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_2101822
_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
'(C3 H7 )4 N 1+, C4 H3 O4 1-, C S (N H2 )2 , 2H2 O'
_chemical_formula_sum            'C17 H39 N3 O6 S'
_chemical_formula_weight         413.6
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 104.940(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   16.866(4)
_cell_length_b                   8.3110(10)
_cell_length_c                   17.603(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     2384.1(7)
_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  0.030
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3865
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   '\y scan (Kopfmann & Huber, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .36
_exptl_crystal_size_min          .32
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.72
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2785
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.0003|F~o~|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          2785
_reflns_number_total             3728
_reflns_observed_criterion       F~o~>4\s(F~o~)
_cod_data_source_file            hr0032.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.0003|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~) + 0.0003|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2384.0(9)
_cod_original_sg_symbol_H-M      'P1 2/n 1'
_cod_original_formula_sum        'C17 H39 N3 O6 S1'
_cod_database_code               2101822