Tris(5-acetyl-3-thienyl)methane‒cyclononanone (1/1) inclusion compound
Pang, L.; Brisse, F.; Acta Crystallographica Section C 50 (1994) 1947–1950; doi:10.1107/S0108270194002489

data_2010265
_publ_section_title
;
 Tris(5-acetyl-3-thienyl)methane--cyclononanone (1/1) inclusion
 compound
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1947
_journal_page_last               1950
_journal_paper_doi               10.1107/S0108270194002489
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C19 H16 O3 S3 , C9 H16 O'
_chemical_formula_sum            'C28 H32 O4 S3'
_chemical_formula_weight         528.7
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 109.400(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.994(2)
_cell_length_b                   19.464(4)
_cell_length_c                   13.4170(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    220
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      20.0
_cell_volume                     2708.1(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10110
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_count 400
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    2.71
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    '1.30 (220 K)'
_exptl_crystal_density_meas      1.24(2)
_exptl_crystal_density_meas_temp 295(2)
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.44
_refine_ls_number_parameters     414
_refine_ls_number_reflns         4255
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.61
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          4256
_reflns_number_total             5138
_reflns_observed_criterion       I>1.96\s(I)
_cod_data_source_file            cr1100.cif
_cod_data_source_block           cr1100a
_cod_depositor_comments
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 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-05

The following automatic conversions were performed:

Tag '_exptl_crystal_density_meas' value '1.24(2) room temperature'
was modified to '1.24(2)'. New tag '_exptl_crystal_density_meas_temp'
was created. The value of new tag set to - '295(2)'.

Automatic conversion script
Id: cif_fix_values 3130 2015-03-20 13:55:49Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0001F^2^]' 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)+0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010265