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#$Date: 2024-07-05 19:03:24 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/60/7716039.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_7716039
loop_
_publ_author_name
'Romero, Nuria'
'Chavagnan, Thierry'
'Roisnel, Thierry'
'Welle, Alexandre'
'Kirillov, Evgueni'
'Carpentier, Jean-François'
_publ_section_title
;
 Dinuclear group IV metal complexes based on a
 bis(indenyl)-(E/Z)-stilbene platform: a potential prototype
 of "photoswitchable" catalysts for olefin polymerization.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9452
_journal_page_last               9466
_journal_paper_doi               10.1039/d4dt00498a
_journal_volume                  53
_journal_year                    2024
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C34 H28'
_chemical_formula_sum            'C34 H28'
_chemical_formula_weight         436.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2024-02-19 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.605(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0376(7)
_cell_length_b                   7.4582(4)
_cell_length_c                   14.0803(6)
_cell_measurement_reflns_used    6506
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.09
_cell_measurement_wavelength     0.71073
_cell_volume                     1264.04(11)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2023)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0593485
_diffrn_orient_matrix_UB_12      0.0653397
_diffrn_orient_matrix_UB_13      0.0351301
_diffrn_orient_matrix_UB_21      0.0568073
_diffrn_orient_matrix_UB_22      0.0856265
_diffrn_orient_matrix_UB_23      0.0255828
_diffrn_orient_matrix_UB_31      -0.0123528
_diffrn_orient_matrix_UB_32      0.0798525
_diffrn_orient_matrix_UB_33      -0.0561780
_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  0.0504
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10774
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_min         2.894
_diffrn_source_current           1.0
_diffrn_source_power             50.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0473P)²+0.4817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1335
_reflns_number_gt                2381
_reflns_number_total             2894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt00498a2.cif
_cod_data_source_block           TC1010
_cod_depositor_comments
'Adding full bibliography for 7716039--7716046.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7716039
loop_
_space_group_symop_operation_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_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 0.54048(11) 0.46074(19) 0.52445(10) 0.0296(3) Uani 1 1 d . . . . .
H1 H 0.571257 0.355161 0.497667 0.036 Uiso 1 1 calc R U . . .
C2 C 0.58757(11) 0.51986(18) 0.61567(10) 0.0271(3) Uani 1 1 d . . . . .
C3 C 0.54220(12) 0.6627(2) 0.66745(11) 0.0347(3) Uani 1 1 d . . . . .
H3 H 0.483184 0.730575 0.640222 0.042 Uiso 1 1 calc R U . . .
C4 C 0.58127(14) 0.7066(2) 0.75683(12) 0.0406(4) Uani 1 1 d . . . . .
H4 H 0.549632 0.804572 0.790142 0.049 Uiso 1 1 calc R U . . .
C5 C 0.66648(14) 0.6083(2) 0.79813(11) 0.0416(4) Uani 1 1 d . . . . .
H5 H 0.692251 0.636446 0.860376 0.050 Uiso 1 1 calc R U . . .
C6 C 0.71389(13) 0.4686(2) 0.74795(10) 0.0357(3) Uani 1 1 d . . . . .
H6 H 0.772697 0.401719 0.776239 0.043 Uiso 1 1 calc R U . . .
C7 C 0.67698(11) 0.42420(18) 0.65673(9) 0.0265(3) Uani 1 1 d . . . . .
C8 C 0.73355(10) 0.27555(18) 0.60516(9) 0.0256(3) Uani 1 1 d . . . . .
C9 C 0.72666(12) 0.09778(19) 0.63713(10) 0.0321(3) Uani 1 1 d . . . . .
H9 H 0.683430 0.071052 0.691381 0.039 Uiso 1 1 calc R U . . .
C10 C 0.78187(13) -0.0397(2) 0.59092(11) 0.0362(4) Uani 1 1 d . . . . .
H10 H 0.774541 -0.159474 0.612975 0.043 Uiso 1 1 calc R U . . .
C11 C 0.84790(12) -0.00399(19) 0.51256(11) 0.0331(3) Uani 1 1 d . . . . .
H11 H 0.886751 -0.097926 0.481706 0.040 Uiso 1 1 calc R U . . .
C12 C 0.85593(11) 0.17125(19) 0.48035(9) 0.0273(3) Uani 1 1 d . . . . .
C13 C 0.79818(10) 0.30971(18) 0.52603(9) 0.0246(3) Uani 1 1 d . . . . .
C14 C 0.82383(12) 0.48442(19) 0.47707(10) 0.0288(3) Uani 1 1 d . . . . .
H14A H 0.859657 0.570265 0.521414 0.035 Uiso 1 1 calc R U . . .
H14B H 0.755604 0.539508 0.450181 0.035 Uiso 1 1 calc R U . . .
C15 C 0.90252(11) 0.4291(2) 0.39944(9) 0.0314(3) Uani 1 1 d . . . . .
C16 C 0.91946(11) 0.2516(2) 0.40303(10) 0.0316(3) Uani 1 1 d . . . . .
H16 H 0.966171 0.186826 0.361241 0.038 Uiso 1 1 calc R U . . .
C17 C 0.95086(14) 0.5610(3) 0.33153(11) 0.0429(4) Uani 1 1 d . . . . .
H17A H 1.000354 0.498482 0.287722 0.064 Uiso 1 1 calc R U . . .
H17B H 0.993079 0.651854 0.366899 0.064 Uiso 1 1 calc R U . . .
H17C H 0.890857 0.619082 0.295406 0.064 Uiso 1 1 calc R U . . .
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'
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
C1 C1 C2 126.75(17) 3_666 . ?
C1 C1 H1 116.6 3_666 . ?
C2 C1 H1 116.6 . . ?
C3 C2 C7 118.05(13) . . ?
C3 C2 C1 122.27(12) . . ?
C7 C2 C1 119.56(12) . . ?
C4 C3 C2 121.57(14) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 120.13(14) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 119.45(15) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C7 121.28(14) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C2 119.46(13) . . ?
C6 C7 C8 118.78(12) . . ?
C2 C7 C8 121.75(12) . . ?
C13 C8 C9 117.79(12) . . ?
C13 C8 C7 121.05(12) . . ?
C9 C8 C7 121.12(12) . . ?
C10 C9 C8 121.18(13) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 120.68(14) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 118.80(13) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C13 120.43(13) . . ?
C11 C12 C16 131.83(13) . . ?
C13 C12 C16 107.72(12) . . ?
C8 C13 C12 121.10(13) . . ?
C8 C13 C14 130.12(12) . . ?
C12 C13 C14 108.74(12) . . ?
C13 C14 C15 103.18(11) . . ?
C13 C14 H14A 111.1 . . ?
C15 C14 H14A 111.1 . . ?
C13 C14 H14B 111.1 . . ?
C15 C14 H14B 111.1 . . ?
H14A C14 H14B 109.1 . . ?
C16 C15 C17 127.89(14) . . ?
C16 C15 C14 109.78(13) . . ?
C17 C15 C14 122.33(14) . . ?
C15 C16 C12 110.58(13) . . ?
C15 C16 H16 124.7 . . ?
C12 C16 H16 124.7 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
C1 C1 1.324(3) 3_666 ?
C1 C2 1.466(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.4045(19) . ?
C2 C7 1.4100(18) . ?
C3 C4 1.378(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.4935(18) . ?
C8 C13 1.3892(19) . ?
C8 C9 1.4028(19) . ?
C9 C10 1.388(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.4046(18) . ?
C12 C16 1.465(2) . ?
C13 C14 1.5077(18) . ?
C14 C15 1.5112(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.341(2) . ?
C15 C17 1.494(2) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C1 C2 C3 6.7(3) 3_666 . . . ?
C1 C1 C2 C7 -177.56(18) 3_666 . . . ?
C7 C2 C3 C4 -1.6(2) . . . . ?
C1 C2 C3 C4 174.24(14) . . . . ?
C2 C3 C4 C5 -0.6(2) . . . . ?
C3 C4 C5 C6 1.6(3) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
C5 C6 C7 C2 -1.8(2) . . . . ?
C5 C6 C7 C8 178.28(14) . . . . ?
C3 C2 C7 C6 2.8(2) . . . . ?
C1 C2 C7 C6 -173.18(13) . . . . ?
C3 C2 C7 C8 -177.35(12) . . . . ?
C1 C2 C7 C8 6.7(2) . . . . ?
C6 C7 C8 C13 -111.16(15) . . . . ?
C2 C7 C8 C13 68.96(17) . . . . ?
C6 C7 C8 C9 66.38(18) . . . . ?
C2 C7 C8 C9 -113.50(15) . . . . ?
C13 C8 C9 C10 -0.5(2) . . . . ?
C7 C8 C9 C10 -178.07(13) . . . . ?
C8 C9 C10 C11 1.5(2) . . . . ?
C9 C10 C11 C12 -1.2(2) . . . . ?
C10 C11 C12 C13 -0.1(2) . . . . ?
C10 C11 C12 C16 178.16(14) . . . . ?
C9 C8 C13 C12 -0.86(19) . . . . ?
C7 C8 C13 C12 176.76(12) . . . . ?
C9 C8 C13 C14 -178.27(13) . . . . ?
C7 C8 C13 C14 -0.7(2) . . . . ?
C11 C12 C13 C8 1.2(2) . . . . ?
C16 C12 C13 C8 -177.50(11) . . . . ?
C11 C12 C13 C14 179.08(12) . . . . ?
C16 C12 C13 C14 0.41(14) . . . . ?
C8 C13 C14 C15 177.39(13) . . . . ?
C12 C13 C14 C15 -0.27(14) . . . . ?
C13 C14 C15 C16 0.01(15) . . . . ?
C13 C14 C15 C17 -179.95(13) . . . . ?
C17 C15 C16 C12 -179.80(14) . . . . ?
C14 C15 C16 C12 0.24(16) . . . . ?
C11 C12 C16 C15 -178.87(14) . . . . ?
C13 C12 C16 C15 -0.42(15) . . . . ?
