Synthesis of Cross-Conjugated Olefins from Alkynes: Regioselective C−C Bond Formation between Alkynes
Chin, Chong Shik; Lee, Hyungeui; Park, Hyeyun; Kim, Mieock; Organometallics 21 (2002) 3889–; doi:10.1021/om020410r

data_4077010
_publ_section_title
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 Synthesis of Cross-Conjugated Olefins from Alkynes:&#x00A0;
 Regioselective C&#x2212;C Bond Formation between Alkynes
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_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              3889
_journal_paper_doi               10.1021/om020410r
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C49 H45 Ir O P2'
_chemical_formula_weight         903.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           P2(1)/N
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1830(10)
_cell_length_b                   18.715(2)
_cell_length_c                   21.413(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4064.6(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5397
_diffrn_reflns_theta_full        21.98
_diffrn_reflns_theta_max         21.98
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    3.400
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.75mm
_exptl_crystal_size_mid          0.32mm
_exptl_crystal_size_min          0.15mm
_refine_diff_density_max         2.080
_refine_diff_density_min         -2.301
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         4949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0865P)^2^+28.8775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                3849
_reflns_number_total             4949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020410r.cif
_cod_data_source_block           ir
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0865P)^2^+28.8775P] 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^)+(0.0865P)^2^+28.8775P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4077010