Regioselective Addition of Various Heteronucleophiles to (Styrene)Cr(CO)3Complexes
Otsuka, Maiko; Endo, Kohei; Shibata, Takanori; Organometallics 30 (2011) 3683–; doi:10.1021/om200268v

data_4064684
_publ_section_title
;
 Regioselective Addition of Various Heteronucleophiles to
 (Styrene)Cr(CO)3Complexes
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3683
_journal_paper_doi               10.1021/om200268v
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C20 H19 Cl2 Cr N O5 S'
_chemical_formula_sum            'C20 H19 Cl2 Cr N O5 S'
_chemical_formula_weight         508.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.2620
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.00010(10)
_cell_length_b                   6.10670(10)
_cell_length_c                   23.55420(10)
_cell_measurement_reflns_used    875573792
_cell_measurement_temperature    296
_cell_volume                     2155.91(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19435
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1040.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.910
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4918
_refine_ls_number_restraints     2
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0775P)^2^+1.9249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                4150
_reflns_number_total             4918
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om200268v_si_004.cif
_cod_data_source_block           otsuka1-2
_cod_database_code               4064684