3-(4-Bromophenyl)-1-(3-thienyl)-2-propen-1-one (BTC)
He, Y.; Wu, Q.; Su, G.; Acta Crystallographica Section C 51 (1995) 1167–1168; doi:10.1107/S0108270194013843

data_2003511
_publ_section_title
;
 3-(4-Bromophenyl)-1-(3-thienyl)-2-propen-1-one (BTC)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1167
_journal_page_last               1168
_journal_paper_doi               10.1107/S0108270194013843
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C13 H9 Br1 O1 S1'
_chemical_formula_sum            'C13 H9 Br O S'
_chemical_formula_weight         293.18
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90.
_cell_angle_beta                 95.80(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   5.978(2)
_cell_length_b                   4.945(2)
_cell_length_c                   20.168(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      16.8
_cell_measurement_theta_min      14.8
_cell_volume                     593.1(3)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            3062
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.57
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5252
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.64
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.75
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.39
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1529
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.056
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F~o~)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          1529
_reflns_number_total             2914
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1178.cif
_cod_data_source_block           ab1178a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^2^(F~o~)' 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~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        593.2(6)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C13 H9 Br1 O1 S1'
_cod_database_code               2003511