Regio- and Stereoselective C−C Bond Formation between Alkynes: Synthesis of Linear Dienynes from Alkynes
Chin, Chong Shik; Kim, Mieock; Lee, Hyungeui; Noh, Soyoung; Ok, Kang Min; Organometallics 21 (2002) 4785–; doi:10.1021/om020493b

data_4077050
_publ_section_title
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 Regio- and Stereoselective C&#x2212;C Bond Formation between
 Alkynes:&#x00A0; Synthesis of Linear Dienynes from Alkynes
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              4785
_journal_paper_doi               10.1021/om020493b
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C92 H72 Ir2 O2 P4'
_chemical_formula_weight         1717.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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                 106(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.152(3)
_cell_length_b                   18.888(3)
_cell_length_c                   18.289(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4035(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3991
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    3.416
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1708
_refine_diff_density_max         3.793
_refine_diff_density_min         -2.776
_refine_diff_density_rms         0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3768
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.1454
_refine_ls_R_factor_gt           0.1116
_refine_ls_shift/su_max          0.119
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1037P)^2^+319.7255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2949
_refine_ls_wR_factor_ref         0.3154
_reflns_number_gt                2501
_reflns_number_total             3768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020493b.cif
_cod_data_source_block           jin6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1037P)^2^+319.7255P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1037P)^2^+319.7255P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4040.4(14)
_cod_database_code               4077050