<i>erythro</i>-1-(Benzothiazol-2-yl)-1,2-dibromo-2-(2-chloro-5-nitrophenyl)ethane
Alarcòn, Riquelio; Cox, Osvaldo; Rivera, Luis A.; Huang, Songping D.; Acta Crystallographica Section C 54 (1998) 68–69; doi:10.1107/S0108270197011840

data_2006962
_publ_section_title
<i>erythro</i>-1-(Benzothiazol-2-yl)-1,2-dibromo-2-(2-chloro-5-nitrophenyl)ethane
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              68
_journal_page_last               69
_journal_paper_doi               10.1107/S0108270197011840
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C15 H9 Br2 Cl N2 O2 S'
_chemical_formula_sum            'C15 H9 Br2 Cl N2 O2 S'
_chemical_formula_weight         476.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.51(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.557(4)
_cell_length_b                   14.518(5)
_cell_length_c                   11.094(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     1646.1(10)
_computing_cell_refinement       'CAD-4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      295.2
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.028
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3202
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.237
_exptl_absorpt_correction_T_max  0.069
_exptl_absorpt_correction_T_min  0.046
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             928.00
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.51
_refine_diff_density_max         1.41
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.905
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2300
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .053
_refine_ls_shift/esd_max         0.0034
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
'sigma; w = 1/[\s^2^~c~(F~o~) + (p^3^/4F~o~^2^)], with p = 0.03'
_refine_ls_wR_factor_obs         .061
_reflns_number_observed          2300
_reflns_number_total             3187
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            sx1024.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 32 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1646.1(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006962