A Thiourea–1,5-Cyclooctadiene Clathrate at 173 K
Garneau, I.; Raymond, S.; Brisse, F.; Acta Crystallographica Section C 51 (1995) 538–541; doi:10.1107/S0108270194007717

data_2003236
_publ_section_title
;
 A Thiourea--1,5-Cyclooctadiene Clathrate at 173 K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              538
_journal_page_last               541
_journal_paper_doi               10.1107/S0108270194007717
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '3C H4 N2 S , C8 H12'
_chemical_formula_sum            'C11 H24 N6 S3'
_chemical_formula_weight         336.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
;Cromer & Mann (1968) for non-H atoms and Stewart, Davidson & Simpson
(1965) for H atoms
;
_cell_angle_alpha                90
_cell_angle_beta                 110.73(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.241(5)
_cell_length_b                   16.05(5)
_cell_length_c                   9.630(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173
_cell_measurement_theta_max      25
_cell_measurement_theta_min      22
_cell_volume                     1769(6)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Graphite monochromated CuK\=\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7758
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        5.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         7
_exptl_absorpt_coefficient_mu    3.78
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      1.196
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max
'0.31 (inside the eight-membered ring,  1.16 \%A from C(18)'
_refine_diff_density_min         -0.40
_refine_ls_goodness_of_fit_obs   1.872
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     277
_refine_ls_number_reflns         2513
_refine_ls_R_factor_obs          0.0432
_refine_ls_shift/esd_max         0.011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0539
_reflns_number_observed          2513
_reflns_number_total             3265
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            bk1026.cif
_cod_data_source_block           bk1026a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0001F^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)+0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1769.5(12)
_cod_database_code               2003236