Thiodicarb
Ammon, H. L.; Seymour, R. J.; Huffman, W. M.; D'Silva, T. D. J.; Acta Crystallographica Section C 51 (1995) 1619–1621; doi:10.1107/S0108270195000795

data_2003769
_publ_section_title
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 Thiodicarb
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1619
_journal_page_last               1621
_journal_paper_doi               10.1107/S0108270195000795
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C10 H18 N4 O4 S3'
_chemical_formula_weight         354.5
_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           IntTabIV
_cell_angle_alpha                113.667(6)
_cell_angle_beta                 98.617(7)
_cell_angle_gamma                91.947(8)
_cell_formula_units_Z            2
_cell_length_a                   5.9355(6)
_cell_length_b                   11.258(1)
_cell_length_c                   13.7293(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.86
_cell_measurement_theta_min      19.99
_cell_volume                     826.27(13)
_computing_data_collection       'Enraf-Nonius CAD-4 software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976); ChemDraw (1989)'
_computing_publication_material  'PLOTMD (Luo, Ammon & Gilliland, 1989)'
_computing_structure_solution    'MITHRIL (Gilmore, 1983)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4873
_diffrn_reflns_theta_max         140
_diffrn_standards_decay_%        -7.1+-0.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    4.13
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_description       'Flat, knife blade'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       1.4E-6(9)
_refine_ls_extinction_method     'Zachariasen (1968)'
_refine_ls_goodness_of_fit_obs   1.23
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2354
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.09
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          2354
_reflns_number_total             3164
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1160.cif
_cod_data_source_block           cr1160a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        826.3(3)
_cod_database_code               2003769