Metal Effects on the Asymmetric Cycloaddition Reaction between 3,4-Dimethyl-1-phenylarsole and Diphenylvinylphosphine Oxide
Ma, Mengtao; Pullarkat, Sumod A.; Yuan, Mingjun; Zhang, Na; Li, Yongxin; Leung, Pak-Hing; Organometallics 28 (2009) 4886–; doi:10.1021/om900530q

data_4069954
_publ_section_title
;
 Metal Effects on the Asymmetric Cycloaddition Reaction between
 3,4-Dimethyl-1-phenylarsole and Diphenylvinylphosphine Oxide
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4886
_journal_paper_doi               10.1021/om900530q
_journal_volume                  28
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C26 H26 As Cl2 O P Pt, C H2 Cl2'
_chemical_formula_sum            'C27 H28 As Cl4 O P Pt'
_chemical_formula_weight         811.27
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   '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                113.854(2)
_cell_angle_beta                 100.832(3)
_cell_angle_gamma                95.984(3)
_cell_formula_units_Z            1
_cell_length_a                   8.9256(8)
_cell_length_b                   9.1485(4)
_cell_length_c                   10.0788(4)
_cell_measurement_reflns_used    6938
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.62
_cell_measurement_theta_min      2.37
_cell_volume                     724.24(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12944
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    6.421
_exptl_absorpt_correction_T_max  0.6993
_exptl_absorpt_correction_T_min  0.2967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.316
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5571
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0164
_refine_ls_R_factor_gt           0.0163
_refine_ls_shift/su_max          0.004
_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          0.0382
_refine_ls_wR_factor_ref         0.0382
_reflns_number_gt                5554
_reflns_number_total             5571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900530q_si_003.cif
_cod_data_source_block           leung263t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4069954