Characterization of theEIsomer of Tetrasubstituted [5]Cumulene and Trapping of theZIsomer as a Zirconocene Complex
Suzuki, Noriyuki; Ohara, Nozomu; Nishimura, Kosuke; Sakaguchi, Yoshio; Nanbu, Shinkoh; Fukui, Sohei; Nagao, Hirotaka; Masuyama, Yoshiro; Organometallics 30 (2011) 3544–; doi:10.1021/om2002427

data_4064648
_publ_section_title
;
 Characterization of theEIsomer of Tetrasubstituted [5]Cumulene and
 Trapping of theZIsomer as a Zirconocene Complex
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3544
_journal_paper_doi               10.1021/om2002427
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C26 H28 '
_chemical_formula_sum            'C26 H28'
_chemical_formula_weight         340.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 112.655(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   12.904(12)
_cell_length_b                   5.978(5)
_cell_length_c                   13.979(13)
_cell_measurement_reflns_used    2319
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     995.1(16)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.718
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4938
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.55
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       0.006(5)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1646
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0854P)^2^+0.6843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1822
_reflns_number_gt                1176
_reflns_number_total             1646
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om2002427_si_005.cif
_cod_data_source_block           '__no100511'
_cod_original_cell_volume        995.1(15)
_cod_original_formula_sum        'C26 H28 '
_cod_database_code               4064648