Structural Rationalization of the Phase Transition Behavior in a Solid Organic Inclusion Compound: Bromocyclohexane/Thiourea
Palmer, Benjamin A.; Kariuki, Benson M.; Morte-Ródenas, Anabel; Harris, Kenneth D. M.; Crystal Growth & Design 12 (2012) 577–; doi:10.1021/cg201656y

data_4503027
_publ_section_title
;
 Structural Rationalization of the Phase Transition Behavior in a Solid
 Organic Inclusion Compound: Bromocyclohexane/Thiourea
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              577
_journal_paper_doi               10.1021/cg201656y
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C9 H23 Br N6 S3'
_chemical_formula_weight         391.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.047(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6637(6)
_cell_length_b                   15.9623(7)
_cell_length_c                   12.4881(7)
_cell_measurement_temperature    110(2)
_cell_volume                     1759.17(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6456
_diffrn_reflns_theta_full        27.06
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    2.690
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_refine_diff_density_max         1.137
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3696
_refine_ls_number_restraints     260
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0965P)^2^+5.5569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2123
_reflns_number_gt                2757
_reflns_number_total             3696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201656y_si_001.cif
_cod_data_source_block           kdm0921d
_cod_original_cell_volume        1759.16(17)
_cod_database_code               4503027