Chloro[2,3-dimethylbutane-2,3-diolato(2 ‒)-<i>O</i>,<i>O</i>'][2,3-dimethylbutane-2,3-diolato(1 ‒)-<i>O</i>,<i>O</i>']oxotungsten(VI)
Lehtonen, Ari; Sillanpää, Reijo; Acta Crystallographica Section C 54 (1998) 935–937; doi:10.1107/S0108270198000705

data_2007398
_publ_section_title
;
 Chloro[2,3-dimethylbutane-2,3-diolato(2
 --)-<i>O</i>,<i>O</i>'][2,3-dimethylbutane-2,3-diolato(1
 --)-<i>O</i>,<i>O</i>']oxotungsten(VI)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              935
_journal_page_last               937
_journal_paper_doi               10.1107/S0108270198000705
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[W O Cl (C6 H12 O2)(C6 H13 O2)]'
_chemical_formula_moiety         'C12 H25 Cl O5 W'
_chemical_formula_sum            'C12 H25 Cl O5 W'
_chemical_formula_weight         468.62
_chemical_name_systematic
;
Chloro(2,3-dimethylbutane-2,3-diolato-O,O'(2-))(2,3-dimethylbutane-2,3-
diolato-O,O'-(1-))oxotungsten(VI)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.902(11)
_cell_angle_beta                 93.311(8)
_cell_angle_gamma                104.834(8)
_cell_formula_units_Z            2
_cell_length_a                   8.4200(7)
_cell_length_b                   12.908(2)
_cell_length_c                   7.9874(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      24.8
_cell_volume                     833.25(18)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control
Software (Molecular Structure Corporation, 1995)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC-5S'
_diffrn_measurement_method       \w-2\q
_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  0.013
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3157
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        -1
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.10
_exptl_absorpt_correction_T_max  0.491
_exptl_absorpt_correction_T_min  0.342
_exptl_absorpt_correction_type   'empirical via \y scans (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.070
_refine_diff_density_min         -0.734
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.096
_refine_ls_goodness_of_fit_obs   1.112
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2936
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.097
_refine_ls_restrained_S_obs      1.112
_refine_ls_R_factor_all          0.024
_refine_ls_R_factor_obs          .020
_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^)+(0.0154P)^2^+1.403P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.045
_refine_ls_wR_factor_obs         .045
_reflns_number_observed          2755
_reflns_number_total             2936
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ab1506.cif
_cod_data_source_block           wopi
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0154P)^2^+1.403P] 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^)+(0.0154P)^2^+1.403P] 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        833.3(2)
_cod_database_code               2007398