Selective Linear Triene Formation from Different Alkynes using Zr/Cu system
Ken-ichiro Kanno; Eri Igarashi; Lishan Zhou; Kiyohiko Nakajima; Tamotsu Takahashi; Journal of the American Chemical Society 130 (2008) 5624–5625; doi:10.1021/ja8000387

data_4107720
_publ_section_title
;
 Selective Linear Triene Formation from Different Alkynes using Zr/Cu
 system
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5624
_journal_page_last               5625
_journal_paper_doi               10.1021/ja8000387
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C35 H35 Cl O6 S '
_chemical_formula_sum            'C35 H35 Cl O6 S'
_chemical_formula_weight         619.17
_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                 92.919(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.462(3)
_cell_length_b                   20.401(5)
_cell_length_c                   19.553(8)
_cell_measurement_reflns_used    21827
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3371(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31472
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       prism
_exptl_crystal_F_000             1304.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.78
_refine_diff_density_min         -1.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     519
_refine_ls_number_reflns         19300
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.0024
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 1.9000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0621
_reflns_number_gt                19157
_reflns_number_total             7688
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja8000387-file004.cif
_cod_data_source_block           '_tt71r'
_cod_original_cell_volume        3371.0(19)
_cod_original_formula_sum        'C35 H35 Cl O6 S '
_cod_database_code               4107720