New zirconium-mediated approach toward regio- and stereocontrolled synthesis of trans-enediynes.
Liu, Yuanhong; Gao, Hongjun; Organic letters 8 (2006) 309–311; doi:10.1021/ol052706+

data_1516745
_publ_section_title
;
 New zirconium-mediated approach toward regio- and stereocontrolled
 synthesis of trans-enediynes.
;
_journal_issue                   2
_journal_name_full               'Organic letters'
_journal_page_first              309
_journal_page_last               311
_journal_paper_doi               10.1021/ol052706+
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C38 H42 O2 Si2'
_chemical_formula_weight         586.90
_space_group_IT_number           14
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_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                90.00
_cell_angle_beta                 107.840(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.596(2)
_cell_length_b                   7.5959(9)
_cell_length_c                   12.4831(14)
_cell_measurement_reflns_used    2095
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      47.580
_cell_measurement_theta_min      6.366
_cell_volume                     1768.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75279
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.368
_exptl_crystal_size_min          0.202
_refine_diff_density_max         0.172
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         3840
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0748
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                2305
_reflns_number_total             3840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol052706%2Bsi20051108_090801.cif
_cod_data_source_block           cd25296
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1768.7(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1516745