Versatile Behavior of Conjugated Diynes with Zirconocene Reactive Species
Bredeau, Stéphane; Ortega, Esteban; Delmas, Geneviève; Richard, Philippe; Fröhlich, Roland; Donnadieu, Bruno; Kehr, Gerald; Pirio, Nadine; Erker, Gerhard; Meunier, Philippe; Organometallics 28 (2009) 181–; doi:10.1021/om800512u

data_4068275
_publ_section_title
;
 Versatile Behavior of Conjugated Diynes with Zirconocene Reactive Species
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              181
_journal_paper_doi               10.1021/om800512u
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C52 H64 Si4 Zr2'
_chemical_formula_weight         983.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.83(1)
_cell_angle_beta                 98.08(1)
_cell_angle_gamma                95.16(1)
_cell_formula_units_Z            2
_cell_length_a                   10.071(1)
_cell_length_b                   16.353(1)
_cell_length_c                   16.588(1)
_cell_measurement_reflns_used    27243
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      0.41
_cell_volume                     2549.1(4)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27654
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.9241
_exptl_absorpt_correction_T_min  0.8349
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         12465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0526
_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/[\s^2^(Fo^2^)+(0.0617P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                7723
_reflns_number_total             12465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800512u_si_001.cif
_cod_data_source_block           8b_9b_CCDC635422
_cod_original_cell_volume        2549.1(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4068275