Reaction of 1-Zirconacyclopent-3-yne with "Zirconocene": Synthesis and Structure of Bimetallic 1,2,3-Butatriene Complexes
Suzuki, Noriyuki; Watanabe, Takaaki; Iwasaki, Masakazu; Chihara, Teiji; Organometallics 24 (2005) 2065–2069; doi:10.1021/om049288h

data_1100829
_publ_section_title
;
 Reaction of 1-Zirconacyclopent-3-yne with "Zirconocene":
 Synthesis and Structure of Bimetallic 1,2,3-Butatriene Complexes
;
_journal_coden_ASTM              ORGND7
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2065
_journal_page_last               2069
_journal_paper_doi               10.1021/om049288h
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C24 H24 Zr2 '
_chemical_formula_sum            'C24 H24 Zr2'
_chemical_formula_weight         494.89
_chemical_melting_point          ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.116(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7249(6)
_cell_length_b                   7.9789(6)
_cell_length_c                   13.8141(8)
_cell_measurement_reflns_used    25483
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.5
_cell_volume                     961.5(1)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9906
_diffrn_measured_fraction_theta_max 0.9906
_diffrn_measurement_device_type  'Rigaku RAXIS-CS Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8284
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.76
_refine_diff_density_min         -1.21
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.575
_refine_ls_hydrogen_treatment    ?
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1687
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                1511
_reflns_number_total             1687
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_duplicate_entry             4060461
_cod_original_formula_sum        'C24 H24 Zr2 '
_cod_database_code               1100829