Biological Activity of 4-(4-Bromophenyl)thiosemicarbazide
Seth, S.; Biswas, A.; Banerjee, A.; Chattopadhyay, S. K.; Ghosh, S.; Acta Crystallographica Section C 52 (1996) 2377–2379; doi:10.1107/S0108270195011000

data_2005421
_publ_section_title
;
 Biological Activity of 4-(4-Bromophenyl)thiosemicarbazide
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2377
_journal_page_last               2379
_journal_paper_doi               10.1107/S0108270195011000
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C7 H8 Br1 N3 S1'
_chemical_formula_sum            'C7 H8 Br N3 S'
_chemical_formula_weight         246.12
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 104.07(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.907(7)
_cell_length_b                   10.506(4)
_cell_length_c                   12.518(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      39.9
_cell_measurement_theta_min      25.1
_cell_volume                     1901.7(13)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54182
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2235
_diffrn_reflns_theta_max         52.2
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.54
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_meas      1.73
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.73
_refine_ls_extinction_coef       '\c = 0.0178(7)'
_refine_ls_extinction_method     'F* = F(1-\cF^2^/sin\q)'
_refine_ls_goodness_of_fit_obs   1.010
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     282
_refine_ls_number_reflns         1401
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.597
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.001215F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          1402
_reflns_number_total             1912
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            pt1014.cif
_cod_data_source_block           pt1014a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.001215F~o~^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~o~) + 0.001215F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1901.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C7 H8 Br1 N3 S1'
_cod_database_code               2005421