3-(4-Chlorophenyl)-1-(3-thienyl)-2-propen-1-one
Youping, H.; Jianqiu, S.; Genbo, S.; Acta Crystallographica Section C 50 (1994) 804–805; doi:10.1107/S0108270193010947

data_2009710
_publ_section_title
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 3-(4-Chlorophenyl)-1-(3-thienyl)-2-propen-1-one
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              804
_journal_page_last               805
_journal_paper_doi               10.1107/S0108270193010947
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C13 H9 Cl O S'
_chemical_formula_weight         248.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90.0
_cell_angle_beta                 95.94(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.9420(10)
_cell_length_b                   4.868(2)
_cell_length_c                   20.104(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      10
_cell_measurement_theta_min      5
_cell_volume                     578.4(3)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.021941
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            2782
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        1
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  1.1164
_exptl_absorpt_correction_T_min  0.8068
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_density_meas      1.43
_exptl_crystal_density_method    'flotation in ?'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.64
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2009
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.02
_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         0.065
_reflns_number_observed          2009
_reflns_number_total             2650
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hu1058.cif
_cod_data_source_block           hu1058_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 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_sg_symbol_H-M      'P 21'
_cod_database_code               2009710