Novel Approach to Intermediates Containing a Tungsten−Arsenic Triple Bond†
Johnson, Brian P.; Schiffer, Michael; Scheer, Manfred; Organometallics 19 (2000) 3404–; doi:10.1021/om0003436

data_4077525
_publ_section_title
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 Novel Approach to Intermediates Containing a Tungsten&#x2212;Arsenic
 Triple Bond&#x2020;
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              3404
_journal_paper_doi               10.1021/om0003436
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C20 H15 As O10 W2'
_chemical_formula_weight         857.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.34(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.387(2)
_cell_length_b                   18.193(2)
_cell_length_c                   17.997(2)
_cell_measurement_reflns_used    959
_cell_measurement_temperature    190(1)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      1.76
_cell_volume                     4902.1(11)
_computing_cell_refinement       'STOE IPDS software'
_computing_data_collection       'STOE IPDS software'
_computing_data_reduction        'STOE IPDS software'
_computing_molecular_graphics    SIEMENS-XP
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(1)
_diffrn_measured_fraction_theta_full 0.880
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'Stoe IPDS'
_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  0.0837
_diffrn_reflns_av_sigmaI/netI    0.1048
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20206
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    10.768
_exptl_absorpt_correction_T_max  0.6734
_exptl_absorpt_correction_T_min  0.4837
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            dark/blue
_exptl_crystal_density_diffrn    2.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.605
_refine_diff_density_min         -2.256
_refine_diff_density_rms         0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         8504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.886
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.362
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0623P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                5242
_reflns_number_total             8504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0003436.cif
_cod_data_source_block           b8
_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 
;
_cod_original_cell_volume        4902.2(10)
_cod_original_sg_symbol_H-M      P(2)1/n
_cod_database_code               4077525