Tetra-<i>n</i>-butylammonium Chloride–Thiourea (1/2), a Layer-Type Inclusion Compound
Li, Q.; Mak, T. C. W.; Acta Crystallographica Section C 52 (1996) 2830–2832; doi:10.1107/S0108270196008268

data_2005645
_publ_section_title
;
 Tetra-<i>n</i>-butylammonium Chloride--Thiourea (1/2), a Layer-Type
 Inclusion Compound
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2830
_journal_page_last               2832
_journal_paper_doi               10.1107/S0108270196008268
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C16 H36 N + , Cl - , 2C H4 N2 S'
_chemical_formula_structural     '(n-C4 H9 )4 N Cl, 2(N H2 )2 C S'
_chemical_formula_sum            'C18 H44 Cl N5 S2'
_chemical_formula_weight         430.15
_chemical_name_common            'Tetra-n-butylammonium Chloride-Thiourea (1/2)'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.754(2)
_cell_length_b                   8.857(2)
_cell_length_c                   16.748(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     1297.8(5)
_computing_cell_refinement       'Siemens diffractometer software'
_computing_data_collection       'Siemens diffractometer software'
_computing_data_reduction        'SHELXTL/PC (Sheldrick, 1990a)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V 4-circle-diffractometer'
_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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2108
_diffrn_reflns_theta_max         23.04
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   '\y scan (Kopfmann & Huber, 1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_meas      1.192
_exptl_crystal_density_method    'flotation in n-hexane/CCl~4~'
_exptl_crystal_description       'Transparent block'
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.280
_refine_ls_abs_structure_details 'Flack (1983) parameter = -0.2 (2)'
_refine_ls_abs_structure_Flack   -0.17(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_obs   1.098
_refine_ls_hydrogen_treatment    'H atoms riding, C-H 0.96 \%A'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         1959
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.095
_refine_ls_restrained_S_obs      1.139
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_obs          0.0501
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0911P)^2^+0.3415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1476
_refine_ls_wR_factor_obs         0.1371
_reflns_number_observed          1618
_reflns_number_total             1959
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1101.cif
_cod_data_source_block           tb4cl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0911P)^2^+0.3415P] 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^)+(0.0911P)^2^+0.3415P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005645