2-(4-Hydroxyphenyl)benzothiazole
Teo, S.-B.; Okechuckwu, R. C.; Teoh, S.-G.; Fun, H.-K.; Chinnakali, K.; Acta Crystallographica Section C 51 (1995) 1629–1630; doi:10.1107/S0108270195002071

data_2003806
_publ_section_title
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 2-(4-Hydroxyphenyl)benzothiazole
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1629
_journal_page_last               1630
_journal_paper_doi               10.1107/S0108270195002071
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'prepared in the laboratory'
_chemical_formula_sum            'C13 H9 N O S'
_chemical_formula_weight         227.3
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'SHELXTL/PC (Sheldrick, 1990)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.188(2)
_cell_length_b                   7.722(1)
_cell_length_c                   21.178(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      7.5
_cell_volume                     2156.7(5)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       2\q/\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2373
_diffrn_reflns_theta_max         55.0
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_T_max  0.9856
_exptl_absorpt_correction_T_min  0.7973
_exptl_absorpt_correction_type   'empirical (Ugozzoli, 1987)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      1.391
_exptl_crystal_density_method    flotation
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.34
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1781
_refine_ls_R_factor_obs          0.0371
_refine_ls_shift/esd_max         0.009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0010F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0573
_reflns_number_observed          1781
_reflns_number_total             2373
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            li1128.cif
_cod_data_source_block           li1128a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0010F^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)+0.0010F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2156.7(6)
_cod_database_code               2003806