Effect of M(CO)~3~ (M = Cr, Mn^+^) on Aromatic C-Cl BDE in (η-ArCl)M(CO)~3~ Complexes
Hechun Lin; Qian Chen; Lidong Cao; Li Yang; Yun-Dong Wu; Chaozhong Li; Journal of Organic Chemistry 71 (2006) 3328–3331; doi:10.1021/jo060154i

data_4021634
_publ_section_title
;
 Effect of M(CO)~3~ (M = Cr, Mn^+^) on Aromatic C-Cl BDE in
 (\h-ArCl)M(CO)~3~ Complexes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3328
_journal_page_last               3331
_journal_paper_doi               10.1021/jo060154i
_journal_volume                  71
_journal_year                    2006
_chemical_formula_sum            'C12 H10 Cr O4'
_chemical_formula_weight         270.20
_chemical_name_systematic
; 
 ? 
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.375(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   28.769(5)
_cell_length_b                   7.5895(13)
_cell_length_c                   21.580(4)
_cell_measurement_reflns_used    1993
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.572
_cell_measurement_theta_min      5.250
_cell_volume                     4619.4(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1345
_diffrn_reflns_av_sigmaI/netI    0.1350
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13505
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68897
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.675
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.818
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5377
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.818
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0143P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                2736
_reflns_number_total             5377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo060154isi20060123_115837.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4021634