Rhodium-Catalyzed Dimerization of Terminal Alkynes Assisted by MeI
Lee, Chrong-Ching; Lin, Ying-Chih; Liu, Yi-Hung; Wang, Yu; Organometallics 24 (2005) 136–; doi:10.1021/om049604s

data_4075789
_publ_section_title
;
 Rhodium-Catalyzed Dimerization of Terminal Alkynes Assisted by MeI
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              136
_journal_paper_doi               10.1021/om049604s
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C49 H40 Cl4 I N2 O3 P2 Rh'
_chemical_formula_weight         1138.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
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_cell_angle_beta                 71.678(13)
_cell_angle_gamma                66.884(15)
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_cell_length_a                   12.915(2)
_cell_length_b                   13.210(3)
_cell_length_c                   15.975(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
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_cell_measurement_theta_min      7.8
_cell_volume                     2363.7(8)
_computing_cell_refinement       'Nonius EXPRESS'
_computing_data_collection       'Nonius EXPRESS'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Nonius CAD4'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -18
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_exptl_absorpt_coefficient_mu    1.352
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_exptl_absorpt_correction_T_min  0.6829
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1475
_refine_ls_wR_factor_obs         0.1301
_reflns_number_observed          5793
_reflns_number_total             8309
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om049604ssi20040603_063631.cif
_cod_data_source_block           ic6186
_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] 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        2363.9(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4075789