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#$Date: 2016-03-24 03:03:52 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179611 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/75/4507523.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_4507523
loop_
_publ_author_name
'Heine, Johanna'
'Hołyńska, Małgorzata'
'Reuter, Marco'
'Haas, Benedikt'
'Chatterjee, Sangam'
'Koch, Martin'
'Gries, Katharina I.'
'Volz, Kerstin'
'Dehnen, Stefanie'
_publ_section_title
;
 In(SAr)3As a Building Block for 3D and Helical Coordination Polymers
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1252
_journal_paper_doi               10.1021/cg301724v
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         '(C18 H15 In N4 S3), 1.5(C18 H12 N6)'
_chemical_formula_sum            'C30 H23 In N4 S3'
_chemical_formula_weight         650.52
_space_group_IT_number           211
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I 4 2 3'
_symmetry_space_group_name_H-M   'I 4 3 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   22.375(2)
_cell_length_b                   22.375(2)
_cell_length_c                   22.375(2)
_cell_measurement_reflns_used    15594
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.42
_cell_measurement_theta_min      2.64
_cell_volume                     11201.8(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  IPDS2
_diffrn_measurement_method       ω
_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  0.1760
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23161
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Stoe X-area ver. 1.54'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.88
_refine_diff_density_min         -1.51
_refine_diff_density_rms         0.13
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.15(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1652
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0863
_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)+(0.1519P)²+74.3489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2173
_refine_ls_wR_factor_ref         0.2199
_reflns_number_gt                1615
_reflns_number_total             1652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301724v_si_002.cif
_cod_data_source_block           1
_cod_database_code               4507523
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'z, x, y'
'-x, z, y'
'-z, -x, y'
'x, -z, y'
'z, -x, -y'
'x, z, -y'
'-z, x, -y'
'-x, -z, -y'
'y, z, x'
'-z, -y, -x'
'-z, y, x'
'z, y, -x'
'z, -y, x'
'y, -z, -x'
'-y, -z, x'
'-y, z, -x'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'x+1/2, z+1/2, -y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, x+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+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
In1 In 0.7500 1.0000 0.5000 0.0452(5) Uani 1 4 d SD . .
N1 N 0.7500 0.9279(3) 0.5721(3) 0.040(2) Uani 1 2 d SU . .
N2 N 0.7939(4) 0.7500 0.7061(4) 0.075(6) Uani 1 2 d S . .
C2 C 0.7065(6) 0.9206(6) 0.6142(6) 0.081(4) Uani 1 1 d . . .
H2 H 0.6736 0.9474 0.6125 0.098 Uiso 1 1 calc R A .
C3 C 0.7054(5) 0.8790(5) 0.6581(5) 0.073(4) Uani 1 1 d . A .
H3 H 0.6737 0.8784 0.6863 0.087 Uiso 1 1 calc R . .
C4 C 0.7500 0.8385(4) 0.6615(4) 0.056(4) Uani 1 2 d S . .
C5 C 0.7500 0.7905(6) 0.7095(6) 0.050(3) Uani 1 2 d SU A .
S1 S 0.7422(8) 1.0795(5) 0.5696(4) 0.0767(18) Uani 0.25 1 d PD A -1
C6 C 0.685(2) 1.1716(7) 0.570(3) 0.140(14) Uani 0.25 1 d PGD A -1
H6 H 0.7197 1.1874 0.5881 0.168 Uiso 0.25 1 calc PR A -1
C7 C 0.6845(10) 1.1140(6) 0.5473(17) 0.097(8) Uani 0.25 1 d PGD A -1
C8 C 0.6330(10) 1.0909(5) 0.5212(7) 0.097(9) Uani 0.25 1 d PGD A -1
H8 H 0.6330 1.0515 0.5055 0.117 Uiso 0.25 1 calc PR A -1
C9 C 0.5815(14) 1.1256(12) 0.518(2) 0.114(11) Uani 0.25 1 d PG A -1
H9 H 0.5463 1.1099 0.5005 0.137 Uiso 0.25 1 calc PR A -1
C10 C 0.582(2) 1.1833(11) 0.541(2) 0.134(13) Uani 0.25 1 d PG A -1
H10 H 0.5464 1.2070 0.5393 0.161 Uiso 0.25 1 calc PR A -1
C11 C 0.633(2) 1.2063(6) 0.567(2) 0.160(15) Uani 0.25 1 d PG A -1
H11 H 0.6331 1.2457 0.5831 0.192 Uiso 0.25 1 calc PR A -1
S2 S 0.6546(3) 1.0465(3) 0.5430(3) 0.0767(18) Uani 0.50 1 d PGD A -2
C12 C 0.6981(13) 1.2208(11) 0.5332(14) 0.140(14) Uani 0.50 1 d PGU A -2
H12 H 0.7265 1.2478 0.5496 0.168 Uiso 0.50 1 calc PR A -2
C13 C 0.6997(10) 1.1608(11) 0.5489(10) 0.097(8) Uani 0.50 1 d PGDU A -2
H13 H 0.7291 1.1467 0.5760 0.116 Uiso 0.50 1 calc PR A -2
C14 C 0.6581(11) 1.1213(8) 0.5249(11) 0.097(9) Uani 0.50 1 d PGDU A -2
C15 C 0.6150(11) 1.1419(11) 0.4851(11) 0.114(11) Uani 0.50 1 d PGDU A -2
H15 H 0.5867 1.1150 0.4687 0.137 Uiso 0.50 1 calc PR A -2
C16 C 0.6135(12) 1.2020(12) 0.4694(12) 0.134(13) Uani 0.50 1 d PGU A -2
H16 H 0.5841 1.2161 0.4423 0.161 Uiso 0.50 1 calc PR A -2
C17 C 0.6551(15) 1.2415(8) 0.4934(15) 0.160(15) Uani 0.50 1 d PGU A -2
H17 H 0.6540 1.2825 0.4827 0.192 Uiso 0.50 1 calc PR A -2
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'
In In -0.7276 1.3100 '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'
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
N1 In1 N1 180.000(1) 5_576 .
N1 In1 S1 93.8(3) 5_576 34_654
N1 In1 S1 86.2(3) . 34_654
N1 In1 S1 93.8(3) 5_576 5_576
N1 In1 S1 86.2(3) . 5_576
S1 In1 S1 172.4(6) 34_654 5_576
N1 In1 S1 86.2(3) 5_576 40_666
N1 In1 S1 93.8(3) . 40_666
S1 In1 S1 171.6(9) 34_654 40_666
S1 In1 S1 11.4(6) 5_576 40_666
N1 In1 S1 86.2(3) 5_576 .
N1 In1 S1 93.8(3) . .
S1 In1 S1 11.4(6) 34_654 .
S1 In1 S1 171.6(9) 5_576 .
S1 In1 S1 172.4(6) 40_666 .
N1 In1 S2 88.78(12) 5_576 .
N1 In1 S2 91.22(12) . .
S1 In1 S2 60.8(5) 34_654 .
S1 In1 S2 119.4(5) 5_576 .
S1 In1 S2 127.6(5) 40_666 .
S1 In1 S2 52.2(5) . .
N1 In1 S2 91.2(10) 5_576 5_576
N1 In1 S2 88.8(10) . 5_576
S1 In1 S2 127.6(10) 34_654 5_576
S1 In1 S2 52.2(10) 5_576 5_576
S1 In1 S2 60.8(10) 40_666 5_576
S1 In1 S2 119.4(10) . 5_576
S2 In1 S2 67.2(10) . 5_576
N1 In1 S2 91(2) 5_576 34_654
N1 In1 S2 89(2) . 34_654
S1 In1 S2 52(2) 34_654 34_654
S1 In1 S2 128(2) 5_576 34_654
S1 In1 S2 119(2) 40_666 34_654
S1 In1 S2 61(2) . 34_654
S2 In1 S2 113(2) . 34_654
S2 In1 S2 177.5(2) 5_576 34_654
N1 In1 S2 89(2) 5_576 40_666
N1 In1 S2 91(2) . 40_666
S1 In1 S2 119(3) 34_654 40_666
S1 In1 S2 61(3) 5_576 40_666
S1 In1 S2 52(3) 40_666 40_666
S1 In1 S2 128(3) . 40_666
S2 In1 S2 177.5(2) . 40_666
S2 In1 S2 113(4) 5_576 40_666
S2 In1 S2 67(5) 34_654 40_666
C2 N1 C2 110.2(11) . 40_666
C2 N1 In1 124.9(6) . .
C2 N1 In1 124.9(6) 40_666 .
C5 N2 C5 112(2) . 17
C3 C2 N1 126.5(10) . .
C3 C2 H2 116.7 . .
N1 C2 H2 116.7 . .
C4 C3 C2 119.4(10) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C3 C4 C3 117.9(13) . 40_666
C3 C4 C5 121.0(7) . .
C3 C4 C5 121.0(7) 40_666 .
N2 C5 N2 128(2) . 9
N2 C5 C4 116.1(10) . .
N2 C5 C4 116.1(10) 9 .
C7 S1 In1 102.6(12) . .
C7 C6 C11 120.0 . .
C7 C6 H6 120.0 . .
C11 C6 H6 120.0 . .
C6 C7 C8 120.0 . .
C6 C7 S1 109.6(13) . .
C8 C7 S1 128.8(10) . .
C9 C8 C7 120.0 . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C10 120.0 . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C11 C10 C9 120.0 . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C6 120.0 . .
C10 C11 H11 120.0 . .
C6 C11 H11 120.0 . .
C14 S2 In1 105.5(9) . .
C13 C12 C17 120.0 . .
C13 C12 H12 120.0 . .
C17 C12 H12 120.0 . .
C12 C13 C14 120.0 . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C15 C14 C13 120.0 . .
C15 C14 S2 116.2(14) . .
C13 C14 S2 123.8(14) . .
C14 C15 C16 120.0 . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C15 C16 C17 120.0 . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C16 C17 C12 120.0 . .
C16 C17 H17 120.0 . .
C12 C17 H17 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 N1 2.283(10) 5_576
In1 N1 2.283(10) .
In1 S1 2.370(6) 34_654
In1 S1 2.370(6) 5_576
In1 S1 2.370(6) 40_666
In1 S1 2.370(6) .
In1 S2 2.562(6) .
In1 S2 2.56(6) 5_576
In1 S2 2.56(6) 34_654
In1 S2 2.562(6) 40_666
N1 C2 1.364(13) .
N1 C2 1.364(13) 40_666
N2 C5 1.339(7) .
N2 C5 1.339(7) 17
C2 C3 1.352(14) .
C2 H2 0.9500 .
C3 C4 1.351(12) .
C3 H3 0.9500 .
C4 C3 1.351(12) 40_666
C4 C5 1.52(2) .
C5 N2 1.339(7) 9
S1 C7 1.58(3) .
C6 C7 1.3900 .
C6 C11 1.3900 .
C6 H6 0.9500 .
C7 C8 1.3900 .
C8 C9 1.3900 .
C8 H8 0.9500 .
C9 C10 1.3900 .
C9 H9 0.9500 .
C10 C11 1.3900 .
C10 H10 0.9500 .
C11 H11 0.9500 .
S2 C14 1.724(19) .
C12 C13 1.3900 .
C12 C17 1.3900 .
C12 H12 0.9500 .
C13 C14 1.3900 .
C13 H13 0.9500 .
C14 C15 1.3900 .
C15 C16 1.3900 .
C15 H15 0.9500 .
C16 C17 1.3900 .
C16 H16 0.9500 .
C17 H17 0.9500 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 858.9 402.5
2 0.000 0.000 0.500 20.2 11.8
3 0.000 0.500 0.500 20.2 11.8
4 0.000 0.500 0.000 20.2 11.8
5 0.500 0.500 0.500 858.9 402.5
6 0.500 0.000 0.500 20.2 11.8
7 0.500 0.500 0.000 20.2 11.8
8 0.500 0.000 0.000 20.2 11.8
