Inclusion compounds of thiourea and peralkylated ammonium salts. III. Hydrogen-bonded host lattices built of thiourea and nitrate ions
Li, Q.; Mak, T. C. W.; Acta Crystallographica Section B 52 (1996) 989–998; doi:10.1107/S010876819600451X

data_2101627
_publ_section_title
;
 Inclusion compounds of thiourea and peralkylated ammonium salts. III.
 Hydrogen-bonded host lattices built of thiourea and nitrate ions
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              989
_journal_page_last               998
_journal_paper_doi               10.1107/S010876819600451X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C13 H32 N4 O3 S'
_chemical_formula_weight         324.51
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 92.31(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.784(2)
_cell_length_b                   14.421(3)
_cell_length_c                   15.078(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     1908.4(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  0.0283
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3586
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.23
_refine_ls_goodness_of_fit_obs   1.18
_refine_ls_hydrogen_treatment    'H atoms refined using a riding model'
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2507
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.0001|F~o~|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          2507
_reflns_number_total             3361
_reflns_observed_criterion       |F~o~|>4\s(|F~o~|)
_cod_data_source_file            cr0511.cif
_cod_data_source_block           cr0511d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.0001|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~) + 0.0001|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1908.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C13 H32 N4 O3 S1'
_cod_database_code               2101627