The first organo-tungsten pyrylium salt and structural characterization of its pseudobase
Haquette, Pierre; Salmain, Michèle; Marchal, Yann; Marsac, Yoann; Jaouen, Gérard; Cunningham, Desmond; Egan, Darren P.; McArdle, Patrick; Chemical Communications  (2001) 1504–; doi:10.1039/b104419m

data_7114799
_publ_section_title
;
 The first organo-tungsten pyrylium salt and structural characterization
 of its pseudobase
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1504
_journal_paper_doi               10.1039/b104419m
_journal_year                    2001
_chemical_formula_sum            'C26 H20 O5 W'
_chemical_formula_weight         596.27
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_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                66.63(2)
_cell_angle_beta                 71.183(19)
_cell_angle_gamma                63.35(2)
_cell_formula_units_Z            2
_cell_length_a                   9.952(2)
_cell_length_b                   10.753(3)
_cell_length_c                   12.567(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1086.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6921
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    5.353
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             580
_refine_diff_density_max         6.483
_refine_diff_density_min         -6.399
_refine_diff_density_rms         0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         6315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1253P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                5215
_reflns_number_total             6315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104419m.txt
_cod_data_source_block           ph1
_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        1086.2(4)
_cod_database_code               7114799