Electron Redistribution of Aromatic Ligands in (Arene)Cr(CO)3Complexes. Structural (Bond-Length) Changes as Quantitative Measures
Le Maguères, P.; Lindeman, S. V.; Kochi, J. K.; Organometallics 20 (2001) 115–; doi:10.1021/om000658l

data_4077182
_publ_section_title
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 Electron Redistribution of Aromatic Ligands in (Arene)Cr(CO)3Complexes.
 Structural (Bond-Length) Changes as Quantitative Measures
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_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              115
_journal_paper_doi               10.1021/om000658l
_journal_volume                  20
_journal_year                    2001
_chemical_compound_source        'commercial reagent'
_chemical_formula_sum            'C12 H18'
_chemical_formula_weight         162.26
_chemical_name_systematic
; 
 Hexamethylbenzene 
;
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_symmetry_space_group_name_Hall  '-P 1'
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_audit_creation_method           SHELXL
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_cell_angle_gamma                100.192(1)
_cell_formula_units_Z            1
_cell_length_a                   5.2602(2)
_cell_length_b                   6.1990(3)
_cell_length_c                   8.0040(3)
_cell_measurement_reflns_used    2039
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      4
_cell_volume                     244.258(18)
_computing_cell_refinement       'SAINT V4.050 (Siemens, 1989-95)'
_computing_data_collection       'SMART V4.050 (Siemens, 1989-95)'
_computing_data_reduction        'SAINT V4.050 (Siemens, 1989-95)'
_computing_molecular_graphics    'XP V5.06 (Siemens, 1996)'
_computing_publication_material  'SHELXL-93 & XCIF V5.05 (Siemens, 1996)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method
;
\w-scan, frame range 0.3 deg, hemisphere
;
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_min         3.47
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_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_T_max  0.977
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_exptl_absorpt_correction_type   'Semi-empirical (DIFABS procedure)'
_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    none
_exptl_crystal_description       prism
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_refine_ls_hydrogen_treatment    refall
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_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_obs          0.0469
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_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0962P)^2^+0.0214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1781
_refine_ls_wR_factor_obs         0.1330
_reflns_number_observed          1403
_reflns_number_total             1622
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om000658l.cif
_cod_data_source_block           HMB
_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^)+(0.0962P)^2^+0.0214P] 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^)+(0.0962P)^2^+0.0214P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        244.26(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4077182