Synthesis and structure of <i>trans</i>-1,2,3-tris(3-thenoyl)cyclopropane
Antonio Saba; Acta Crystallographica Section C 50 (1994) 271–274; doi:10.1107/S0108270193008820

data_2009463
_publ_section_title
;
 Synthesis and structure of
 <i>trans</i>-1,2,3-tris(3-thenoyl)cyclopropane
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              271
_journal_page_last               274
_journal_paper_doi               10.1107/S0108270193008820
_journal_volume                  50
_journal_year                    1994
_chemical_formula_analytical     'C18 H12 O3 S3'
_chemical_formula_sum            'C18 H12 O3 S3'
_chemical_formula_weight         372.47
_chemical_melting_point          469.5(5)
_chemical_name_systematic
;
Trans-1,2,3-tris(3-thienoyl)cyclopropane
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.645(2)
_cell_length_b                   20.891(5)
_cell_length_c                   5.404(2)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      23.2
_cell_volume                     1653.3(8)
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measurement_device       'Rigaku AFC5R diffractometer'
_diffrn_measurement_method       '\w-2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '120 kW rotating anode generator'
_diffrn_radiation_type           'X-ray CuK\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2852
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_max         60.1
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.221
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   'empirical (azimuthal scan)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description
;
needles
;
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.29
_refine_ls_abs_structure_details
;
;
_refine_ls_goodness_of_fit_obs   1.96
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1032
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          1032
_reflns_number_total             1490
_reflns_observed_criterion       'I > 3\s(I)'
_cod_data_source_file            li1065.cif
_cod_data_source_block           2Y
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '469-470 K' was changed to '469.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '469-470 K' was changed to '469.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      ' P n a 21 '
_cod_database_code               2009463