#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:52:29 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179676 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/28/4512849.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_4512849
loop_
_publ_author_name
'Phukan, Nithi'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Polymorphs of Thiazole-Derived Imines Connected to Hydroxyaromatics
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1843
_journal_paper_doi               10.1021/cg501882v
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C11 H10 N2 O S'
_chemical_formula_weight         218.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.209(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9955(8)
_cell_length_b                   5.0754(3)
_cell_length_c                   15.7830(9)
_cell_measurement_temperature    296(2)
_cell_volume                     1052.09(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7835
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0362
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0588
_reflns_number_gt                952
_reflns_number_total             1888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501882v_si_002.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 4512848--4512851.cif.'
_cod_original_sg_symbol_H-M      '     P 21/n'
_cod_database_code               4512849
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
S1 S 0.74505(4) 0.06815(12) 0.33379(3) 0.0648(2) Uani 1 1 d .
C5 C 0.56007(17) 0.5687(5) 0.37791(13) 0.0568(6) Uani 1 1 d .
H5 H 0.5723 0.5404 0.4390 0.068 Uiso 1 1 calc R
C6 C 0.48653(17) 0.7648(5) 0.33134(15) 0.0524(6) Uani 1 1 d .
C11 C 0.43540(18) 0.9096(5) 0.37758(15) 0.0661(7) Uani 1 1 d .
H11 H 0.4473 0.8729 0.4381 0.079 Uiso 1 1 calc R
C8 C 0.39727(19) 1.0167(5) 0.19826(15) 0.0720(7) Uani 1 1 d .
H8 H 0.3837 1.0535 0.1375 0.086 Uiso 1 1 calc R
C7 C 0.46571(17) 0.8217(5) 0.23983(16) 0.0572(6) Uani 1 1 d .
C9 C 0.34925(18) 1.1559(5) 0.2455(2) 0.0764(8) Uani 1 1 d .
H9 H 0.3032 1.2872 0.2165 0.092 Uiso 1 1 calc R
C10 C 0.36781(18) 1.1053(5) 0.33560(19) 0.0765(8) Uani 1 1 d .
H10 H 0.3351 1.2022 0.3675 0.092 Uiso 1 1 calc R
N2 N 0.60935(14) 0.4316(4) 0.33881(10) 0.0542(5) Uani 1 1 d .
C2 C 0.81689(16) -0.0775(4) 0.43343(13) 0.0549(6) Uani 1 1 d .
C4 C 0.68236(16) 0.2501(4) 0.38953(15) 0.0513(6) Uani 1 1 d .
C1 C 0.89856(17) -0.2754(4) 0.44052(13) 0.0749(7) Uani 1 1 d .
H1A H 0.9306 -0.3264 0.5025 0.112 Uiso 1 1 calc R
H1B H 0.9484 -0.1991 0.4186 0.112 Uiso 1 1 calc R
H1C H 0.8691 -0.4276 0.4050 0.112 Uiso 1 1 calc R
C3 C 0.78663(18) 0.0213(5) 0.49897(14) 0.0706(7) Uani 1 1 d .
H3 H 0.8163 -0.0351 0.5584 0.085 Uiso 1 1 calc R
N1 N 0.71067(15) 0.2082(4) 0.47602(12) 0.0719(6) Uani 1 1 d .
O1 O 0.51125(13) 0.6896(4) 0.19032(9) 0.0797(5) Uani 1 1 d .
H1 H 0.5472 0.5727 0.2211 0.120 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C4 S1 C2 90.21(11)
N2 C5 C6 122.7(2)
C11 C6 C7 118.0(2)
C11 C6 C5 120.2(2)
C7 C6 C5 121.8(2)
C10 C11 C6 121.4(2)
C9 C8 C7 120.4(2)
O1 C7 C8 118.2(2)
O1 C7 C6 121.6(2)
C8 C7 C6 120.2(2)
C8 C9 C10 121.0(2)
C11 C10 C9 119.0(2)
C5 N2 C4 119.33(19)
C3 C2 C1 129.0(2)
C3 C2 S1 107.73(18)
C1 C2 S1 123.29(16)
N1 C4 N2 127.2(2)
N1 C4 S1 115.26(17)
N2 C4 S1 117.56(16)
C2 C3 N1 118.4(2)
C4 N1 C3 108.44(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 C4 1.712(2)
S1 C2 1.7140(19)
C5 N2 1.279(2)
C5 C6 1.438(3)
C6 C11 1.395(3)
C6 C7 1.401(3)
C11 C10 1.374(3)
C8 C9 1.361(3)
C8 C7 1.376(3)
C7 O1 1.345(2)
C9 C10 1.379(3)
N2 C4 1.403(2)
C2 C3 1.343(3)
C2 C1 1.496(3)
C4 N1 1.301(2)
C3 N1 1.377(2)
