A Synthetic Cycle for H2/CO Activation and Allene Synthesis Using Recyclable Zirconium Complexes
Tsukasa Matsuo; Hiroyuki Kawaguchi; Journal of the American Chemical Society 127 (2005) 17198–17199; doi:10.1021/ja0567079

data_4112113
_publ_contact_author_email       hkawa@ims.ac.jp
_publ_contact_author_name        'Hioryuki Kawaguchi'
_publ_section_title
;
 A Synthetic Cycle for H2/CO Activation and Allene Synthesis Using
 Recyclable Zirconium Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17198
_journal_page_last               17199
_journal_paper_doi               10.1021/ja0567079
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C77 H102 O6 Zr2 '
_chemical_formula_sum            'C77 H102 O6 Zr2'
_chemical_formula_weight         1273.85
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2005-08-02
_audit_creation_method           'by CrystalStructure v3.5.1'
_cell_angle_alpha                80.921(7)
_cell_angle_beta                 83.410(8)
_cell_angle_gamma                72.137(6)
_cell_formula_units_Z            2
_cell_length_a                   12.301(3)
_cell_length_b                   14.652(4)
_cell_length_c                   20.832(6)
_cell_measurement_reflns_used    9284
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3520.1(16)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9557
_diffrn_measured_fraction_theta_max 0.9579
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56320
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       prism
_exptl_crystal_F_000             1384.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.67
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     819
_refine_ls_number_reflns         15415
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0018Fo^2^ + 1.6400\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1610
_reflns_number_gt                12576
_reflns_number_total             15439
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0567079si20051104_081758.cif
_cod_data_source_block           '__[(LtBu)Zr]2(m-CHPh)(m-H)2-2a'
_cod_original_cell_volume        3519.9(15)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C77 H102 O6 Zr2 '
_cod_database_code               4112113