#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:42:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179420 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/17/4331797.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4331797
loop_
_publ_author_name
'Moya-Cabrera, Mónica'
'Jancik, Vojtech'
'Castro, Rafael A.'
'Herbst-Irmer, Regine'
'Roesky, Herbert W.'
_publ_section_title
;
 Unusual In2N4Cores in Complexes Containing Triazole-Based
 Chalcogen−Phosphoranyl Ligands
;
_journal_issue                   13
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5167
_journal_page_last               5171
_journal_paper_doi               10.1021/ic051567p
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C56 H52 In2 N6 P4 S4'
_chemical_formula_weight         1290.80
_chemical_name_systematic
;

 

 ?

 

;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.24(3)
_cell_angle_beta                 85.73(3)
_cell_angle_gamma                63.71(3)
_cell_formula_units_Z            1
_cell_length_a                   11.431(3)
_cell_length_b                   11.503(3)
_cell_length_c                   11.741(3)
_cell_measurement_reflns_used    3659
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      57.89
_cell_measurement_theta_min      3.78
_cell_volume                     1379.4(7)
_computing_cell_refinement       'Bruker AXS SAINT (v 7.01A, Bruker 2003)'
_computing_data_collection       'Proteum (v 1.40, Bruker 2002)'
_computing_data_reduction        'Bruker AXS SAINT (v 7.01A, Bruker 2003)'
_computing_molecular_graphics    'Bruker AXS SHELXTL (v 6.12)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.602
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker three circle diffractometer'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  'mirror system'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13247
_diffrn_reflns_theta_full        57.89
_diffrn_reflns_theta_max         57.89
_diffrn_reflns_theta_min         3.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.534
_exptl_absorpt_correction_T_max  0.9107
_exptl_absorpt_correction_T_min  0.3289
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.00097(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         3659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0171
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0237P)²+1.0385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0459
_reflns_number_gt                3625
_reflns_number_total             3659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051567psup2.cif
_cod_data_source_block           compound3
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1379(1)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4331797
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
In1 In 0.103558(12) 0.648570(12) 0.484354(11) 0.01342(8) Uani 1 1 d .
S1 S 0.07917(5) 0.82502(5) 0.64605(5) 0.01707(13) Uani 1 1 d .
N1 N -0.04251(16) 0.62521(15) 0.61567(14) 0.0129(4) Uani 1 1 d .
C2 C -0.19857(19) 0.65755(19) 0.74956(17) 0.0128(4) Uani 1 1 d .
P1 P -0.09830(5) 0.85622(5) 0.70806(4) 0.01246(13) Uani 1 1 d .
P2 P -0.33928(5) 0.72269(5) 0.84877(4) 0.01188(13) Uani 1 1 d .
S2 S -0.45456(5) 0.90254(5) 0.80812(4) 0.01625(13) Uani 1 1 d .
C1 C -0.11938(19) 0.71081(19) 0.69516(17) 0.0122(4) Uani 1 1 d .
N2 N -0.07228(17) 0.52468(16) 0.62170(15) 0.0153(4) Uani 1 1 d .
N3 N -0.16542(17) 0.54196(16) 0.70257(15) 0.0156(4) Uani 1 1 d .
C3 C -0.1157(2) 0.89340(19) 0.85737(18) 0.0151(5) Uani 1 1 d .
C4 C -0.0101(2) 0.8204(2) 0.9247(2) 0.0229(5) Uani 1 1 d .
H4A H 0.0660 0.7522 0.8922 0.027 Uiso 1 1 calc R
C5 C -0.0159(3) 0.8471(2) 1.0386(2) 0.0274(6) Uani 1 1 d .
H5A H 0.0554 0.7960 1.0846 0.033 Uiso 1 1 calc R
C6 C -0.1252(2) 0.9478(2) 1.0857(2) 0.0260(6) Uani 1 1 d .
H6A H -0.1282 0.9668 1.1637 0.031 Uiso 1 1 calc R
C7 C -0.2298(2) 1.0207(2) 1.0196(2) 0.0231(5) Uani 1 1 d .
H7A H -0.3046 1.0900 1.0524 0.028 Uiso 1 1 calc R
C8 C -0.2269(2) 0.9939(2) 0.90556(19) 0.0184(5) Uani 1 1 d .
H8A H -0.2999 1.0435 0.8608 0.022 Uiso 1 1 calc R
C9 C -0.2262(2) 0.9847(2) 0.63022(18) 0.0160(5) Uani 1 1 d .
C10 C -0.2562(2) 1.1138(2) 0.6474(2) 0.0216(5) Uani 1 1 d .
H10A H -0.2128 1.1345 0.7030 0.026 Uiso 1 1 calc R
C11 C -0.3495(2) 1.2122(2) 0.5833(2) 0.0293(6) Uani 1 1 d .
H11A H -0.3724 1.3004 0.5969 0.035 Uiso 1 1 calc R
C12 C -0.4089(2) 1.1818(2) 0.4996(2) 0.0327(6) Uani 1 1 d .
H12A H -0.4720 1.2492 0.4551 0.039 Uiso 1 1 calc R
C13 C -0.3770(2) 1.0534(2) 0.4802(2) 0.0299(6) Uani 1 1 d .
H13A H -0.4163 1.0329 0.4211 0.036 Uiso 1 1 calc R
C14 C -0.2877(2) 0.9551(2) 0.54707(19) 0.0223(5) Uani 1 1 d .
H14A H -0.2685 0.8673 0.5359 0.027 Uiso 1 1 calc R
C15 C -0.27956(19) 0.69763(19) 0.99164(18) 0.0131(4) Uani 1 1 d .
C16 C -0.3460(2) 0.7913(2) 1.07197(19) 0.0172(5) Uani 1 1 d .
H16A H -0.4180 0.8700 1.0503 0.021 Uiso 1 1 calc R
C17 C -0.3075(2) 0.7699(2) 1.18394(19) 0.0194(5) Uani 1 1 d .
H17 H -0.3529 0.8342 1.2387 0.023 Uiso 1 1 calc R
C18 C -0.2032(2) 0.6553(2) 1.21571(19) 0.0188(5) Uani 1 1 d .
H18A H -0.1776 0.6406 1.2925 0.023 Uiso 1 1 calc R
C19 C -0.1358(2) 0.5620(2) 1.13605(19) 0.0193(5) Uani 1 1 d .
H19A H -0.0640 0.4834 1.1583 0.023 Uiso 1 1 calc R
C20 C -0.1725(2) 0.5827(2) 1.02431(19) 0.0173(5) Uani 1 1 d .
H20A H -0.1251 0.5190 0.9696 0.021 Uiso 1 1 calc R
C21 C -0.4158(2) 0.6144(2) 0.84186(17) 0.0142(5) Uani 1 1 d .
C22 C -0.3531(2) 0.4833(2) 0.87595(19) 0.0189(5) Uani 1 1 d .
H22A H -0.2678 0.4481 0.9038 0.023 Uiso 1 1 calc R
C23 C -0.4156(2) 0.4046(2) 0.8690(2) 0.0232(5) Uani 1 1 d .
H23A H -0.3727 0.3154 0.8919 0.028 Uiso 1 1 calc R
C24 C -0.5397(2) 0.4552(2) 0.8291(2) 0.0248(5) Uani 1 1 d .
H24A H -0.5817 0.4007 0.8241 0.030 Uiso 1 1 calc R
C25 C -0.6029(2) 0.5851(2) 0.7962(2) 0.0230(5) Uani 1 1 d .
H25A H -0.6888 0.6199 0.7696 0.028 Uiso 1 1 calc R
C26 C -0.5413(2) 0.6647(2) 0.80215(18) 0.0184(5) Uani 1 1 d .
H26A H -0.5848 0.7538 0.7791 0.022 Uiso 1 1 calc R
C27 C 0.2972(2) 0.5053(2) 0.5178(2) 0.0226(5) Uani 1 1 d .
H27A H 0.3508 0.4851 0.4461 0.034 Uiso 1 1 calc R
H27B H 0.2937 0.4265 0.5511 0.034 Uiso 1 1 calc R
H27C H 0.3356 0.5388 0.5713 0.034 Uiso 1 1 calc R
C28 C -0.0052(2) 0.7883(2) 0.35685(19) 0.0207(5) Uani 1 1 d .
H28A H 0.0394 0.7625 0.2817 0.031 Uiso 1 1 calc R
H28B H -0.0121 0.8735 0.3736 0.031 Uiso 1 1 calc R
H28C H -0.0930 0.7930 0.3568 0.031 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 '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
C28 In1 C27 141.64(9) . .
C28 In1 N1 107.59(8) . .
C27 In1 N1 109.90(8) . .
C28 In1 N2 88.25(8) . 2_566
C27 In1 N2 88.14(8) . 2_566
N1 In1 N2 83.53(6) . 2_566
C28 In1 S1 96.71(7) . .
C27 In1 S1 98.43(7) . .
N1 In1 S1 78.32(5) . .
N2 In1 S1 161.84(4) 2_566 .
P1 S1 In1 96.74(4) . .
N2 N1 C1 108.15(16) . .
N2 N1 In1 124.25(13) . .
C1 N1 In1 127.48(13) . .
N3 C2 C1 107.55(18) . .
N3 C2 P2 119.46(15) . .
C1 C2 P2 132.40(16) . .
C9 P1 C3 110.05(10) . .
C9 P1 C1 106.65(10) . .
C3 P1 C1 108.86(10) . .
C9 P1 S1 112.60(8) . .
C3 P1 S1 109.59(8) . .
C1 P1 S1 108.99(8) . .
C2 P2 C15 107.55(10) . .
C2 P2 C21 104.26(10) . .
C15 P2 C21 105.59(10) . .
C2 P2 S2 111.30(8) . .
C15 P2 S2 114.30(8) . .
C21 P2 S2 113.14(8) . .
N1 C1 C2 106.22(17) . .
N1 C1 P1 117.90(15) . .
C2 C1 P1 135.88(16) . .
N3 N2 N1 110.23(16) . .
N3 N2 In1 95.96(12) . 2_566
N1 N2 In1 148.11(13) . 2_566
N2 N3 C2 107.84(17) . .
C4 C3 C8 119.6(2) . .
C4 C3 P1 117.42(17) . .
C8 C3 P1 122.90(17) . .
C5 C4 C3 120.1(2) . .
C6 C5 C4 120.2(2) . .
C7 C6 C5 120.0(2) . .
C6 C7 C8 120.7(2) . .
C7 C8 C3 119.3(2) . .
C14 C9 C10 119.7(2) . .
C14 C9 P1 120.13(16) . .
C10 C9 P1 119.96(18) . .
C11 C10 C9 120.0(2) . .
C12 C11 C10 119.9(2) . .
C11 C12 C13 120.3(2) . .
C14 C13 C12 120.0(2) . .
C13 C14 C9 120.0(2) . .
C16 C15 C20 119.4(2) . .
C16 C15 P2 119.18(16) . .
C20 C15 P2 121.36(16) . .
C15 C16 C17 120.1(2) . .
C18 C17 C16 120.1(2) . .
C17 C18 C19 120.2(2) . .
C20 C19 C18 120.2(2) . .
C19 C20 C15 120.0(2) . .
C26 C21 C22 119.3(2) . .
C26 C21 P2 118.56(16) . .
C22 C21 P2 122.11(16) . .
C23 C22 C21 120.0(2) . .
C24 C23 C22 120.3(2) . .
C23 C24 C25 120.1(2) . .
C24 C25 C26 120.2(2) . .
C25 C26 C21 120.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 C28 2.136(2) .
In1 C27 2.140(2) .
In1 N1 2.2797(18) .
In1 N2 2.5832(18) 2_566
In1 S1 2.7798(10) .
S1 P1 1.9860(10) .
N1 N2 1.339(2) .
N1 C1 1.358(3) .
C2 N3 1.354(3) .
C2 C1 1.399(3) .
C2 P2 1.809(2) .
P1 C9 1.807(2) .
P1 C3 1.807(2) .
P1 C1 1.809(2) .
P2 C15 1.815(2) .
P2 C21 1.821(2) .
P2 S2 1.9477(11) .
N2 N3 1.327(3) .
N2 In1 2.5832(18) 2_566
C3 C4 1.395(3) .
C3 C8 1.397(3) .
C4 C5 1.382(3) .
C5 C6 1.381(4) .
C6 C7 1.379(4) .
C7 C8 1.389(3) .
C9 C14 1.386(3) .
C9 C10 1.394(3) .
C10 C11 1.386(3) .
C11 C12 1.379(4) .
C12 C13 1.386(4) .
C13 C14 1.385(3) .
C15 C16 1.389(3) .
C15 C20 1.401(3) .
C16 C17 1.389(3) .
C17 C18 1.381(3) .
C18 C19 1.383(3) .
C19 C20 1.381(3) .
C21 C26 1.392(3) .
C21 C22 1.398(3) .
C22 C23 1.388(3) .
C23 C24 1.379(4) .
C24 C25 1.383(4) .
C25 C26 1.388(3) .
