Synthesis and characterisation of cationic bis(cyclopentadienyl)tungsten(IV) complexes †
Carmichael, Adrian J.; Duncalf, David J.; Wallbridge, Malcolm G. H.; McCamley, Andrew; Journal of the Chemical Society, Dalton Transactions  (2000) 1219–; doi:10.1039/a909732e

data_7009281
_publ_section_title
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 Synthesis and characterisation of cationic
 bis(cyclopentadienyl)tungsten(IV) complexes&#x200A;&#x2020;
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_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1219
_journal_paper_doi               10.1039/a909732e
_journal_year                    2000
_chemical_formula_sum            'C15 H17 F3 O4 S3 W'
_chemical_formula_weight         598.32
_chemical_name_systematic
; 
 ? 
;
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_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
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_cell_angle_beta                 92.71
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3175(2)
_cell_length_b                   20.8936(7)
_cell_length_c                   14.3418(4)
_cell_measurement_reflns_used    4754
_cell_measurement_temperature    200(2)
_cell_volume                     2190.25(11)
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'SMART CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0793
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_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
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_diffrn_standards_decay_%        0.1
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_exptl_absorpt_correction_T_max  0.6389
_exptl_absorpt_correction_T_min  0.5712
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.173
_refine_diff_density_min         -1.478
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_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   0.982
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_refine_ls_number_reflns         3854
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_refine_ls_R_factor_obs          0.0735
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_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1571P)^2^+42.0437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2375
_refine_ls_wR_factor_obs         0.2133
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_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a909732e.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1571P)^2^+42.0437P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1571P)^2^+42.0437P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2190.24(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7009281