Organometallic Radical-Initiated Carbon−Sulfur Bond Cleavage and Carbon−Carbon Coupling in Dithiocarbamate and Thiocarbenoid Cyclopentadienylchromium Complexes
Goh, Lai Yoong; Weng, Zhiqiang; Hor, Andy T. S.; Leong, Weng Kee; Organometallics 21 (2002) 4408–; doi:10.1021/om020294s

data_4076921
_publ_section_title
;
 Organometallic Radical-Initiated Carbon&#x2212;Sulfur Bond Cleavage and
 Carbon&#x2212;Carbon Coupling in Dithiocarbamate and Thiocarbenoid
 Cyclopentadienylchromium Complexes
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4408
_journal_paper_doi               10.1021/om020294s
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C10 H11 Cr N O2'
_chemical_formula_weight         229.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 97.171(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.9268(2)
_cell_length_b                   10.7263(4)
_cell_length_c                   8.3862(3)
_cell_measurement_reflns_used    2393
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.50
_cell_volume                     528.96(3)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4520
_diffrn_reflns_theta_full        30.74
_diffrn_reflns_theta_max         30.74
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  0.928105
_exptl_absorpt_correction_T_min  0.714812
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0628P)^2^+0.0415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                1465
_reflns_number_total             1604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020294s.cif
_cod_data_source_block           compd_3a
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P2(1)/m  '
_cod_database_code               4076921