Water and tris(5-acetyl-3-thienyl)methane (TATM) assemble into a one-dimensional channel compound.
Sidhu, Paul S; Udachin, Konstantin A; Ripmeester, John A; Chemical communications (Cambridge, England)  (2004) 1358–1359; doi:10.1039/b315603F

data_7102666
_publ_section_title
;
 Water and tris(5-acetyl-3-thienyl)methane (TATM) assemble into a
 one-dimensional channel compound.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1358
_journal_page_last               1359
_journal_paper_doi               10.1039/b315603F
_journal_year                    2004
_chemical_formula_moiety         'C19 H16 O3 S3'
_chemical_formula_sum            'C19 H20 O5 S3'
_chemical_formula_weight         424.53
_chemical_name_common            'Tris(5-acetyl-3-thienyl)methane (TATM)'
_chemical_name_systematic
;
Tris(5-acetyl-3-thienyl)methane (TATM)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.980(3)
_cell_angle_beta                 89.572(3)
_cell_angle_gamma                80.703(3)
_cell_formula_units_Z            4
_cell_length_a                   8.7607(13)
_cell_length_b                   10.7929(15)
_cell_length_c                   21.794(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2033.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18418
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.9258
_exptl_absorpt_correction_T_min  0.8916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7151
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1313P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.2057
_reflns_number_gt                4369
_reflns_number_total             7151
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b315603f.txt
_cod_data_source_block           ku131
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7102666