Stereoselective Synthesis of meso-1,5-Cyclodecadiynes
Gagik G. Melikyan; Ryan Spencer; Edwin Abedi; Journal of Organic Chemistry 74 (2009) 8541–8546; doi:10.1021/jo901404f

data_4024979
_publ_section_title
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Stereoselective Synthesis of meso-1,5-Cyclodecadiynes
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_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8541
_journal_page_last               8546
_journal_paper_doi               10.1021/jo901404f
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C38.38 H28.77 Cl0.77 Co4 O16'
_chemical_formula_sum            'C38.38 H28.77 Cl0.77 Co4 O16'
_chemical_formula_weight         1009.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.142(6)
_cell_angle_beta                 80.899(6)
_cell_angle_gamma                79.827(7)
_cell_formula_units_Z            4
_cell_length_a                   13.737(6)
_cell_length_b                   17.351(7)
_cell_length_c                   18.478(7)
_cell_measurement_reflns_used    1029
_cell_measurement_temperature    172(2)
_cell_measurement_theta_max      20.106
_cell_measurement_theta_min      2.284
_cell_volume                     4194(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      172(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3106
_diffrn_reflns_av_sigmaI/netI    0.3619
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59179
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    1.673
_exptl_absorpt_correction_T_max  0.9673
_exptl_absorpt_correction_T_min  0.8119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2033
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         15352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.2961
_refine_ls_R_factor_gt           0.0995
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.2065
_reflns_number_gt                4946
_reflns_number_total             15352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo901404f_si_002.cif
_cod_data_source_block           rs62_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4024979