Polymorphism and Structure in a Pentamorphic Guest−Host Material: The Tris(5-acetyl-3-thienyl) Methane (TATM) Inclusion Compound with 1,3-Dichloropropane
Sidhu, Paul S.; Enright, Gary D.; Udachin, Konstantin A.; Ripmeester, John A.; Crystal Growth & Design 4 (2004) 1249–; doi:10.1021/cg049765z

data_4505369
_publ_section_title
;
 Polymorphism and Structure in a Pentamorphic Guest&#x2212;Host
 Material:&#x2009; The Tris(5-acetyl-3-thienyl) Methane (TATM) Inclusion
 Compound with 1,3-Dichloropropane
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1249
_journal_paper_doi               10.1021/cg049765z
_journal_volume                  4
_journal_year                    2004
_chemical_formula_sum            'C20.5 H19 Cl O3 S3'
_chemical_formula_weight         444.99
_chemical_name_systematic
;tris (5-acetyl-3-thienyl) methane (TATM) /1,3-dichloropropane inclusion compound  
 ? 
;
_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_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                 109.967(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.715(3)
_cell_length_b                   12.723(3)
_cell_length_c                   13.893(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2112.4(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0770
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16361
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4331
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                2439
_reflns_number_total             4331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049765zsi20040710_014615.cif
_cod_data_source_block           form_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' 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 
;
_cod_original_cell_volume        2112.5(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C20.50 H19 Cl O3 S3'
_cod_database_code               4505369