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_4068273
_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         'C34 H28 O S Zr'
_chemical_formula_sum            'C34 H28 O S Zr'
_chemical_formula_weight         575.84
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.021(16)
_cell_angle_beta                 98.960(16)
_cell_angle_gamma                89.969(16)
_cell_formula_units_Z            4
_cell_length_a                   12.748(2)
_cell_length_b                   8.0431(15)
_cell_length_c                   30.174(6)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      23.0
_cell_measurement_theta_min      2.0
_cell_volume                     3056.1(10)
_computing_cell_refinement       'Crysalis Software Oxford Diffraction'
_computing_data_collection       'Crysalis Software Oxford Diffraction'
_computing_data_reduction        'Crysalis Software Oxford Diffraction'
_computing_molecular_graphics    Ortep3
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Crysalis Software Oxford Diffraction'
_diffrn_measurement_method       ' Phi, Omega Scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.1520
_diffrn_reflns_av_sigmaI/netI    0.1980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            16419
_diffrn_reflns_theta_full        23.20
_diffrn_reflns_theta_max         23.20
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.8683
_exptl_absorpt_correction_T_min  0.9585
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4369
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1729
_refine_ls_R_factor_gt           0.1001
_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^)+(0.1273P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2482
_refine_ls_wR_factor_ref         0.2787
_reflns_number_gt                2067
_reflns_number_total             4369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800512u_si_001.cif
_cod_data_source_block           11b_CCDC635391
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4068273