#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:43:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179933 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/28/7022840.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_7022840
loop_
_publ_author_name
'Ladouceur, Sébastien'
'Donato, Loïc'
'Romain, Maxime'
'Mudraboyina, Bhanu P.'
'Johansen, Michael B.'
'Wisner, James A.'
'Zysman-Colman, Eli'
_publ_section_title
;
 A rare case of dual emission in a neutral heteroleptic iridium(III)
 complex.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8838
_journal_page_last               8847
_journal_paper_doi               10.1039/c3dt33115f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C10 H10 N2 O2 S'
_chemical_formula_sum            'C10 H10 N2 O2 S'
_chemical_formula_weight         222.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 104.8170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.3350(4)
_cell_length_b                   9.6877(4)
_cell_length_c                   19.7442(9)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.93
_cell_volume                     1911.10(14)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24310
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  0.9564
_exptl_absorpt_correction_T_min  0.9156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0328
_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)+(0.1000P)²+0.0341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                2187
_reflns_number_total             2383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt33115f.txt
_cod_data_source_block           b12029_0m
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               7022840
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S 1.03152(3) 0.13695(3) 0.375441(16) 0.01966(16) Uani 1 1 d .
C1 C 0.78993(13) 0.49069(13) 0.58162(7) 0.0236(3) Uani 1 1 d .
H1 H 0.7102 0.5402 0.5807 0.028 Uiso 1 1 calc R
C2 C 0.88798(14) 0.48347(14) 0.64463(7) 0.0245(3) Uani 1 1 d .
H2 H 0.8756 0.5280 0.6854 0.029 Uiso 1 1 calc R
C3 C 1.00415(14) 0.40997(14) 0.64681(7) 0.0245(3) Uani 1 1 d .
H3 H 1.0728 0.4030 0.6891 0.029 Uiso 1 1 calc R
C4 C 1.01812(13) 0.34706(14) 0.58625(7) 0.0220(3) Uani 1 1 d .
H4 H 1.0963 0.2956 0.5861 0.026 Uiso 1 1 calc R
C5 C 0.91472(13) 0.36073(11) 0.52528(7) 0.0174(3) Uani 1 1 d .
C6 C 0.92143(12) 0.29844(12) 0.45745(6) 0.0170(3) Uani 1 1 d .
C7 C 1.02289(12) 0.21493(13) 0.45180(7) 0.0216(3) Uani 1 1 d .
H7 H 1.0933 0.1987 0.4925 0.026 Uiso 1 1 calc R
C8 C 0.89778(12) 0.21118(13) 0.31619(7) 0.0195(3) Uani 1 1 d .
H8 H 0.8866 0.1915 0.2679 0.023 Uiso 1 1 calc R
C9 C 0.80804(12) 0.29538(12) 0.33395(6) 0.0171(3) Uani 1 1 d .
C10 C 0.69244(14) 0.35568(13) 0.27968(7) 0.0219(3) Uani 1 1 d .
H10A H 0.6081 0.3266 0.2894 0.033 Uiso 1 1 calc R
H10B H 0.6954 0.3231 0.2331 0.033 Uiso 1 1 calc R
H10C H 0.6984 0.4566 0.2812 0.033 Uiso 1 1 calc R
N1 N 0.80176(11) 0.43195(11) 0.52246(6) 0.0203(3) Uani 1 1 d .
N2 N 0.81688(10) 0.33358(11) 0.40158(6) 0.0176(2) Uani 1 1 d .
H2A H 0.7517 0.3838 0.4099 0.021 Uiso 1 1 calc R
O1 O 1.15619(10) 0.17360(11) 0.35877(5) 0.0268(2) Uani 1 1 d .
O2 O 1.01243(11) -0.01125(10) 0.37932(6) 0.0295(3) Uani 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
O1 S1 O2 113.16(6)
O1 S1 C7 109.95(6)
O2 S1 C7 110.59(7)
O1 S1 C8 110.36(6)
O2 S1 C8 110.60(6)
C7 S1 C8 101.58(6)
N1 C1 C2 123.59(12)
N1 C1 H1 118.2
C2 C1 H1 118.2
C3 C2 C1 118.72(12)
C3 C2 H2 120.6
C1 C2 H2 120.6
C4 C3 C2 118.72(12)
C4 C3 H3 120.6
C2 C3 H3 120.6
C3 C4 C5 118.53(13)
C3 C4 H4 120.7
C5 C4 H4 120.7
N1 C5 C4 123.30(12)
N1 C5 C6 114.26(11)
C4 C5 C6 122.44(11)
C7 C6 N2 123.31(11)
C7 C6 C5 122.23(11)
N2 C6 C5 114.46(10)
C6 C7 S1 123.65(10)
C6 C7 H7 118.2
S1 C7 H7 118.2
C9 C8 S1 124.19(10)
C9 C8 H8 117.9
S1 C8 H8 117.9
C8 C9 N2 122.69(11)
C8 C9 C10 121.60(11)
N2 C9 C10 115.70(11)
C9 C10 H10A 109.5
C9 C10 H10B 109.5
H10A C10 H10B 109.5
C9 C10 H10C 109.5
H10A C10 H10C 109.5
H10B C10 H10C 109.5
C1 N1 C5 117.13(12)
C9 N2 C6 124.03(11)
C9 N2 H2A 118.0
C6 N2 H2A 118.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 O1 1.4531(10)
S1 O2 1.4538(10)
S1 C7 1.7090(13)
S1 C8 1.7232(13)
C1 N1 1.3327(17)
C1 C2 1.3909(19)
C1 H1 0.9500
C2 C3 1.387(2)
C2 H2 0.9500
C3 C4 1.3821(19)
C3 H3 0.9500
C4 C5 1.3968(18)
C4 H4 0.9500
C5 N1 1.3450(16)
C5 C6 1.4866(17)
C6 C7 1.3514(16)
C6 N2 1.3750(15)
C7 H7 0.9500
C8 C9 1.3473(17)
C8 H8 0.9500
C9 N2 1.3659(16)
C9 C10 1.5041(16)
C10 H10A 0.9800
C10 H10B 0.9800
C10 H10C 0.9800
N2 H2A 0.8800
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
N1 C1 C2 C3 -0.8(2)
C1 C2 C3 C4 0.2(2)
C2 C3 C4 C5 0.3(2)
C3 C4 C5 N1 -0.1(2)
C3 C4 C5 C6 179.15(12)
N1 C5 C6 C7 -174.92(11)
C4 C5 C6 C7 5.73(19)
N1 C5 C6 N2 5.42(16)
C4 C5 C6 N2 -173.92(11)
N2 C6 C7 S1 -2.56(19)
C5 C6 C7 S1 177.82(9)
O1 S1 C7 C6 123.77(12)
O2 S1 C7 C6 -110.54(12)
C8 S1 C7 C6 6.88(13)
O1 S1 C8 C9 -123.22(12)
O2 S1 C8 C9 110.78(12)
C7 S1 C8 C9 -6.63(13)
S1 C8 C9 N2 1.92(19)
S1 C8 C9 C10 -179.30(9)
C2 C1 N1 C5 0.94(19)
C4 C5 N1 C1 -0.45(18)
C6 C5 N1 C1 -179.80(11)
C8 C9 N2 C6 4.50(19)
C10 C9 N2 C6 -174.34(11)
C7 C6 N2 C9 -4.20(19)
C5 C6 N2 C9 175.45(10)
