#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:52:29 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179676 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/28/4512850.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_4512850
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            'C15 H12 N2 O S'
_chemical_formula_weight         268.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.491(3)
_cell_angle_beta                 86.540(3)
_cell_angle_gamma                81.432(2)
_cell_formula_units_Z            2
_cell_length_a                   4.1718(2)
_cell_length_b                   10.9716(4)
_cell_length_c                   14.1852(5)
_cell_measurement_temperature    296(2)
_cell_volume                     640.76(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8619
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.133
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                1634
_reflns_number_total             2277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501882v_si_002.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 4512848--4512851.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4512850
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
S1 S 1.19530(16) 1.12161(5) 0.06782(4) 0.0610(2) Uani 1 1 d .
C6 C 0.7241(5) 0.80313(17) 0.27577(14) 0.0445(5) Uani 1 1 d .
C5 C 0.8179(5) 0.92345(19) 0.25956(15) 0.0468(5) Uani 1 1 d .
C15 C 0.5254(5) 0.77655(17) 0.35809(14) 0.0445(5) Uani 1 1 d .
C10 C 0.4548(5) 0.65473(18) 0.37370(15) 0.0500(5) Uani 1 1 d .
C7 C 0.8362(5) 0.70899(19) 0.21216(15) 0.0522(5) Uani 1 1 d .
C11 C 0.2632(6) 0.6271(2) 0.45430(18) 0.0617(6) Uani 1 1 d .
C14 C 0.3932(5) 0.8653(2) 0.42561(15) 0.0523(6) Uani 1 1 d .
C9 C 0.5810(6) 0.5631(2) 0.30708(18) 0.0602(6) Uani 1 1 d .
C8 C 0.7622(6) 0.5885(2) 0.22932(18) 0.0604(6) Uani 1 1 d .
C13 C 0.2116(6) 0.8350(2) 0.50340(18) 0.0624(6) Uani 1 1 d .
C12 C 0.1455(6) 0.7142(2) 0.51852(19) 0.0658(7) Uani 1 1 d .
C2 C 1.2774(5) 1.25430(19) 0.11757(16) 0.0542(6) Uani 1 1 d .
C4 C 1.0902(5) 1.06609(18) 0.17801(14) 0.0493(5) Uani 1 1 d .
C3 C 1.2242(7) 1.2439(2) 0.21108(18) 0.0699(7) Uani 1 1 d .
C1 C 1.3885(6) 1.3582(2) 0.05983(17) 0.0687(7) Uani 1 1 d .
H1A H 1.4251 1.4222 0.1009 0.103 Uiso 1 1 calc R
H1B H 1.2249 1.3903 0.0173 0.103 Uiso 1 1 calc R
H1C H 1.5867 1.3285 0.0243 0.103 Uiso 1 1 calc R
O1 O 1.0196(4) 0.72678(16) 0.13333(11) 0.0686(5) Uani 1 1 d .
N2 N 0.9922(4) 0.94963(15) 0.18529(12) 0.0513(5) Uani 1 1 d .
N1 N 1.1183(5) 1.13753(17) 0.24730(13) 0.0683(6) Uani 1 1 d .
H3 H 1.252(6) 1.307(2) 0.2561(16) 0.083(8) Uiso 1 1 d .
H5 H 0.745(5) 0.9871(17) 0.3088(13) 0.054(6) Uiso 1 1 d .
H14 H 0.430(5) 0.9505(18) 0.4165(13) 0.053(6) Uiso 1 1 d .
H13 H 0.126(5) 0.897(2) 0.5503(15) 0.071(7) Uiso 1 1 d .
H12 H 0.012(6) 0.696(2) 0.5756(16) 0.074(7) Uiso 1 1 d .
H11 H 0.221(5) 0.546(2) 0.4631(15) 0.073(7) Uiso 1 1 d .
H9 H 0.535(5) 0.482(2) 0.3191(14) 0.069(7) Uiso 1 1 d .
H8 H 0.844(5) 0.528(2) 0.1831(15) 0.068(7) Uiso 1 1 d .
H1 H 1.048(8) 0.809(3) 0.133(2) 0.136(13) Uiso 1 1 d .
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'
H H 0.0000 0.0000 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C4 S1 C2 89.95(10)
C7 C6 C15 119.13(18)
C7 C6 C5 119.58(19)
C15 C6 C5 121.26(18)
N2 C5 C6 122.16(19)
C14 C15 C10 117.1(2)
C14 C15 C6 123.78(18)
C10 C15 C6 119.15(18)
C11 C10 C9 121.4(2)
C11 C10 C15 119.8(2)
C9 C10 C15 118.8(2)
O1 C7 C6 122.68(19)
O1 C7 C8 116.7(2)
C6 C7 C8 120.6(2)
C12 C11 C10 121.5(2)
C13 C14 C15 121.5(2)
C8 C9 C10 122.0(2)
C9 C8 C7 120.3(2)
C14 C13 C12 120.9(2)
C11 C12 C13 119.2(2)
C3 C2 C1 129.5(2)
C3 C2 S1 107.89(17)
C1 C2 S1 122.60(17)
N1 C4 N2 126.34(19)
N1 C4 S1 115.20(16)
N2 C4 S1 118.44(15)
C2 C3 N1 118.2(2)
C5 N2 C4 118.47(17)
C4 N1 C3 108.74(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 C4 1.719(2)
S1 C2 1.722(2)
C6 C7 1.398(3)
C6 C15 1.440(3)
C6 C5 1.441(3)
C5 N2 1.294(3)
C15 C14 1.413(3)
C15 C10 1.420(3)
C10 C11 1.408(3)
C10 C9 1.419(3)
C7 O1 1.343(3)
C7 C8 1.413(3)
C11 C12 1.356(3)
C14 C13 1.363(3)
C9 C8 1.346(3)
C13 C12 1.402(3)
C2 C3 1.336(3)
C2 C1 1.499(3)
C4 N1 1.295(2)
C4 N2 1.398(2)
C3 N1 1.384(3)
