Formation of epoxides from pentacoordinated organoarsenic compounds with a β-hydroxyethyl group
Jiang, Xin-Dong; Matsukawa, Shiro; Fukuzaki, Yuta; Yamamoto, Yohsuke; New Journal of Chemistry 34 (2010) 1623–; doi:10.1039/c0nj00035c

data_7053450
_publ_section_title
;
 Formation of epoxides from pentacoordinated organoarsenic compounds with
 a \b-hydroxyethyl group
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1623
_journal_paper_doi               10.1039/c0nj00035c
_journal_volume                  34
_journal_year                    2010
_chemical_formula_sum            'C30 H15 As F20 O3'
_chemical_formula_weight         878.34
_chemical_melting_point          149
_space_group_IT_number           2
_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                105.9260(10)
_cell_angle_beta                 105.8450(10)
_cell_angle_gamma                103.1500(10)
_cell_formula_units_Z            2
_cell_length_a                   9.99600(10)
_cell_length_b                   12.3680(2)
_cell_length_c                   14.9450(3)
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      1.52
_cell_volume                     1615.32(5)
_computing_cell_refinement       'HKL(Otwinowski, 1997)'
_computing_data_collection       'HKL(Otwinowski, 1997)'
_computing_data_reduction        'HKL(Otwinowski, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'MacScience DIP2030 Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7112
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0668P)^2^+0.9109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                6544
_reflns_number_total             7112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00035c.txt
_cod_data_source_block           Rfee2AsCH2COPh
_cod_original_cell_volume        1615.31(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7053450