Structure and bonding in [TaCl~4~(C~5~H~5~N)~2~]
Miller, G. J.; Lin, J.; Young, Jnr, V.; Acta Crystallographica Section C 49 (1993) 1770–1773; doi:10.1107/S0108270193003919

data_2001302
_publ_section_title
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 Structure and bonding in [TaCl~4~(C~5~H~5~N)~2~]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1770
_journal_page_last               1773
_journal_paper_doi               10.1107/S0108270193003919
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '[Ta1 (C5 H5 N1 )2 Cl4 ]'
_chemical_formula_sum            'C10 H10 Cl4 N2 Ta'
_chemical_formula_weight         480.96
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 115.85
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.330(3)
_cell_length_b                   7.3123(6)
_cell_length_c                   7.2360(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      10.1
_cell_volume                     682.36(18)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2128
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        3.5
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.81
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.34
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         5.5
_refine_diff_density_min         -1.9
_refine_ls_goodness_of_fit_obs   1.05
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1062
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          1062
_reflns_number_total             1068
_reflns_observed_criterion       F^2^>3.0\s(F^2^)
_cod_data_source_file            st1043.cif
_cod_data_source_block           st1043_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' 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~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        682.0(10)
_cod_original_formula_sum        'C10 H10 Cl4 N2 Ta1'
_cod_database_code               2001302