#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:17:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178378 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/00/4020035.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4020035
loop_
_publ_author_name
'Peter Stanetty'
'Michael Schnürch'
'Kurt Mereiter'
'Marko D. Mihovilovic'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              567
_journal_page_last               574
_journal_paper_doi               10.1021/jo0484326
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C9 H13 Br N2 O S'
_chemical_formula_sum            'C9 H13 Br N2 O S'
_chemical_formula_weight         277.18
_chemical_name_systematic
;
N-[5-Bromo-3-methyl-thiazol-2(3H)-ylidene]-2,2-dimethylpropanamide
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.461(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9778(13)
_cell_length_b                   7.1149(8)
_cell_length_c                   14.3189(16)
_cell_measurement_reflns_used    949
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      2.9
_cell_volume                     1203.7(2)
_diffrn_ambient_temperature      297(2)
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8404
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.561
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'program SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_refine_ls_extinction_coef       0.0021(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0723P)²+0.4136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                1735
_reflns_number_total             2288
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               4020035
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br 0.78209(5) 0.2500 0.36085(5) 0.0837(3) Uani 1 2 d S . .
S S 0.52917(11) 0.2500 0.38783(8) 0.0527(3) Uani 1 2 d S . .
O O 0.3435(3) 0.2500 0.4522(2) 0.0747(12) Uani 1 2 d S . .
N1 N 0.4644(4) 0.2500 0.2088(2) 0.0481(9) Uani 1 2 d S . .
N2 N 0.3110(3) 0.2500 0.2901(3) 0.0515(10) Uani 1 2 d S . .
C1 C 0.4197(4) 0.2500 0.2901(3) 0.0454(11) Uani 1 2 d S . .
C2 C 0.5801(4) 0.2500 0.2210(4) 0.0528(12) Uani 1 2 d S . .
H2 H 0.6211 0.2500 0.1712 0.063 Uiso 1 2 calc SR . .
C3 C 0.6279(4) 0.2500 0.3123(4) 0.0541(12) Uani 1 2 d S . .
C4 C 0.2757(4) 0.2500 0.3759(3) 0.0555(12) Uani 1 2 d S . .
C5 C 0.1477(5) 0.2500 0.3732(4) 0.0686(16) Uani 1 2 d S . .
C6 C 0.0994(6) 0.0856(15) 0.3235(8) 0.274(7) Uani 1 1 d . . .
H6A H 0.0189 0.0857 0.3216 0.411 Uiso 1 1 calc R . .
H6B H 0.1313 -0.0251 0.3557 0.411 Uiso 1 1 calc R . .
H6C H 0.1157 0.0866 0.2601 0.411 Uiso 1 1 calc R . .
C7 C 0.1192(7) 0.2500 0.4699(6) 0.140(4) Uani 1 2 d S . .
H7A H 0.0385 0.2500 0.4662 0.210 Uiso 1 2 d SR . .
H7B H 0.1504 0.1398 0.5031 0.210 Uiso 1 1 d R . .
C8 C 0.3938(5) 0.2500 0.1159(3) 0.0627(14) Uani 1 2 d S . .
H8A H 0.3156 0.2500 0.1232 0.094 Uiso 1 2 d SR . .
H8B H 0.4096 0.1398 0.0816 0.094 Uiso 1 1 d R . .
Br' Br 0.18005(5) 0.2500 0.75204(5) 0.0794(3) Uani 1 2 d S . .
S' S 0.42752(11) 0.2500 0.86557(8) 0.0521(3) Uani 1 2 d S . .
O' O 0.6091(3) 0.2500 0.9922(2) 0.0661(10) Uani 1 2 d S . .
N1' N 0.5082(4) 0.2500 0.7117(2) 0.0520(10) Uani 1 2 d S . .
N2' N 0.6522(4) 0.2500 0.8423(3) 0.0518(10) Uani 1 2 d S . .
C1' C 0.5453(4) 0.2500 0.8068(3) 0.0468(11) Uani 1 2 d S . .
C2' C 0.3917(5) 0.2500 0.6841(3) 0.0556(12) Uani 1 2 d S . .
H2' H 0.3562 0.2500 0.6213 0.067 Uiso 1 2 calc SR . .
C3' C 0.3365(5) 0.2500 0.7570(3) 0.0549(12) Uani 1 2 d S . .
C4' C 0.6802(4) 0.2500 0.9393(3) 0.0509(11) Uani 1 2 d S . .
C5' C 0.8056(5) 0.2500 0.9784(4) 0.0635(14) Uani 1 2 d S . .
C6' C 0.8295(6) 0.0899(14) 1.0451(8) 0.249(6) Uani 1 1 d . . .
H6'A H 0.9087 0.0875 1.0707 0.373 Uiso 1 1 calc R . .
H6'B H 0.8086 -0.0256 1.0122 0.373 Uiso 1 1 calc R . .
H6'C H 0.7865 0.1043 1.0957 0.373 Uiso 1 1 calc R . .
C7' C 0.8776(7) 0.2500 0.9100(6) 0.219(9) Uani 1 2 d S . .
H7'A H 0.9550 0.2500 0.9411 0.329 Uiso 1 2 d SR . .
H7'B H 0.8635 0.1398 0.8712 0.329 Uiso 1 1 d R . .
C8' C 0.5881(5) 0.2500 0.6452(3) 0.0663(15) Uani 1 2 d S . .
H8'A H 0.6641 0.2500 0.6794 0.099 Uiso 1 2 d SR . .
H8'B H 0.5764 0.1398 0.6061 0.099 Uiso 1 1 d R . .
