#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/54/2005421.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005421
loop_
_publ_author_name
'Seth, S.'
'Biswas, A.'
'Banerjee, A.'
'Chattopadhyay, S. K.'
'Ghosh, S.'
_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       ω-2θ
_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-\cF²/sinθ)'
_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/[σ²(Fₒ) + 0.001215Fₒ²]'
_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
;
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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1A) .9395(6) .0963(8) .7595(6) .062(4)
N(2A) .9574(6) .2105(8) .7085(6) .056(4)
C(3A) .9263(6) .2256(10) .6006(7) .043(4)
N(4A) .8785(6) .1289(8) .5443(7) .046(3)
C(5A) .8355(7) .1234(10) .4311(7) .043(4)
C(6A) .8445(8) .0122(11) .3759(8) .055(5)
C(7A) .7975(8) .0003(12) .2676(9) .056(5)
C(8A) .7411(7) .0971(11) .2146(7) .045(4)
C(9A) .7335(8) .2065(12) .2711(9) .050(5)
C(10A) .7796(7) .2203(11) .3806(8) .045(5)
Br(A) .6716(1) .0783(1) .0664(1) .0657(5)
S(A) .9533(2) .3626(3) .5431(2) .0561(11)
N(1B) .2265(8) .0987(13) .1076(8) .062(5)
N(2B) .1752(7) .1479(9) .1797(7) .049(4)
C(3B) .2113(7) .1445(9) .2873(7) .036(4)
N(4B) .2990(7) .1046(10) .3201(8) .064(5)
C(5B) .3522(7) .0981(13) .4310(9) .055(5)
C(6B) .3641(7) -.0156(13) .4867(10) .054(5)
C(7B) .4144(7) -.0220(12) .5953(8) .048(4)
C(8B) .4539(7) .0866(13) .6462(8) .055(5)
C(9B) .4419(8) .2026(14) .5932(10) .064(5)
C(10B) .3918(9) .2073(13) .4847(10) .062(6)
Br(B) .5243(1) .0781(1) .7946(1) .0799(6)
S(B) .1502(2) .1918(3) .3776(2) .0465(10)
H(11A) 1.003(4) .069(6) .780(5) .02(2)
H(12A) .943(7) .112(10) .826(8) .11(4)
H(2A) .987(5) .257(7) 0.745(5) .05(2)
H(4A) .855(6) .075(8) .579(7) .04(3)
H(6A) .885(7) -.063(9) .428(8) .08(4)
H(7A) .801(6) -.072(8) .237(7) .04(3)
H(9A) .706(6) .264(9) .246(7) .02(3)
H(10A) .771(6) .298(9) .415(6) .05(3)
H(11B) .199(7) .029(10) .089(8) .05(4)
H(12B) .239(7) .150(9) .064(7) .05(4)
H(2B) .114(5) .141(8) .157(6) .03(3)
H(4B) .325(7) .103(10) .271(8) .06(4)
H(6B) .335(5) -.090(8) .447(6) .03(3)
H(7B) .441(7) -.101(9) .640(8) .07(3)
H(9B) .469(8) .270(11) .634(9) .09(4)
H(10B) .383(6) .286(9) .450(7) .04(3)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N(1A) N(2A) C(3A) 120.3(8) no
N(2A) C(3A) S(A) 118.2(7) no
N(2A) C(3A) N(4A) 117.1(8) no
S(A) C(3A) N(4A) 124.7(8) no
C(3A) N(4A) C(5A) 128.0(8) no
N(4A) C(5A) C(6A) 117.6(8) no
N(4A) C(5A) C(10A) 120.8(9) no
C(10A) C(5A) C(6A) 121.4(10) no
C(5A) C(6A) C(7A) 118.9(10) no
C(6A) C(7A) C(8A) 120.8(10) no
C(7A) C(8A) C(9A) 119.1(11) no
C(8A) C(9A) C(10A) 121.1(10) no
C(9A) C(10A) C(5A) 118.7(9) no
C(7A) C(8A) Br(A) 121.0(7) no
C(9A) C(8A) Br(A) 119.8(7) no
N(1B) N(2B) C(3B) 119.3(8) no
N(2B) C(3B) S(B) 121.4(7) no
N(2B) C(3B) N(4B) 116.5(9) no
S(B) C(3B) N(4B) 122.1(8) no
C(3B) N(4B) C(5B) 125.8(10) no
N(4B) C(5B) C(6B) 120.7(11) no
N(4B) C(5B) C(10B) 120.2(10) no
C(10B) C(5B) C(6B) 119.1(13) no
C(5B) C(6B) C(7B) 120.9(11) no
C(6B) C(7B) C(8B) 119.0(10) no
C(7B) C(8B) C(9B) 121.5(13) no
C(8B) C(9B) C(10B) 118.7(11) no
C(9B) C(10B) C(5B) 120.7(12) no
C(7B) C(8B) Br(B) 119.3(8) no
C(9B) C(8B) Br(B) 119.2(8) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1A) N(2A) 1.420(10) yes
C(3A) S(A) 1.700(10) yes
C(8A) Br(A) 1.903(8) yes
N(1B) N(2B) 1.420(10) yes
C(3B) S(B) 1.690(10) yes
C(8B) Br(B) 1.901(9) yes
N(2A) C(3A) 1.320(10) no
C(3A) N(4A) 1.340(10) no
N(4A) C(5A) 1.410(10) no
C(5A) C(6A) 1.38(2) no
C(6A) C(7A) 1.370(10) no
C(7A) C(8A) 1.38(2) no
C(8A) C(9A) 1.37(2) no
C(9A) C(10A) 1.380(10) no
C(5A) C(10A) 1.370(10) no
N(2B) C(3B) 1.320(10) no
C(3B) N(4B) 1.340(10) no
N(4B) C(5B) 1.420(10) no
C(5B) C(6B) 1.37(2) no
C(6B) C(7B) 1.390(10) no
C(7B) C(8B) 1.37(2) no
C(8B) C(9B) 1.38(2) no
C(9B) C(10B) 1.38(2) no
C(5B) C(10B) 1.39(2) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
S(A) C(3A) N(2A) N(1A) -178.0(10) yes
C(5A) N(4A) C(3A) S(A) -5(2) yes
N(4A) C(3A) N(2A) N(1A) .0(10) yes
C(6A) C(5A) N(4A) C(3A) 138.0(10) yes
C(10A) C(5A) N(4A) C(3A) -48(2) yes
S(B) C(3B) N(2B) N(1B) -175.0(10) yes
C(5B) N(4B) C(3B) S(B) -1(2) yes
N(4B) C(3B) N(2B) N(1B) 6.0(10) yes
C(6B) C(5B) N(4B) C(3B) 100.0(10) yes
C(10B) C(5B) N(4B) C(3B) -79(2) yes
