Intermolecular C−Cl Activation Reaction of (η5-C5R5)Re(CO)3(R = H, Me) with Pentachlorobenzene: X-ray Structure ofcis- andtrans-(η5-C5Me5)Re(CO)2(2,3,4,5-C6HCl4)Cl and Its Conversion to (η6-C5Me4CH2)Re(CO)2(2,3,4,5-C6HCl4)
Klahn, A. Hugo; Toro, Adriana; Oelckers, Beatriz; Buono-Core, Gonzalo E.; Manriquez, Victor; Wittke, Oscar; Organometallics 19 (2000) 2580–; doi:10.1021/om000032v

data_4089303
_publ_section_title
;
 Intermolecular C&#x2212;Cl Activation Reaction of (\h5-C5R5)Re(CO)3(R =
 H, Me) with Pentachlorobenzene:&#x00A0; X-ray Structure ofcis-
 andtrans-(\h5-C5Me5)Re(CO)2(2,3,4,5-C6HCl4)Cl and Its Conversion to
 (\h6-C5Me4CH2)Re(CO)2(2,3,4,5-C6HCl4)
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              2580
_journal_paper_doi               10.1021/om000032v
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C18 H16 Cl5 O2 Re'
_chemical_formula_weight         627.76
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.63(2)
_cell_angle_beta                 95.37(2)
_cell_angle_gamma                111.850(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4400(10)
_cell_length_b                   8.572(2)
_cell_length_c                   17.645(3)
_cell_measurement_temperature    295(2)
_cell_volume                     1022.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3042
_diffrn_reflns_theta_full        22.55
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    6.605
_exptl_absorpt_correction_T_max  0.4374
_exptl_absorpt_correction_T_min  0.1369
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.156
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+3.6880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                2607
_reflns_number_total             2672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om000032v.cif
_cod_data_source_block           '_TRANS-Cp*Re(CO)2(C6HCl4)Cl_(trans-1)'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+3.6880P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+3.6880P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_database_code               4089303