3-Benzyl-5-phenyl-2-<i>p</i>-tolylthiophene
Freeman, F.; Lu, H.; Ziller, J. W.; Rodriguez, E.; Acta Crystallographica Section C 51 (1995) 657–659; doi:10.1107/S0108270194007833

data_2003345
_publ_section_title
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 3-Benzyl-5-phenyl-2-<i>p</i>-tolylthiophene
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              657
_journal_page_last               659
_journal_paper_doi               10.1107/S0108270194007833
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C24 H20 S'
_chemical_formula_weight         340.5
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 91.474(12)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.9314(8)
_cell_length_b                   18.920(3)
_cell_length_c                   15.866(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    168
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      10.0
_cell_volume                     1779.9(4)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0094
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3587
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.176
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_method     'See text'
_refine_ls_goodness_of_fit_obs   2.23
_refine_ls_hydrogen_treatment    'H atom treatment: see text'
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2749
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0003F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          2749
_reflns_number_total             2984
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            hh1053.cif
_cod_data_source_block           hh1053a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0003F^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)+0.0003F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2003345