Inclusion Compounds of Thiourea and Peralkylated Ammonium Salts. VI. Hydrogen-Bonded Host Lattices Constructed From Thiourea and Anions of Oxalic Acid and Fumaric Acid
Li, Q.; Mak, T. C. W.; Acta Crystallographica Section B 53 (1997) 252–261; doi:10.1107/S0108768196012918

data_2101820
_publ_section_title
;
 Inclusion Compounds of Thiourea and Peralkylated Ammonium Salts. VI.
 Hydrogen-Bonded Host Lattices Constructed From Thiourea and Anions of
 Oxalic Acid and Fumaric Acid
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              252
_journal_page_last               261
_journal_paper_doi               10.1107/S0108768196012918
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '(C H3 )4 N 1+, C4 H3 O4 1-, C S (N H2 )2 '
_chemical_formula_sum            'C9 H19 N3 O4 S'
_chemical_formula_weight         265.3
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                104.79(4)
_cell_angle_beta                 91.72(4)
_cell_angle_gamma                101.30(4)
_cell_formula_units_Z            2
_cell_length_a                   6.269(2)
_cell_length_b                   8.118(4)
_cell_length_c                   14.562(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     700.1(6)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2452
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   '\y scan (Kopfmann & Huber, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       block
_exptl_crystal_F_000             284
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .22
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.41
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     195
_refine_ls_number_reflns         1543
_refine_ls_R_factor_obs          0.078
_refine_ls_shift/esd_max         0.019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.00002|F~o~|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.089
_reflns_number_observed          1543
_reflns_number_total             2222
_reflns_observed_criterion       F~o~>4\s(F~o~)
_cod_data_source_file            hr0032.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.00002|F~o~|^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~o~) + 0.00002|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        700.1(4)
_cod_original_formula_sum        'C9 H19 N3 O4 S1'
_cod_database_code               2101820