Selectivity in C?Cl bond activation of dichloroarenes by photogenerated Cp*Re(CO)2: combined experimental and DFT studies
Alvaro Aballay; Eric Clot; Odile Eisenstein; Maria Teresa Garland; Fernando Godoy; A. Hugo Klahn; Juan Carlos Muñoz; Beatriz Oelckers; New Journal of Chemistry 29 (2005) 226–; doi:10.1039/b410265g

data_7052412
_publ_section_title
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 Selectivity in C?Cl bond activation of dichloroarenes by
 photogenerated Cp*Re(CO)2: combined experimental and DFT studies
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              226
_journal_paper_doi               10.1039/b410265g
_journal_volume                  29
_journal_year                    2005
_chemical_formula_sum            'C19 H21 Cl2 O2 Re'
_chemical_formula_weight         538.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0448(12)
_cell_length_b                   8.5444(7)
_cell_length_c                   15.8837(14)
_cell_measurement_reflns_used    983
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      50.089
_cell_measurement_theta_min      4.767
_cell_volume                     1906.1(3)
_computing_cell_refinement       'Bruker SMART-NT'
_computing_data_collection       'Bruker SMART-NT'
_computing_data_reduction        'Bruker SAINT-NT'
_computing_molecular_graphics    'Bruker SHELXTL-NT'
_computing_publication_material  'Bruker SHELXTL-NT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13222
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    6.663
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.147
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4302
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0579
_reflns_number_gt                3622
_reflns_number_total             4302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b410265g.txt
_cod_data_source_block           hk2rechcl3abs2
_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 2.4.1 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      Pca2(1)
_cod_database_code               7052412