#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/02/4310258.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_4310258
loop_
_publ_author_name
'Timothy G. Carter'
'Elisabeth Rather Healey'
'Melanie A. Pitt'
'Darren W. Johnson'
_publ_section_title
;
Secondary Bonding Interactions Observed in Two Arsenic Thiolate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9634
_journal_page_last               9636
_journal_paper_doi               10.1021/ic051522o
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C14 H11 N O2 S'
_chemical_formula_weight         257.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.735(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1026(11)
_cell_length_b                   12.9398(17)
_cell_length_c                   11.2969(16)
_cell_measurement_reflns_used    617
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      19.74
_cell_measurement_theta_min      2.39
_cell_volume                     1183.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6845
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0614
_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)+(0.0846P)²+0.0029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1827
_reflns_number_gt                1323
_reflns_number_total             2604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051522osi20050906_014930.cif
_cod_data_source_block           tc1090c
_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_database_code               4310258
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.25506(13) -0.01119(7) 0.49491(9) 0.0644(4) Uani 1 1 d . . .
H1S H 0.2039 -0.0343 0.5829 0.077 Uiso 1 1 d R . .
N1 N 0.2014(3) 0.30210(18) 0.52359(19) 0.0311(6) Uani 1 1 d . . .
O1 O 0.3611(3) 0.30163(18) 0.69183(18) 0.0518(7) Uani 1 1 d . . .
C4 C 0.1327(4) 0.3510(3) 0.4234(2) 0.0357(8) Uani 1 1 d . . .
O2 O 0.0522(3) 0.3005(2) 0.35125(19) 0.0585(7) Uani 1 1 d . . .
C6 C 0.3006(3) 0.3515(2) 0.6098(2) 0.0310(7) Uani 1 1 d . . .
C7 C 0.2814(5) 0.6242(3) 0.4898(4) 0.0637(12) Uani 1 1 d . . .
C8 C 0.3732(6) 0.6749(3) 0.5811(5) 0.0831(17) Uani 1 1 d . . .
H8 H 0.3910 0.7473 0.5765 0.100 Uiso 1 1 calc R . .
C9 C 0.4150(4) 0.5156(3) 0.6837(3) 0.0548(10) Uani 1 1 d . . .
H9 H 0.4634 0.4795 0.7493 0.066 Uiso 1 1 calc R . .
C10 C 0.1682(4) 0.1917(2) 0.5398(3) 0.0424(8) Uani 1 1 d . . .
H10A H 0.0581 0.1748 0.5045 0.051 Uiso 1 1 calc R . .
H10B H 0.1665 0.1758 0.6255 0.051 Uiso 1 1 calc R . .
C11 C 0.1618(4) 0.4626(3) 0.4117(3) 0.0393(8) Uani 1 1 d . . .
C12 C 0.0943(5) 0.5150(3) 0.3147(3) 0.0644(12) Uani 1 1 d . . .
H12 H 0.0300 0.4798 0.2558 0.077 Uiso 1 1 calc R . .
C13 C 0.2109(7) 0.6739(4) 0.3898(5) 0.097(2) Uani 1 1 d . . .
H13 H 0.2255 0.7464 0.3816 0.116 Uiso 1 1 calc R . .
C14 C 0.3244(3) 0.4628(2) 0.5977(3) 0.0338(8) Uani 1 1 d . . .
C15 C 0.2551(4) 0.5156(2) 0.4999(3) 0.0379(8) Uani 1 1 d . . .
C16 C 0.2984(4) 0.1253(2) 0.4823(3) 0.0406(8) Uani 1 1 d . . .
H16A H 0.4076 0.1401 0.5202 0.049 Uiso 1 1 calc R . .
H16B H 0.3039 0.1439 0.3974 0.049 Uiso 1 1 calc R . .
C17 C 0.1242(7) 0.6233(4) 0.3058(5) 0.094(2) Uani 1 1 d . . .
H17 H 0.0815 0.6601 0.2388 0.112 Uiso 1 1 calc R . .
C18 C 0.4351(6) 0.6220(4) 0.6738(5) 0.0894(18) Uani 1 1 d . . .
H18 H 0.4945 0.6581 0.7346 0.107 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 N1 C6 124.3(3) . . ?
C4 N1 C10 118.1(2) . . ?
C6 N1 C10 117.5(2) . . ?
O2 C4 N1 119.4(3) . . ?
O2 C4 C11 123.4(3) . . ?
N1 C4 C11 117.2(3) . . ?
O1 C6 N1 119.8(3) . . ?
O1 C6 C14 122.7(3) . . ?
N1 C6 C14 117.4(2) . . ?
C13 C7 C8 124.5(5) . . ?
C13 C7 C15 117.2(4) . . ?
C8 C7 C15 118.3(4) . . ?
C18 C8 C7 120.7(4) . . ?
C14 C9 C18 119.6(4) . . ?
N1 C10 C16 111.3(2) . . ?
C12 C11 C15 120.7(4) . . ?
C12 C11 C4 119.4(3) . . ?
C15 C11 C4 119.9(3) . . ?
C11 C12 C17 118.2(4) . . ?
C17 C13 C7 122.6(5) . . ?
C9 C14 C15 120.3(3) . . ?
C9 C14 C6 119.4(3) . . ?
C15 C14 C6 120.2(3) . . ?
C14 C15 C11 120.9(3) . . ?
C14 C15 C7 119.1(3) . . ?
C11 C15 C7 120.0(3) . . ?
C10 C16 S1 112.2(2) . . ?
C13 C17 C12 121.2(4) . . ?
C8 C18 C9 121.9(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C16 1.807(3) . ?
N1 C4 1.398(4) . ?
N1 C6 1.398(3) . ?
N1 C10 1.467(4) . ?
O1 C6 1.220(3) . ?
C4 O2 1.218(3) . ?
C4 C11 1.471(4) . ?
C6 C14 1.461(4) . ?
C7 C13 1.407(6) . ?
C7 C8 1.414(6) . ?
C7 C15 1.426(5) . ?
C8 C18 1.335(6) . ?
C9 C14 1.381(4) . ?
C9 C18 1.392(6) . ?
C10 C16 1.522(4) . ?
C11 C12 1.387(4) . ?
C11 C15 1.411(4) . ?
C12 C17 1.426(6) . ?
C13 C17 1.335(7) . ?
C14 C15 1.402(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660872
