2-(2-Pyrrolyl)-1,3-benzothiazole
Davidović, Naka; Matković-Čalogović, Dubravka; Popović, Zora; Fišer-Jakić, Lelja; Acta Crystallographica Section C 55 (1999) 119–120; doi:10.1107/S0108270198011731

data_2008090
_publ_section_title
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 2-(2-Pyrrolyl)-1,3-benzothiazole
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              119
_journal_page_last               120
_journal_paper_doi               10.1107/S0108270198011731
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C11 H8 N2 S'
_chemical_formula_sum            'C11 H8 N2 S'
_chemical_formula_weight         200.25
_chemical_name_systematic
;
2-(2-Pyrrolyl)-benzothiazole
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.0916(9)
_cell_length_b                   8.0916(9)
_cell_length_c                   30.078(4)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.1
_cell_measurement_theta_min      7.8
_cell_volume                     1969.3(4)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1995)'
_computing_data_reduction        'XRED (Stoe & Cie, 1995)'
_computing_molecular_graphics
'PLATON97 (Spek, 1990), ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97, PLATON97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Philips PW1100 updated by Stoe'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.1470
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5310
_diffrn_reflns_theta_full        29.02
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        3.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      1.3
_exptl_crystal_density_method    'flotation in benzene/CCl~4~'
_exptl_crystal_description       bipyramid
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.113
_refine_diff_density_max         0.131
_refine_diff_density_min         -0.152
_refine_ls_abs_structure_details 'Flack  (1983)'
_refine_ls_abs_structure_Flack   0.12(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.2326
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                1857
_reflns_number_total             2791
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ka1289.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0247P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2008090
_cod_database_fobs_code          2008090