Tris(5-acetyl-3-thienyl)methane–tetrachloromethane (2/1) inclusion compound
Pang, L.; Hynes, R. C.; Whitehead, M. A.; Acta Crystallographica Section C 50 (1994) 615–617; doi:10.1107/S0108270193009072

data_2009596
_publ_section_title
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 Tris(5-acetyl-3-thienyl)methane--tetrachloromethane (2/1) inclusion
 compound
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              615
_journal_page_last               617
_journal_paper_doi               10.1107/S0108270193009072
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C19 H16 O3 S3,C Cl4'
_chemical_formula_sum            'C39 H32 Cl4 O6 S6'
_chemical_formula_weight         930.8
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                88.90(2)
_cell_angle_beta                 77.46(2)
_cell_angle_gamma                78.77(2)
_cell_formula_units_Z            2
_cell_length_a                   11.638(3)
_cell_length_b                   13.684(3)
_cell_length_c                   14.235(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12.5
_cell_volume                     2169.9(11)
_diffrn_measurement_device       Rigaku
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6016
_diffrn_reflns_theta_max         22.45
_diffrn_standards_decay_%        0.45
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.59
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_density_meas      1.42
_exptl_crystal_density_method    'flotation in KI/H~2~O'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.81
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     523
_refine_ls_number_reflns         3227
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.098
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          3227
_reflns_number_total             5682
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            cd1049.cif
_cod_data_source_block           cd1049_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2170.0(10)
_cod_database_code               2009596