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_4077184
_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        'chemical synthesis'
_chemical_formula_sum            'C24 H30'
_chemical_formula_weight         318.48
_chemical_name_systematic
; 
 1,4:5,8:9,12-Triethyleno-1,2,3,4,5,6,7,8,9,10,11,12-
 dodecahydrotriphenylene 
;
_space_group_IT_number           14
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_cell_angle_beta                 100.6920(10)
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_cell_formula_units_Z            4
_cell_length_a                   15.5421(4)
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_cell_length_c                   11.4845(3)
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_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      36.4
_cell_measurement_theta_min      1.3
_cell_volume                     1793.65(8)
_computing_cell_refinement       'SAINT V4.050 (Siemens, 1989-95)'
_computing_data_collection       'SMART V4.050 (Siemens, 1989-95)'
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_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_av_R_equivalents  0.0394
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_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_min         1.33
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_exptl_absorpt_coefficient_mu    0.066
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_exptl_crystal_colour            colourless
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_exptl_crystal_description       prism
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_refine_ls_hydrogen_treatment    refall
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_refine_ls_number_reflns         8110
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_refine_ls_R_factor_obs          0.0550
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+0.5951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1447
_refine_ls_wR_factor_obs         0.1202
_reflns_number_observed          5872
_reflns_number_total             8114
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om000658l.cif
_cod_data_source_block           TET
_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^)+(0.0552P)^2^+0.5951P] 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^)+(0.0552P)^2^+0.5951P] 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_sg_symbol_H-M      P2(1)/c
_cod_database_code               4077184