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_4077195
_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_moiety         '(C12 H18)^+^, (N O), (Sb F6)^-^'
_chemical_formula_sum            'C12 H18 F6 N O Sb'
_chemical_formula_weight         428.02
_chemical_name_systematic
; 
 Hexamethylbenzene Nitrosonium Hexafluorantimonate
 molecular complex 1:1 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.090(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.9243(3)
_cell_length_b                   17.9474(4)
_cell_length_c                   13.3904(4)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      36.4
_cell_measurement_theta_min      2.0
_cell_volume                     3057.97(13)
_computing_cell_refinement       'SAINT V4.050 (Siemens, 1989-95)'
_computing_data_collection       'SMART V4.050 (Siemens, 1989-95)'
_computing_data_reduction        'SAINT & SADABS (Sheldrick, 1996)'
_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
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18967
_diffrn_reflns_theta_max         36.36
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0.2
_diffrn_standards_number         370
_exptl_absorpt_coefficient_mu    1.865
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   'Semi-empirical (SADABS procedure)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_method    none
_exptl_crystal_description       'rhombic plates'
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.268
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_hydrogen_treatment
;
riding and rotating model with U~iso~=1.2U~eq/iso~ of an adjacent atom
(1.5U~eq/iso~ for methyl hydrogens)
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         6933
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.099
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_obs          0.0291
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+2.1988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0686
_refine_ls_wR_factor_obs         0.0608
_reflns_number_observed          5652
_reflns_number_total             6941
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om000658l.cif
_cod_data_source_block           HMB-NO+
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+2.1988P] 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^)+(0.0256P)^2^+2.1988P] 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      C2/c
_cod_database_code               4077195