Dinuclear group IV metal complexes based on a bis(indenyl)-(<i>E</i>/<i>Z</i>)-stilbene platform: a potential prototype of "photoswitchable" catalysts for olefin polymerization.
Romero, Nuria; Chavagnan, Thierry; Roisnel, Thierry; Welle, Alexandre; Kirillov, Evgueni; Carpentier, Jean-François; Dalton transactions (Cambridge, England : 2003) 53 (2024) 9452–9466; doi:10.1039/d4dt00498a

data_7716046
_publ_section_title
;
 Dinuclear group IV metal complexes based on a
 bis(indenyl)-(<i>E</i>/<i>Z</i>)-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         'C54 H56 Cl4 Zr2, 3(C7 H8) [+ solvent]'
_chemical_formula_sum            'C75 H80 Cl4 Zr2'
_chemical_formula_weight         1305.63
_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   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                118.098(2)
_cell_angle_beta                 103.060(3)
_cell_angle_gamma                90.216(2)
_cell_formula_units_Z            2
_cell_length_a                   15.2349(11)
_cell_length_b                   16.0237(11)
_cell_length_c                   16.3054(12)
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.56
_cell_measurement_wavelength     0.71073
_cell_volume                     3392.3(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0364536
_diffrn_orient_matrix_UB_12      0.0508336
_diffrn_orient_matrix_UB_13      0.0343633
_diffrn_orient_matrix_UB_21      -0.0323191
_diffrn_orient_matrix_UB_22      -0.0034046
_diffrn_orient_matrix_UB_23      -0.0623397
_diffrn_orient_matrix_UB_31      -0.0473583
_diffrn_orient_matrix_UB_32      -0.0499287
_diffrn_orient_matrix_UB_33      -0.0105619
_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  0.0470
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            73247
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         2.514
_diffrn_source_current           1.0
_diffrn_source_power             50.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       prism
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.382
_refine_diff_density_min         -1.729
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         15572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+7.9788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                12535
_reflns_number_total             15572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt00498a2.cif
_cod_data_source_block           NR2036
_cod_depositor_comments
'Adding full bibliography for 7716039--7716046.cif.'
_cod_database_code               7716046
_shelx_res_checksum              15323
_shelx_fab_checksum              73556