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_4077528
_publ_section_title
;
 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            'C34.5 H34 As4 O11 W5'
_chemical_formula_weight         1843.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 116.15(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.402(4)
_cell_length_b                   14.307(3)
_cell_length_c                   18.855(4)
_cell_measurement_reflns_used    1421
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      1.86
_cell_volume                     4213.8(19)
_computing_cell_refinement       'STOE IPDS software'
_computing_data_collection       'STOE IPDS software'
_computing_data_reduction        'STOE X-RED'
_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      200(1)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_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  0.1409
_diffrn_reflns_av_sigmaI/netI    0.0999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24888
_diffrn_reflns_theta_full        25.91
_diffrn_reflns_theta_max         25.91
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    16.769
_exptl_absorpt_correction_T_max  0.2677
_exptl_absorpt_correction_T_min  0.0823
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    2.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3324
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.852
_refine_diff_density_min         -2.770
_refine_diff_density_rms         0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         7692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          1.980
_refine_ls_shift/su_mean         0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                6177
_reflns_number_total             7692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0003436.cif
_cod_data_source_block           bend
_cod_depositor_comments
;
 Marking atom 'DUMM' as a dummy atom.

 Antanas Vaitkus,
 2017-02-20

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        4213.9(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C34.50 H34 As4 O11 W5'
_cod_database_code               4077528