Tricarbonyl(cyclopentadienyl)(selenotriphenylphosphonium)tungsten(I) Perchlorate, [W(C~5~H~5~)(C~18~H~15~PSe)(CO)~3~](ClO~4~)
Thöne, C.; Jones, P. G.; Acta Crystallographica Section C 52 (1996) 1084–1086; doi:10.1107/S0108270195015289

data_2004913
_publ_section_title
;
 Tricarbonyl(cyclopentadienyl)(selenotriphenylphosphonium)tungsten(I)
 Perchlorate, [W(C~5~H~5~)(C~18~H~15~PSe)(CO)~3~](ClO~4~)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1084
_journal_page_last               1086
_journal_paper_doi               10.1107/S0108270195015289
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[W (C5 H5) (C18 H15 P Se) (C O)3] (Cl O4)'
_chemical_formula_moiety         '(C26 H20 O3 P Se W)+ (Cl O4)-'
_chemical_formula_sum            'C26 H20 Cl O7 P Se W'
_chemical_formula_weight         773.65
_chemical_name_systematic
;
 Tricarbonyl(cyclopentadienyl)(selenotriphenylphosphonium)tungsten(I)
 Perchlorate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.376(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6262(10)
_cell_length_b                   18.101(2)
_cell_length_c                   14.1962(14)
_cell_measurement_reflns_used    61
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      4
_cell_volume                     2606.0(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994a)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1994b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4993
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.038
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   '\y scans (XEMP; Nicolet, 1987)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.812
_refine_diff_density_min         -1.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.905
_refine_ls_goodness_of_fit_obs   0.992
_refine_ls_hydrogen_treatment    'H atoms positioned using a riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4554
_refine_ls_number_restraints     226
_refine_ls_restrained_S_all      0.889
_refine_ls_restrained_S_obs      0.962
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_obs          0.0275
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0275P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0560
_refine_ls_wR_factor_obs         0.0524
_reflns_number_observed          3435
_reflns_number_total             4555
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1204.cif
_cod_data_source_block           brast
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0275P)^2^] 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^)+(0.0275P)^2^]
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        2606.0(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004913