Tris(tetraphenylphosphonium) Decatelluriumtantalide Dimethylformamide (1/1), a Tetraphenylphosphonium Salt of TaTe~10~^3{-^}
Flomer, W. A.; Kolis, J. W.; Pennington, W. T.; Acta Crystallographica Section C 52 (1996) 2445–2448; doi:10.1107/S0108270196005847

data_2005495
_publ_contact_author
;
      William T. Pennington
      Department of Chemistry
      Clemson University
      Clemson, SC 29634-1905
      U.S.A.
;
_publ_section_title
;
 Tris(tetraphenylphosphonium) Decatelluriumtantalide Dimethylformamide
 (1/1), a Tetraphenylphosphonium Salt of TaTe~10~^3{-^}
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2445
_journal_page_last               2448
_journal_paper_doi               10.1107/S0108270196005847
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '(C24 H20 P)3 [Ta Te10], C3 H7 N O'
_chemical_formula_sum            'C75 H67 N O P3 Ta Te10'
_chemical_formula_weight         2548.16
_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_type_scat_source           'SHELXTL-Plus (Sheldrick, 1990)'
_audit_creation_method           'manual editing of form.cif'
_cell_angle_alpha                82.26(4)
_cell_angle_beta                 102.89(3)
_cell_angle_gamma                109.25(3)
_cell_formula_units_Z            2
_cell_length_a                   13.193(6)
_cell_length_b                   14.523(7)
_cell_length_c                   23.784(9)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    295
_cell_measurement_theta_max      14
_cell_measurement_theta_min      13
_cell_volume                     4185(3)
_computing_cell_refinement       'P3 Software'
_computing_data_collection       'P3 Software (Siemens, 1976)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Siemens R3m/V diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .0449
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11475
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.83
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type
'empirical via \y scans (SHELXLTL-Plus; Sheldrick, 1990)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.02
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.744
_refine_diff_density_min         -1.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.502
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4544
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .0598
_refine_ls_shift/esd_max         .193
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0709
_reflns_number_observed          4544
_reflns_number_total             10909
_reflns_observed_criterion       F>6\s(F)
_cod_data_source_file            fg1123.cif
_cod_data_source_block           CS0022
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0005F^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)+0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C75 H67 N O P3 Te10 Ta'
_cod_database_code               2005495