Bis{2-[1-(thiosemicarbazono)ethyl]pyridinium} hexakis(nitrato-<i>O</i>,<i>O</i>')thorate(IV) tetramethanol solvate
Abram, Ulrich; Bonfada, Elida; Schulz Lang, Ernesto; Acetylpyridinium thiosemicarbazone)hexanitratothorate(IV); Acta Crystallographica Section C 55 (1999) 1479–1482; doi:10.1107/S0108270199007556

data_2008932
_publ_section_title
;
 Bis{2-[1-(thiosemicarbazono)ethyl]pyridinium}
 hexakis(nitrato-<i>O</i>,<i>O</i>')thorate(IV) tetramethanol solvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1479
_journal_page_last               1482
_journal_paper_doi               10.1107/S0108270199007556
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          ' (C8 H11 N4 S)2 [Th(NO3 )6 ], 4CH3 OH'
_chemical_formula_moiety         '2C8 H11 N4 S +, N6 O18 Th 2- , 4CH4 O '
_chemical_formula_sum            'C20 H38 N14 O22 S2 Th'
_chemical_formula_weight         1122.80
_chemical_name_systematic
'Acetylpyridinium thiosemicarbazone)hexanitratothorate(IV)'
_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-97
_cell_angle_alpha                64.85(3)
_cell_angle_beta                 71.36(3)
_cell_angle_gamma                76.37(3)
_cell_formula_units_Z            1
_cell_length_a                   9.070(3)
_cell_length_b                   10.974(5)
_cell_length_c                   12.102(4)
_cell_measurement_reflns_used    3
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      14.90
_cell_measurement_theta_min      9.83
_cell_volume                     1026.2(7)
_computing_cell_refinement       'SET4 (Enraf Nonius, 1989)'
_computing_data_collection       'CAD4 Software (Enraf Nonius, 1989)'
_computing_data_reduction
'PLATON (Spek, 1998a) and  HELENA (Spek, 1998b)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      208(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       '\w scans'
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5315
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         3.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.830
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   'PLATON (Spek, 1998a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.020
_refine_diff_density_min         -1.015
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.0391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                4435
_reflns_number_total             4460
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ka1328.cif
_cod_data_source_block           thtsc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.0391P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0389P)^2^+0.0391P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1026.2(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2008932
_cod_database_fobs_code          2008932