Arsaalkenes R−AsC(NMe2)2[R = PhC(O), 4-EtC6H4C(O), 2,4,6-Me3C6H2C(O),tBuC(O), Me3Si]: Versatile Reagents in the Chemistry of Heterocumulenes
Weber, Lothar; Bayer, Philipp; Braun, Thomas; Stammler, Hans-Georg; Neumann, Beate; Organometallics 25 (2006) 1786–; doi:10.1021/om051084t

data_4075010
_publ_section_title
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 Arsaalkenes R&#x2212;AsC(NMe2)2[R = PhC(O), 4-EtC6H4C(O),
 2,4,6-Me3C6H2C(O),tBuC(O), Me3Si]:&#x00A0; Versatile Reagents in the
 Chemistry of Heterocumulenes
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_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1786
_journal_paper_doi               10.1021/om051084t
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C32 H41 As2 O4 P Si2 W'
_chemical_formula_sum            'C32 H41 As2 O4 P Si2 W'
_chemical_formula_weight         910.49
_chemical_name_systematic        ?
_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                96.8760(8)
_cell_angle_beta                 111.0810(8)
_cell_angle_gamma                104.9750(9)
_cell_formula_units_Z            2
_cell_length_a                   10.29000(10)
_cell_length_b                   13.5890(2)
_cell_length_c                   14.1740(2)
_cell_measurement_reflns_used    7892
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1736.08(4)
_computing_cell_refinement       'HKL Scalepack(Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCCD
_computing_data_reduction
'Denzo and Scalpack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.040
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            59109
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    5.368
_exptl_absorpt_correction_T_max  0.6159
_exptl_absorpt_correction_T_min  0.1530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo and Scalpack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.535
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0261P)^2^+2.2365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0508
_reflns_number_gt                5728
_reflns_number_total             6096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om051084tsi20051221_084159.cif
_cod_data_source_block           compound7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4075010