Trichlorobis[2,6-di(phenylamino)pyridinato-<i>N</i>,<i>N</i>']tantalum(V) Toluene Solvate (1/1)
Polamo, M.; Acta Crystallographica Section C 52 (1996) 2977–2980; doi:10.1107/S0108270196011328

data_2005708
_publ_section_title
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 Trichlorobis[2,6-di(phenylamino)pyridinato-<i>N</i>,<i>N</i>']tantalum(V)
 Toluene Solvate (1/1)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2977
_journal_page_last               2980
_journal_paper_doi               10.1107/S0108270196011328
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Ta Cl3 (C17 H14 N3)2], C7 H8'
_chemical_formula_structural     '[C34 H28 Cl3 N6 Ta][C7 H8]'
_chemical_formula_sum            'C41 H36 Cl3 N6 Ta'
_chemical_formula_weight         900.06
_chemical_name_common            Bis(dianilinopyridine)tantalumtrichloride
_chemical_name_systematic
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Trichlorobis[2,6-di(phenylamino)pyridinato-N,N')tantalum(V)
;
_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                97.05(7)
_cell_angle_beta                 101.34(9)
_cell_angle_gamma                108.38(9)
_cell_formula_units_Z            2
_cell_length_a                   10.572(11)
_cell_length_b                   11.070(10)
_cell_length_c                   17.109(14)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    193(1)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      3
_cell_volume                     1826(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
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MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993a)
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_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993b)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL93
_computing_structure_refinement  SHELXL93
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6333
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        5.2
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.269
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.35
_refine_diff_density_max         4.054
_refine_diff_density_min         -6.696
_refine_ls_extinction_coef       0.0070(10)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.152
_refine_ls_goodness_of_fit_obs   1.162
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_restrained_S_obs      1.162
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_obs          0.0680
_refine_ls_shift/esd_max         0.019
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
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calc w = 1/[\s^2^(Fo^2^) + (0.147P)^2^+4.756P]
where P = (Fo^2^ + 2Fc^2^)/3
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_refine_ls_wR_factor_all         0.1908
_refine_ls_wR_factor_obs         0.1902
_reflns_number_observed          6200
_reflns_number_total             6333
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1399.cif
_cod_data_source_block           ta26ap
_cod_depositor_comments
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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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2005708