Investigations of the Phase Transitions in Thiourea Inclusion Compounds with Cycloheptane, Cyclooctane, and Cyclooctanone
Thierry Maris; Michael J. Henson; Stephen J. Heyes; Keith Prout; Chem. Mater. 13 (2001) 2483–2492; doi:10.1021/cm991173u

data_4000690
_publ_section_title
;
 Investigations of the Phase Transitions in Thiourea Inclusion Compounds
 with Cycloheptane, Cyclooctane, and Cyclooctanone
;
_journal_name_full               'Chem. Mater.'
_journal_page_first              2483
_journal_page_last               2492
_journal_paper_doi               10.1021/cm991173u
_journal_volume                  13
_journal_year                    2001
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C8 H14 O, 3(C H4 N2 S)'
_chemical_formula_sum            'C11 H26 N6 O S3'
_chemical_formula_weight         354.59
_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'
_cell_angle_alpha                90
_cell_angle_beta                 117.098(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7610(15)
_cell_length_b                   15.631(2)
_cell_length_c                   10.3603(13)
_cell_measurement_temperature    293
_cell_volume                     1839.7(4)
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4068
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         74.33
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    3.75
_exptl_absorpt_correction_T_max  0.470
_exptl_absorpt_correction_T_min  0.450
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.630
_refine_ls_extinction_coef       202(16)
_refine_ls_extinction_method     'larson 1970'
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3428
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.079
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                3428
_reflns_number_total             3741
_reflns_threshold_expression     >3.00(i)
_cod_data_source_file            deposit.cif
_cod_data_source_block           tco8_295
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to the built-in table from CIF Core 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 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4000690