#------------------------------------------------------------------------------
#$Date: 2015-04-02 13:22:18 +0200 (jue 02 de abr de 2015) $
#$Revision: 134621 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/01/4020158.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_4020158
loop_
_publ_author_name
'Irishi N. N. Namboothiri'
'Madhu Ganesh'
'Shaikh M. Mobin'
'Miriam Cojocaru'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2235
_journal_page_last               2243
_journal_paper_doi               10.1021/jo048262x
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C9 H11 N O3 S'
_chemical_formula_weight         213.25
_chemical_name_systematic
;
3-((-Nitromethyl)-1,6,7,7a-tetrahydro-3a,6-epoxy-2-benzothiophene
;
_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
_cell_angle_alpha                100.476(6)
_cell_angle_beta                 99.667(6)
_cell_angle_gamma                104.537(4)
_cell_formula_units_Z            2
_cell_length_a                   5.6300(3)
_cell_length_b                   9.5080(5)
_cell_length_c                   9.7400(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.4900
_cell_measurement_theta_min      6.5400
_cell_volume                     483.63(6)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Nonius MACH3'
_diffrn_measurement_method       ω/q-scan
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1598
_diffrn_reflns_theta_max         24.91
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        '<3% '
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
psi-scan (North, Philips & Mathews, 1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0458P)²+0.2093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                1469
_reflns_number_total             1598
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+0.2093P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0458P)^2^+0.2093P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4020158
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.28902(10) 0.51009(6) 0.86640(6) 0.04762(19) Uani 1 d . . .
N1 N -0.1668(4) 0.2256(2) 0.6987(2) 0.0544(5) Uani 1 d . . .
O1 O -0.3538(5) 0.1295(2) 0.6976(4) 0.1210(11) Uani 1 d . . .
O2 O 0.0333(4) 0.20249(19) 0.6951(2) 0.0748(6) Uani 1 d . . .
O3 O 0.1718(2) 0.72823(14) 0.63361(14) 0.0370(3) Uani 1 d . . .
C1 C -0.1955(4) 0.3776(2) 0.7009(3) 0.0426(5) Uani 1 d . . .
C2 C 0.0493(3) 0.4923(2) 0.7062(2) 0.0329(4) Uani 1 d . . .
C3 C 0.0130(3) 0.64598(19) 0.71203(19) 0.0317(4) Uani 1 d . . .
C4 C -0.2393(4) 0.6678(2) 0.6528(2) 0.0415(5) Uani 1 d . . .
C5 C -0.1872(4) 0.8006(2) 0.6243(2) 0.0474(5) Uani 1 d . . .
C6 C 0.0947(4) 0.8630(2) 0.6646(2) 0.0439(5) Uani 1 d . . .
C7 C 0.1715(5) 0.9063(3) 0.8308(3) 0.0550(6) Uani 1 d . . .
C8 C 0.1217(4) 0.7509(2) 0.8652(2) 0.0425(5) Uani 1 d . . .
C9 C 0.3586(4) 0.7113(3) 0.9241(2) 0.0502(5) Uani 1 d . . .
H2 H 0.113(4) 0.463(2) 0.622(2) 0.036(5) Uiso 1 d . . .
H8 H 0.006(4) 0.734(2) 0.922(2) 0.044(6) Uiso 1 d . . .
H6 H 0.174(4) 0.935(2) 0.618(2) 0.044(6) Uiso 1 d . . .
H1 H -0.263(4) 0.401(3) 0.782(3) 0.053(6) Uiso 1 d . . .
H4 H -0.401(5) 0.606(3) 0.650(3) 0.057(7) Uiso 1 d . . .
H5 H -0.295(5) 0.854(3) 0.596(3) 0.060(7) Uiso 1 d . . .
H9 H 0.407(5) 0.738(3) 1.024(3) 0.064(7) Uiso 1 d . . .
H1A H -0.319(5) 0.364(3) 0.616(3) 0.061(7) Uiso 1 d . . .
H9A H 0.503(5) 0.765(3) 0.887(3) 0.072(8) Uiso 1 d . . .
H7A H 0.069(5) 0.966(3) 0.867(3) 0.065(7) Uiso 1 d . . .
H7 H 0.353(5) 0.965(3) 0.864(3) 0.075(8) Uiso 1 d . . .
