A Dinuclear Tungsten(III) Complex Containing a Tungsten‒Tungsten Triple Bond with an Asymmetric Arrangement of Ligands: [W~2~Cl~3~(OCMe~3~)~3~(NHMe~2~)~2~]
Malcolm H. Chisholm; Kirsten Folting; De-Dong Wu; Acta Crystallographica Section C 54 (1998) 225–227; doi:10.1107/S010827019700872X

data_2006986
_publ_section_title
;
 A Dinuclear Tungsten(III) Complex Containing a Tungsten--Tungsten
 Triple Bond with an Asymmetric Arrangement of Ligands:
 [W~2~Cl~3~(OCMe~3~)~3~(NHMe~2~)~2~]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              225
_journal_page_last               227
_journal_paper_doi               10.1107/S010827019700872X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[W2 Cl3 (C4 H9 O)3 (C2 H7 N)2]'
_chemical_formula_moiety         'C16 H41 Cl3 N2 O3 W2'
_chemical_formula_sum            'C16 H41 Cl3 N2 O3 W2'
_chemical_formula_weight         783.56
_chemical_name_systematic
;
bis(dimethylamine)-trichloro-tris(tert-butyloxy)-ditungsten
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
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_audit_creation_method           SHELXL93
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.705(2)
_cell_length_b                   32.939(4)
_cell_length_c                   11.6224(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      7.5
_cell_volume                     5246.7(12)
_computing_cell_refinement       XTEL
_computing_data_collection
'XTEL (Chisholm, Folting, Huffman & Kirkpatrcik, 1984)'
_computing_data_reduction        XTEL
_computing_molecular_graphics    'XP SHELXL/PC (Sheldrick, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_method       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  0.043
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    9.085
_exptl_absorpt_correction_T_max  0.111
_exptl_absorpt_correction_T_min  0.043
_exptl_absorpt_correction_type
'\y scans (XTEL; Chisholm, Folting, Huffman & Kirkpatrick, 1984)'
_exptl_crystal_colour            'dark purple'
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_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
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_refine_ls_goodness_of_fit_obs   1.190
_refine_ls_hydrogen_treatment    none
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_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.190
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_obs          .039
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.094
_refine_ls_wR_factor_obs         .0844
_reflns_number_observed          3490
_reflns_number_total             4622
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            bk1344.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(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/\s^2^(F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5246.6(11)
_cod_original_sg_symbol_Hall     '-P 2bc -2ac'
_cod_database_code               2006986