<i>mer</i>-Trichloro[2-(phenylamino)pyridinato]oxotungsten(VI)
Polamo, M.; Acta Crystallographica Section C 52 (1996) 2980–2982; doi:10.1107/S010827019601027X

data_2005800
_publ_section_title
;
 <i>mer</i>-Trichloro[2-(phenylamino)pyridinato]oxotungsten(VI)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2980
_journal_page_last               2982
_journal_paper_doi               10.1107/S010827019601027X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[W1 Cl3 (O) (C11 H9 N2)]'
_chemical_formula_moiety         'C11 H9 Cl3 N2 O1 W1'
_chemical_formula_structural     '[W2 Cl3 (O) (C11 H9 N2)]'
_chemical_formula_sum            'C11 H9 Cl3 N2 O W'
_chemical_formula_weight         475.40
_chemical_name_common            2-Anilidopyridinetungstenoxotrichloride
_chemical_name_systematic
;
trichloro-2-(phenylamido)pyridineoxotungsten
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   15.789(13)
_cell_length_b                   8.139(10)
_cell_length_c                   10.719(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(1)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      5
_cell_volume                     1377(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993a)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993b)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      193.0(10)
_diffrn_measurement_device       'Rigaku AFC7S'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4364
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.956
_exptl_absorpt_correction_T_max  0.106
_exptl_absorpt_correction_T_min  0.038
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.84
_refine_ls_abs_structure_details 'Flack (1983) parameter = -0.02(2)'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_goodness_of_fit_obs   1.064
_refine_ls_hydrogen_treatment    'H atoms: riding with U(H) = 1.3U(C)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1280
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_restrained_S_obs      1.063
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_obs          0.0295
_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^) + (0.0397P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0753
_refine_ls_wR_factor_obs         0.0735
_reflns_number_observed          1171
_reflns_number_total             1280
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1278.cif
_cod_data_source_block           mp14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C11 H9 Cl3 N2 O1 W1'
_cod_database_code               2005800