X-ray Structures and DFT Calculations on Rhodium−Olefin Complexes: Comments on the103Rh NMR Shift−Stability Correlation
Bühl, Michael; Håkansson, Mikael; Mahmoudkhani, Amir H.; Öhrström, Lars; Organometallics 19 (2000) 5589–; doi:10.1021/om000419y

data_4077541
_publ_section_title
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 X-ray Structures and DFT Calculations on Rhodium&#x2212;Olefin
 Complexes:&#x00A0; Comments on the103Rh NMR Shift&#x2212;Stability
 Correlation
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_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5589
_journal_paper_doi               10.1021/om000419y
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C9 H15 O2 Rh'
_chemical_formula_weight         258.12
_chemical_name_systematic
;
bis(\h^2^-ethene)(2,4-pentanedionato)rhodium(I)
;
_space_group_IT_number           62
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_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      16.9
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_computing_cell_refinement       TEXSAN
_computing_data_collection       TEXSAN
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    ORTEP
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC6R'
_diffrn_measurement_method       '\w/2\q scan'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
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_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.689
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9067
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_description       'yellow block'
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.15
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'w=3D1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=3D(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         0.0733
_reflns_number_observed          668
_reflns_number_total             901
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om000419y.cif
_cod_data_source_block           Rh(acac)(ethene)2_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

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=3D1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=3D(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=3D1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where
P=3D(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n 21/m 21/a'
_cod_database_code               4077541