1-(1,3-Benzothiazol-2-yl)-2-(2-bromo-5-nitrophenyl)ethanone
Ruiwu, Tao; Barnes, Charles L.; Cox, Osvaldo; Hernàndez, Wigberto J.; Cardona, Damaris; Huang, Songping D.; Acta Crystallographica Section C 53 (1997) 801–803; doi:10.1107/S0108270197000656

data_2006228
_publ_contact_author
;
Songping D. Huang
Department of Chemistry
University of Puerto Rico
PO Box 23346
San Juan
PR 00931
USA
;
_publ_section_title
;
 1-(1,3-Benzothiazol-2-yl)-2-(2-bromo-5-nitrophenyl)ethanone
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              801
_journal_page_last               803
_journal_paper_doi               10.1107/S0108270197000656
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C15 H9 Br N2 O3 S '
_chemical_formula_sum            'C15 H9 Br N2 O3 S'
_chemical_formula_weight         377.21
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                98.956(9)
_cell_angle_beta                 97.030(10)
_cell_angle_gamma                99.326(9)
_cell_formula_units_Z            2
_cell_length_a                   5.6211(9)
_cell_length_b                   7.3560(10)
_cell_length_c                   18.144(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.2
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      20.0
_cell_volume                     722.9(2)
_computing_cell_refinement       CAD-4-PC
_computing_data_collection       'CAD-4-PC (Enraf-Nonius, 1994)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guagliardi, 1993)'
_diffrn_ambient_temperature      295.2
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2972
_diffrn_reflns_theta_max         24.97
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.009
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type
'empirical, \y scans (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             376.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.766
_refine_ls_hydrogen_treatment    'H atoms: calculated and fixed'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2056
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .0317
_refine_ls_shift/esd_max         0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w^-1^ = \s~c~^2^(F~o~) + (p^2^/4F~o~^2^) with p = 0.03'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0375
_reflns_number_observed          2056
_reflns_number_total             2539
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            jz1178.cif
_cod_data_source_block           SDH2007
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (21 time).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 31 time.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (21
time).

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (17 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w^-1^ = \s~c~^2^(F~o~) +
(p^2^/4F~o~^2^) with p = 0.03' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w^-1^ = \s~c~^2^(F~o~) + (p^2^/4F~o~^2^) with p = 0.03'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C15 H9 Br N2 O3 S '
_cod_database_code               2006228