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_4068274
_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_moiety         'C28 H19 Sb'
_chemical_formula_sum            'C28 H19 Sb'
_chemical_formula_weight         477.18
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.0150(10)
_cell_angle_beta                 83.5520(10)
_cell_angle_gamma                81.4450(10)
_cell_formula_units_Z            4
_cell_length_a                   10.4651(2)
_cell_length_b                   10.8893(3)
_cell_length_c                   18.5233(5)
_cell_measurement_reflns_used    7040
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1
_cell_volume                     2068.88(9)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius,1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett, 1996)'
_computing_publication_material  'SHELXL97 and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_method       '\f scans (\k = 0) + additional \w scans'
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.1106
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15609
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.344
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         9372
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                5762
_reflns_number_total             9372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800512u_si_001.cif
_cod_data_source_block           12_CCDC634729
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4068274