Crystal structure of trichloro(phenyl-2-pyridylamido)phenylimidotungsten (VI), WCl~3~(C~6~H~5~N)(C~11~H~9~N~2~)
M. Polamo; M. Talja; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 43–44; doi:

data_8101691
_publ_section_title
;
Crystal structure of trichloro(phenyl-2-pyridylamido)phenylimidotungsten
(VI), WCl~3~(C~6~H~5~N)(C~11~H~9~N~2~)
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              43
_journal_page_last               44
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C17 H14 Cl3 N3 W'
_chemical_formula_weight         550.51
_chemical_name_common            2-anilidopyridine-phenyl-imidotungsten
_chemical_name_systematic
; 
trichloro-2-(phenylamido)pyridine-phenyl-imido-tungsten
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.73(3)
_cell_angle_beta                 102.93(3)
_cell_angle_gamma                97.82(3)
_cell_formula_units_Z            4
_cell_length_a                   8.855(2)
_cell_length_b                   14.313(3)
_cell_length_c                   16.214(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(1)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      5
_cell_volume                     1873.3(9)
_computing_cell_refinement       'Rigaku AFC7S software (MSC, 1993)'
_computing_data_collection       'Rigaku AFC7S software (MSC, 1993)'
_computing_data_reduction        'TEXSAN (MSC 1993)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL-PC v. 4.1 (Siemens, 1990)'
_diffrn_ambient_temperature      193(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       Omega-2Theta
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6886
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.597
_exptl_absorpt_correction_T_max  0.3247
_exptl_absorpt_correction_T_min  0.2893
_exptl_absorpt_correction_type   'psi-scans (A.C.T. North et al. 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.440
_refine_diff_density_min         -2.147
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+2.0060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                5505
_reflns_number_total             6596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1419.cff
_cod_data_source_block           tcl-pappi-tungsten2004
_cod_original_cell_volume        1873.3(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101691