#------------------------------------------------------------------------------
#$Date: 2019-10-28 05:12:58 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219674 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/44/4514486.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_4514486
loop_
_publ_author_name
'Chalana, Ashish'
'Karri, Ramesh'
'Das, Ranajit'
'Kumar, Binayak'
'Rai, Rakesh Kumar'
'Saxena, Himani'
'Gupta, Ashish'
'Banerjee, Mainak'
'Jha, Kunal Kumar'
'Roy, Gouriprasanna'
_publ_section_title
;
 Copper-Driven Deselenization: A Strategy for Selective Conversion of
 Copper Ion to Nanozyme and Its Implication for Copper-Related Disorders.
;
_journal_issue                   5
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              4766
_journal_page_last               4776
_journal_paper_doi               10.1021/acsami.8b16786
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C11 H14 N2 O2 S'
_chemical_formula_sum            'C11 H14 N2 O2 S'
_chemical_formula_weight         238.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 108.482(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1345(7)
_cell_length_b                   16.4281(12)
_cell_length_c                   8.2308(7)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.40
_cell_volume                     1171.43(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10677
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.357
_diffrn_reflns_theta_min         2.658
_diffrn_source                   X-ray
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       Cube
_exptl_crystal_F_000             504.0
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0455
_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)+(0.0644P)²+0.4379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1267
_reflns_Friedel_coverage         0.000
_reflns_number_gt                834
_reflns_number_total             1193
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am8b16786_si_003.cif
_cod_data_source_block           mo_complexEtOHSEtOH_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4514486
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.374
_shelx_estimated_absorpt_t_max   0.675
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
S1 S 0.5000 0.27581(5) 0.2500 0.0784(4) Uani 1 2 d S T P
O2 O 0.92526(16) 0.45363(10) 0.3630(2) 0.0701(5) Uani 1 1 d . . .
H002 H 1.0030 0.4702 0.4365 0.105 Uiso 1 1 calc R U .
N2 N 0.60812(17) 0.42641(9) 0.3573(2) 0.0506(4) Uani 1 1 d . . .
C1 C 0.5000 0.37678(17) 0.2500 0.0527(7) Uani 1 2 d S T P
C2 C 0.5685(2) 0.50725(11) 0.3182(3) 0.0497(5) Uani 1 1 d . . .
C10 C 0.7444(2) 0.39650(13) 0.4889(3) 0.0591(6) Uani 1 1 d . . .
H00A H 0.7186 0.3468 0.5373 0.071 Uiso 1 1 calc R U .
H00B H 0.7770 0.4364 0.5801 0.071 Uiso 1 1 calc R U .
C3 C 0.6382(2) 0.57915(12) 0.3902(3) 0.0614(6) Uani 1 1 d . . .
H007 H 0.7290 0.5793 0.4825 0.074 Uiso 1 1 calc R U .
C11 C 0.8753(2) 0.37998(13) 0.4196(3) 0.0661(6) Uani 1 1 d . . .
H00C H 0.9606 0.3554 0.5082 0.079 Uiso 1 1 calc R U .
H00D H 0.8418 0.3420 0.3248 0.079 Uiso 1 1 calc R U .
C4 C 0.5674(3) 0.65060(12) 0.3193(3) 0.0730(7) Uani 1 1 d . . .
H009 H 0.6108 0.7000 0.3655 0.088 Uiso 1 1 calc R U .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C11 O2 H002 109.5 . .
C1 N2 C2 109.85(16) . .
C1 N2 C10 123.58(17) . .
C2 N2 C10 126.55(17) . .
N2 C1 N2 106.7(2) 2_655 .
N2 C1 S1 126.63(11) 2_655 .
N2 C1 S1 126.64(11) . .
C3 C2 N2 131.88(19) . .
C3 C2 C2 121.33(13) . 2_655
N2 C2 C2 106.78(11) . 2_655
N2 C10 C11 111.99(16) . .
N2 C10 H00A 109.2 . .
C11 C10 H00A 109.2 . .
N2 C10 H00B 109.2 . .
C11 C10 H00B 109.2 . .
H00A C10 H00B 107.9 . .
C4 C3 C2 117.1(2) . .
C4 C3 H007 121.4 . .
C2 C3 H007 121.4 . .
O2 C11 C10 110.32(17) . .
O2 C11 H00C 109.6 . .
C10 C11 H00C 109.6 . .
O2 C11 H00D 109.6 . .
C10 C11 H00D 109.6 . .
H00C C11 H00D 108.1 . .
C3 C4 C4 121.56(13) . 2_655
C3 C4 H009 119.2 . .
C4 C4 H009 119.2 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C1 1.659(3) .
O2 C11 1.423(2) .
O2 H002 0.8200 .
N2 C1 1.366(2) .
N2 C2 1.387(2) .
N2 C10 1.452(2) .
C1 N2 1.366(2) 2_655
C2 C3 1.383(3) .
C2 C2 1.392(4) 2_655
C10 C11 1.504(3) .
C10 H00A 0.9700 .
C10 H00B 0.9700 .
C3 C4 1.378(3) .
C3 H007 0.9300 .
C11 H00C 0.9700 .
C11 H00D 0.9700 .
C4 C4 1.388(5) 2_655
C4 H009 0.9300 .
