(3-Chloro-1,2-propanediolato-<i>O</i>,<i>O</i>')bis(2,3-dimethyl-2,3-butanediolato-<i>O</i>,<i>O</i>')tungsten(VI)
Lehtonen, A.; Sillanpää, R.; Acta Crystallographica Section C 51 (1995) 1270–1271; doi:10.1107/S0108270195000485

data_2003627
_publ_section_title
(3-Chloro-1,2-propanediolato-<i>O</i>,<i>O</i>')bis(2,3-dimethyl-2,3-butanediolato-<i>O</i>,<i>O</i>')tungsten(VI)
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1270
_journal_page_last               1271
_journal_paper_doi               10.1107/S0108270195000485
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C15 H29 Cl1 O6 W1'
_chemical_formula_structural     '[W(C~3~H~5~ClO~2~)(C~6~H~12~O~2~)~2~]'
_chemical_formula_sum            'C15 H29 Cl O6 W'
_chemical_formula_weight         524.68
_chemical_name_systematic
;
(3-chloro-1,2-propanediolato)bis(2,3-dimethyl-2,3-
butanediolato)tungsten(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'
_audit_creation_method           SHELXL
_cell_angle_alpha                105.63(3)
_cell_angle_beta                 104.29(3)
_cell_angle_gamma                69.98(3)
_cell_formula_units_Z            2
_cell_length_a                   9.315(3)
_cell_length_b                   12.995(5)
_cell_length_c                   8.913(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      8.8
_cell_measurement_theta_min      4.7
_cell_volume                     961.9(6)
_computing_cell_refinement
' TEXSAN (Molecular Structure Corporation, 1989)'
_computing_data_collection
' TEXSAN (Molecular Structure Corporation, 1989)'
_computing_data_reduction
' TEXSAN (Molecular Structure Corporation, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_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  0.038
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3614
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        2.8
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.168
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_description       'bright prisms'
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.117
_refine_diff_density_min         -1.548
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.056
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_obs          0.0466
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0534P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1225
_refine_ls_wR_factor_obs         0.1091
_reflns_number_observed          2628
_reflns_number_total             3383
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1247.cif
_cod_data_source_block           wclpp
_cod_original_formula_sum        'C15 H29 Cl1 O6 W1'
_cod_database_code               2003627