Hexakis(difluorphenylphosphan)wolfram(0) hydrat, W(PF~2~Ph)~6~.H~2~O
Crump, W.; Kruck, Th.; Siegers, B.; Tebbe, K.-F.; Acta Crystallographica Section C 50 (1994) 1074–1076; doi:10.1107/S0108270193012843

data_2009901
_publ_contact_author
;
    Prof. Dr. K.-F. Tebbe
    Institut f\"ur Anorganische Chemie
    Universit\"at zu K\"oln
    Greinstra\&se 6
    50939 K\"oln
    Germany
;
_publ_section_title
;
 Hexakis(difluorphenylphosphan)wolfram(0) hydrat, W(PF~2~Ph)~6~.H~2~O
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1074
_journal_page_last               1076
_journal_paper_doi               10.1107/S0108270193012843
_journal_volume                  50
_journal_year                    1994
_chemical_formula_structural     'W (P F2 (C6 H5))6 H2 O'
_chemical_formula_sum            'C36 H32 F12 O P6 W'
_chemical_formula_weight         1078.32
_chemical_name_systematic
' Hexakis(difluorphenylphosphan)wolfram(0) hydrat'
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_audit_creation_method
;
interne Archiv-Files (SDF)
Kristall-ST (Tebbe, 1992, unver\"offentlicht)
SDF-CIF (Crump & Gilles , 1992, unver\"offentlicht)
;
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                120.00(2)
_cell_formula_units_Z            2
_cell_length_a                   13.258(3)
_cell_length_b                   13.258(3)
_cell_length_c                   14.680(7)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     2234.7(14)
_computing_cell_refinement       ' CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       ' CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'  PROCESS, PRELSTD, DECAY, PSICALC  (MolEN, Fair, 1990)'
_computing_molecular_graphics
; SCHAKAL88 (Keller, 1988);
ORTEP (Davenport, Hall & Dreissig, 1990)
;
_computing_publication_material
;  ORFFE4 (Busing, Martin, Levy, Brown, Johnson & Thiessen, 1977)
 KRISTALL-ST (Tebbe, 1992)
;
_computing_structure_refinement  ' SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    ' SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  Graphit
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2254
_diffrn_reflns_theta_max         22.48
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        -0.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.036
_exptl_absorpt_correction_T_max  0.9932
_exptl_absorpt_correction_T_min  0.7925
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            farblos
_exptl_crystal_density_diffrn    1.60
_exptl_crystal_description       Platte
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.436
_refine_ls_abs_structure_details
;
;
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       0.0000(2)
_refine_ls_extinction_method     'Zachariasen-Typ (SHELX76)'
_refine_ls_goodness_of_fit_all   4.34
_refine_ls_goodness_of_fit_obs   4.52
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     88
_refine_ls_number_reflns         895
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.8585/[\s^2^(F)+0.0001(F^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.059
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          895
_reflns_number_total             978
_reflns_observed_criterion       'F > 4.0\s(F)'
_cod_data_source_file            se1039.cif
_cod_data_source_block           WP6F12C36H30w
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1.8585/[\s^2^(F)+0.0001(F^2^)]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1.8585/[\s^2^(F)+0.0001(F^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2234(2)
_cod_original_formula_sum        'C36 H32 F12 O1 P6 W1'
_cod_database_code               2009901