A pseudo-octahedral tungsten oxo compound, [WO(C~18~H~12~O)(C~13~H~13~P)~3~].C~7~H~8~
Kerschner, J. L.; Kriley, C. E.; Fanwick, P. E.; Rothwell, I. P.; Acta Crystallographica Section C 50 (1994) 1193–1196; doi:10.1107/S0108270194000272

data_2009997
_publ_section_title
;
 A pseudo-octahedral tungsten oxo compound,
 [WO(C~18~H~12~O)(C~13~H~13~P)~3~].C~7~H~8~
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1193
_journal_page_last               1196
_journal_paper_doi               10.1107/S0108270194000272
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C64 H59 O2 P3 W1'
_chemical_formula_sum            'C64 H59 O2 P3 W'
_chemical_formula_weight         1136.95
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                94.104(6)
_cell_angle_beta                 91.226(6)
_cell_angle_gamma                75.561(6)
_cell_formula_units_Z            2
_cell_length_a                   14.7010(10)
_cell_length_b                   16.0930(10)
_cell_length_c                   11.9489(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      18
_cell_volume                     2730.6(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7075
_diffrn_reflns_theta_max         45
_diffrn_standards_interval_time  83.33
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.287
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       block
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.821
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     596
_refine_ls_number_reflns         5889
_refine_ls_R_factor_obs          0.024
_refine_ls_shift/esd_max         0.15
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^F + (0.02F)^2^ + 1 - F]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.031
_reflns_number_observed          5889
_reflns_number_total             7075
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            st1067.cif
_cod_data_source_block           st1067_structure_1_of_1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^F + (0.02F)^2^ + 1 - F]'
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^F +
(0.02F)^2^ + 1 - F]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2731.7(5)
_cod_original_formula_sum        'C64 H59 O2 P3 W1'
_cod_database_code               2009997