(12) 0.7787(8) 0.6445(8) 0.102(4) Uani 1 1 d . . . . .
H8A H 1.5377 0.8183 0.6994 0.154 Uiso 1 1 calc R U . . .
H8B H 1.4451 0.7907 0.5878 0.154 Uiso 1 1 calc R U . . .
H8C H 1.3655 0.8026 0.6639 0.154 Uiso 1 1 calc R U . . .
C9 C 0.8524(6) 0.3726(5) 0.2702(4) 0.0301(12) Uani 1 1 d . . . . .
C10 C 0.7327(6) 0.3921(5) 0.2146(4) 0.0287(12) Uani 1 1 d . . . . .
C11 C 0.4781(6) 0.3743(4) 0.0837(4) 0.0234(11) Uani 1 1 d . . . . .
C12 C 0.5401(6) 0.4860(4) 0.1390(4) 0.0233(11) Uani 1 1 d . . . . .
C13 C 0.4676(6) 0.5628(4) 0.1200(4) 0.0224(11) Uani 1 1 d . . . . .
H13 H 0.5093 0.6362 0.1559 0.027 Uiso 1 1 calc R U . . .
C14 C 0.3296(6) 0.5240(4) 0.0446(4) 0.0224(11) Uani 1 1 d . . . . .
C15 C 0.2650(6) 0.4127(4) -0.0100(4) 0.0213(11) Uani 1 1 d . . . . .
C16 C 0.3398(6) 0.3358(4) 0.0087(4) 0.0226(11) Uani 1 1 d . . . . .
H16 H 0.2986 0.2624 -0.0275 0.027 Uiso 1 1 calc R U . . .
C17 C 0.1134(6) 0.4990(4) -0.0639(4) 0.0230(11) Uani 1 1 d . . . . .
C18 C -0.0096(6) 0.5343(4) -0.1164(4) 0.0229(11) Uani 1 1 d . . . . .
C19 C -0.1388(6) 0.4672(4) -0.1908(4) 0.0270(12) Uani 1 1 d . . . . .
H19 H -0.1545 0.3930 -0.2120 0.032 Uiso 1 1 calc R U . . .
C20 C -0.2451(6) 0.5139(5) -0.2333(4) 0.0291(12) Uani 1 1 d . . . . .
H20 H -0.3343 0.4710 -0.2828 0.035 Uiso 1 1 calc R U . . .
C21 C -0.2180(6) 0.6247(5) -0.2016(4) 0.0318(13) Uani 1 1 d . . . . .
H21 H -0.2880 0.6567 -0.2300 0.038 Uiso 1 1 calc R U . . .
C22 C -0.0850(6) 0.6867(5) -0.1270(4) 0.0286(12) Uani 1 1 d . . . . .
H22 H -0.0663 0.7610 -0.1055 0.034 Uiso 1 1 calc R U . . .
C23 C 0.2439(7) 1.0287(5) 0.0265(5) 0.0399(15) Uani 1 1 d . . . . .
C24 C 0.2877(6) 0.9385(4) 0.0552(4) 0.0295(12) Uani 1 1 d . . . . .
C25 C 0.4293(7) 0.9571(5) 0.1219(5) 0.0361(14) Uani 1 1 d . . . . .
H25 H 0.4933 1.0224 0.1453 0.043 Uiso 1 1 calc R U . . .
C26 C 0.4782(6) 0.8826(4) 0.1546(5) 0.0309(13) Uani 1 1 d . . . . .
C27 C 0.6343(7) 0.9125(5) 0.2321(5) 0.0405(15) Uani 1 1 d . . . . .
C28 C 0.0897(11) 0.8648(8) 0.1998(6) 0.076(3) Uani 1 1 d . . . . .
H28A H 0.0472 0.8662 0.2482 0.114 Uiso 1 1 calc R U . . .
H28B H 0.1826 0.9153 0.2333 0.114 Uiso 1 1 calc R U . . .
H28C H 0.0242 0.8843 0.1522 0.114 Uiso 1 1 calc R U . . .
C29 C -0.4967(15) 0.2466(7) -0.3918(9) 0.117(3) Uani 1 1 d D . . . .
H29A H -0.5776 0.2810 -0.4068 0.176 Uiso 1 1 calc R U . . .
H29B H -0.4664 0.2595 -0.3228 0.176 Uiso 1 1 calc R U . . .
H29C H -0.4156 0.2756 -0.4033 0.176 Uiso 1 1 calc R U . . .
C30 C -0.5425(13) 0.1313(8) -0.4559(9) 0.117(3) Uani 1 1 d D . . . .
H30A H -0.5771 0.1218 -0.5246 0.140 Uiso 1 1 calc R U . . .
H30B H -0.6275 0.1058 -0.4447 0.140 Uiso 1 1 calc R U . . .
C31 C -0.4356(14) 0.0539(8) -0.4492(10) 0.117(3) Uani 1 1 d D . . . .
H31A H -0.4104 0.0460 -0.3875 0.140 Uiso 1 1 calc R U . . .
H31B H -0.3473 0.0715 -0.4611 0.140 Uiso 1 1 calc R U . . .
N3 N 0.2303(5) 0.5779(3) 0.0090(3) 0.0225(9) Uani 1 1 d . . . . .
N2 N 0.0173(5) 0.6427(4) -0.0850(3) 0.0252(10) Uani 1 1 d . . . . .
N1 N 0.1271(5) 0.3991(3) -0.0784(3) 0.0236(9) Uani 1 1 d . . . . .
O1 O 0.4093(4) 0.7910(3) 0.1318(3) 0.0305(9) Uani 1 1 d . . . . .
O2 O 0.1877(4) 0.8570(3) 0.0171(3) 0.0303(9) Uani 1 1 d . . . . .
O3 O 0.1092(4) 0.7727(4) 0.1554(4) 0.0364(11) Uani 1 1 d . . . . .
F1 F 0.1157(5) 1.0005(4) -0.0452(4) 0.0715(14) Uani 1 1 d . . . . .
F2 F 0.3389(6) 1.0607(5) -0.0069(5) 0.097(2) Uani 1 1 d . . . . .
F3 F 0.2420(8) 1.1131(4) 0.1021(4) 0.108(2) Uani 1 1 d . . . . .
F4 F 0.6920(5) 0.8308(4) 0.2308(4) 0.091(2) Uani 1 1 d . . . . .
F5 F 0.7275(6) 0.9737(6) 0.2191(5) 0.124(3) Uani 1 1 d . . . . .
F6 F 0.6398(6) 0.9701(6) 0.3208(4) 0.115(3) Uani 1 1 d . . . . .
Cu1 Cu 0.20970(7) 0.72303(5) 0.02958(5) 0.0244(2) Uani 1 1 d . . . . .
S1 S 1.2788(2) 0.45312(16) 0.49561(15) 0.0535(5) Uani 1 1 d . . . . .
S2 S 1.1557(2) 0.19070(16) 0.36193(15) 0.0568(5) Uani 1 1 d . . . . .
S3 S 0.88076(17) 0.24250(12) 0.25204(12) 0.0353(4) Uani 1 1 d . . . . .
S4 S 0.99556(16) 0.47817(12) 0.36769(11) 0.0319(3) Uani 1 1 d . . . . .
S5 S 0.71147(16) 0.52398(11) 0.23549(11) 0.0309(3) Uani 1 1 d . . . . .
S6 S 0.58665(16) 0.28863(11) 0.11691(11) 0.0312(3) Uani 1 1 d . . . . .
H3 H 0.040(8) 0.734(6) 0.148(5) 0.050 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'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3200 1.2650 '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'
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
C3 C2 C1 115.7(9) . . ?
C2 C3 S2 115.3(6) . . ?
C5 C4 S2 124.5(5) . . ?
C5 C4 S3 117.7(4) . . ?
S2 C4 S3 117.8(4) . . ?
C4 C5 S1 123.7(5) . . ?
C4 C5 S4 117.0(5) . . ?
S1 C5 S4 119.3(4) . . ?
C7 C6 S1 109.6(6) . . ?
C6 C7 C8 109.4(8) . . ?
C10 C9 S4 121.3(5) . . ?
C10 C9 S3 123.9(5) . . ?
S4 C9 S3 114.8(3) . . ?
C9 C10 S6 122.6(5) . . ?
C9 C10 S5 121.8(5) . . ?
S6 C10 S5 115.6(3) . . ?
C16 C11 C12 121.5(5) . . ?
C16 C11 S6 122.7(4) . . ?
C12 C11 S6 115.8(4) . . ?
C13 C12 C11 122.0(5) . . ?
C13 C12 S5 121.1(4) . . ?
C11 C12 S5 116.8(4) . . ?
C14 C13 C12 116.3(5) . . ?
N3 C14 C13 130.6(5) . . ?
N3 C14 C15 107.1(5) . . ?
C13 C14 C15 122.3(5) . . ?
N1 C15 C16 129.9(5) . . ?
N1 C15 C14 109.0(4) . . ?
C16 C15 C14 121.0(5) . . ?
C11 C16 C15 116.8(5) . . ?
N1 C17 N3 115.1(5) . . ?
N1 C17 C18 128.5(5) . . ?
N3 C17 C18 116.4(4) . . ?
N2 C18 C19 122.4(5) . . ?
N2 C18 C17 112.4(5) . . ?
C19 C18 C17 125.2(5) . . ?
C18 C19 C20 117.9(5) . . ?
C21 C20 C19 119.9(5) . . ?
C22 C21 C20 118.9(5) . . ?
N2 C22 C21 121.7(5) . . ?
F3 C23 F1 107.8(6) . . ?
F3 C23 F2 106.3(6) . . ?
F1 C23 F2 105.4(6) . . ?
F3 C23 C24 111.9(6) . . ?
F1 C23 C24 113.8(5) . . ?
F2 C23 C24 111.2(5) . . ?
O2 C24 C25 127.7(5) . . ?
O2 C24 C23 114.7(5) . . ?
C25 C24 C23 117.5(5) . . ?
C26 C25 C24 122.1(5) . . ?
O1 C26 C25 128.4(6) . . ?
O1 C26 C27 113.2(5) . . ?
C25 C26 C27 118.4(5) . . ?
F6 C27 F4 108.8(7) . . ?
F6 C27 F5 103.4(7) . . ?
F4 C27 F5 105.5(7) . . ?
F6 C27 C26 112.2(6) . . ?
F4 C27 C26 114.0(5) . . ?
F5 C27 C26 112.3(6) . . ?
C29 C30 C31 121.6(9) . . ?
C30 C31 C31 91.3(10) . 2_454 ?
C17 N3 C14 104.7(4) . . ?
C17 N3 Cu1 114.9(3) . . ?
C14 N3 Cu1 140.3(4) . . ?
C22 N2 C18 119.2(5) . . ?
C22 N2 Cu1 126.2(4) . . ?
C18 N2 Cu1 114.5(3) . . ?
C17 N1 C15 103.9(4) . . ?
C26 O1 Cu1 124.4(4) . . ?
C24 O2 Cu1 125.5(4) . . ?
C28 O3 Cu1 124.2(4) . . ?
N3 Cu1 O2 166.10(18) . . ?
N3 Cu1 O1 94.42(17) . . ?
O2 Cu1 O1 91.15(16) . . ?
N3 Cu1 N2 81.67(18) . . ?
O2 Cu1 N2 91.53(17) . . ?
O1 Cu1 N2 173.40(18) . . ?
N3 Cu1 O3 101.25(16) . . ?
O2 Cu1 O3 91.45(15) . . ?
O1 Cu1 O3 90.22(16) . . ?
N2 Cu1 O3 95.74(17) . . ?
C5 S1 C6 103.5(3) . . ?
C4 S2 C3 101.6(4) . . ?
C9 S3 C4 94.8(3) . . ?
C5 S4 C9 95.7(3) . . ?
C12 S5 C10 95.8(3) . . ?
C10 S6 C11 95.9(3) . . ?
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 1.523(13) . ?
C2 C3 1.441(13) . ?
C3 S2 1.854(10) . ?
C4 C5 1.344(9) . ?
C4 S2 1.745(6) . ?
C4 S3 1.763(6) . ?
C5 S1 1.728(6) . ?
C5 S4 1.750(6) . ?
C6 C7 1.491(10) . ?
C6 S1 1.796(8) . ?
C7 C8 1.551(14) . ?
C9 C10 1.338(8) . ?
C9 S4 1.753(6) . ?
C9 S3 1.757(6) . ?
C10 S6 1.754(6) . ?
C10 S5 1.756(6) . ?
C11 C16 1.385(8) . ?
C11 C12 1.414(7) . ?
C11 S6 1.758(5) . ?
C12 C13 1.388(7) . ?
C12 S5 1.747(5) . ?
C13 C14 1.386(7) . ?
C14 N3 1.374(6) . ?
C14 C15 1.413(7) . ?
C15 N1 1.382(7) . ?
C15 C16 1.398(7) . ?
C17 N1 1.330(6) . ?
C17 N3 1.359(7) . ?
C17 C18 1.460(7) . ?
C18 N2 1.357(7) . ?
C18 C19 1.378(8) . ?
C19 C20 1.389(8) . ?
C20 C21 1.387(8) . ?
C21 C22 1.383(8) . ?
C22 N2 1.335(7) . ?
C23 F3 1.291(8) . ?
C23 F1 1.304(8) . ?
C23 F2 1.324(8) . ?
C23 C24 1.527(8) . ?
C24 O2 1.245(7) . ?
C24 C25 1.384(8) . ?
C25 C26 1.370(8) . ?
C26 O1 1.254(7) . ?
C26 C27 1.531(8) . ?
C27 F6 1.271(8) . ?
C27 F4 1.286(7) . ?
C27 F5 1.319(8) . ?
C28 O3 1.241(10) . ?
C29 C30 1.451(8) . ?
C30 C31 1.548(9) . ?
C31 C31 1.73(2) 2_454 ?
N3 Cu1 1.933(4) . ?
N2 Cu1 2.014(5) . ?
O1 Cu1 1.973(4) . ?
O2 Cu1 1.955(4) . ?
O3 Cu1 2.334(5) . ?
