#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/24/4302458.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_4302458
loop_
_publ_author_name
'Jocelyn Alcántara-García'
'Vojtech Jancik'
'Joaquín Barroso'
'Sandra Hidalgo-Bonilla'
'Raymundo Cea-Olivares'
'Rubén A. Toscano'
'Mónica Moya-Cabrera'
_publ_section_title
;
Coordination Diversity of Aluminum Centers Molded by Triazole Based
Chalcogen Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5874
_journal_page_last               5883
_journal_paper_doi               10.1021/ic900166u
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C31 H35 Al2 N3 P2 S2'
_chemical_formula_sum            'C31 H35 Al2 N3 P2 S2'
_chemical_formula_weight         629.64
_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                95.56(2)
_cell_angle_beta                 96.66(3)
_cell_angle_gamma                104.70(3)
_cell_formula_units_Z            2
_cell_length_a                   8.159(2)
_cell_length_b                   12.158(3)
_cell_length_c                   18.367(3)
_cell_measurement_reflns_used    6844
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.25
_cell_volume                     1735.2(7)
_computing_cell_refinement       'Bruker AXS SAINT (v 7.01A, Bruker 2003)'
_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_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      173(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Smart Apex CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14139
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_T_max  0.9834
_exptl_absorpt_correction_T_min  0.8956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Sheldrick 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         6098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0458
_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)+(0.0640P)²+0.0093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                4773
_reflns_number_total             6098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900166u_si_009.cif
_cod_data_source_block           compound12
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4302458
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
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.79000(8) 0.82055(5) 0.35823(3) 0.02927(17) Uani 1 1 d . . .
N1 N 0.6546(2) 0.60789(16) 0.28579(10) 0.0294(5) Uani 1 1 d . . .
S1 S 0.98824(8) 0.75447(6) 0.38191(4) 0.03848(18) Uani 1 1 d . . .
C1 C 0.6468(3) 0.71794(19) 0.28629(12) 0.0269(5) Uani 1 1 d . . .
Al1 Al 0.81737(11) 0.56074(7) 0.35800(4) 0.0395(2) Uani 1 1 d . . .
P2 P 0.43767(8) 0.83262(5) 0.19466(3) 0.02836(16) Uani 1 1 d . . .
N2 N 0.5403(3) 0.54587(16) 0.22843(11) 0.0313(5) Uani 1 1 d . . .
S2 S 0.40576(9) 0.93786(6) 0.27474(4) 0.04019(19) Uani 1 1 d . . .
Al2 Al 0.46248(11) 0.37302(7) 0.19181(5) 0.0398(2) Uani 1 1 d . . .
C2 C 0.5244(3) 0.71953(19) 0.22768(12) 0.0269(5) Uani 1 1 d . . .
N3 N 0.4622(3) 0.61173(17) 0.19281(11) 0.0325(5) Uani 1 1 d . . .
C3 C 0.8623(3) 0.9553(2) 0.32550(13) 0.0322(6) Uani 1 1 d . . .
C4 C 0.9544(3) 0.9623(2) 0.26632(14) 0.0388(6) Uani 1 1 d . . .
H4A H 0.9748 0.8953 0.2424 0.047 Uiso 1 1 calc R . .
C5 C 1.0159(4) 1.0668(3) 0.24252(17) 0.0506(8) Uani 1 1 d . . .
H5A H 1.0781 1.0716 0.2018 0.061 Uiso 1 1 calc R . .
C6 C 0.9880(4) 1.1646(3) 0.27729(19) 0.0569(8) Uani 1 1 d . . .
H6A H 1.0308 1.2365 0.2606 0.068 Uiso 1 1 calc R . .
C7 C 0.8978(4) 1.1576(3) 0.33649(19) 0.0579(9) Uani 1 1 d . . .
H7A H 0.8796 1.2253 0.3607 0.069 Uiso 1 1 calc R . .
C8 C 0.8333(3) 1.0533(2) 0.36099(16) 0.0423(7) Uani 1 1 d . . .
H8A H 0.7702 1.0487 0.4015 0.051 Uiso 1 1 calc R . .
C9 C 0.6789(3) 0.8346(2) 0.43588(13) 0.0311(6) Uani 1 1 d . . .
C10 C 0.5035(3) 0.8026(3) 0.43040(14) 0.0428(7) Uani 1 1 d . . .
H10A H 0.4351 0.7733 0.3837 0.051 Uiso 1 1 calc R . .
C11 C 0.4267(3) 0.8130(3) 0.49289(15) 0.0503(8) Uani 1 1 d . . .
H11A H 0.3054 0.7897 0.4891 0.060 Uiso 1 1 calc R . .
C12 C 0.5235(4) 0.8564(3) 0.55984(14) 0.0452(7) Uani 1 1 d . . .
H12A H 0.4697 0.8634 0.6026 0.054 Uiso 1 1 calc R . .
C13 C 0.6979(4) 0.8899(3) 0.56555(16) 0.0592(9) Uani 1 1 d . . .
H13A H 0.7652 0.9216 0.6122 0.071 Uiso 1 1 calc R . .
C14 C 0.7767(4) 0.8779(3) 0.50408(15) 0.0538(8) Uani 1 1 d . . .
H14A H 0.8981 0.8994 0.5085 0.065 Uiso 1 1 calc R . .
C15 C 0.5802(3) 0.8964(2) 0.13299(14) 0.0330(6) Uani 1 1 d . . .
C16 C 0.6561(4) 0.8311(2) 0.08832(15) 0.0439(7) Uani 1 1 d . . .
H16A H 0.6373 0.7514 0.0914 0.053 Uiso 1 1 calc R . .
C17 C 0.7588(4) 0.8815(3) 0.03946(18) 0.0568(8) Uani 1 1 d . . .
H17A H 0.8108 0.8367 0.0090 0.068 Uiso 1 1 calc R . .
C18 C 0.7856(4) 0.9961(3) 0.03488(19) 0.0651(10) Uani 1 1 d . . .
H18A H 0.8547 1.0305 0.0006 0.078 Uiso 1 1 calc R . .
C19 C 0.7131(4) 1.0619(3) 0.07958(19) 0.0612(9) Uani 1 1 d . . .
H19A H 0.7341 1.1418 0.0766 0.073 Uiso 1 1 calc R . .
C20 C 0.6103(4) 1.0130(2) 0.12854(17) 0.0476(7) Uani 1 1 d . . .
H20A H 0.5602 1.0587 0.1592 0.057 Uiso 1 1 calc R . .
C21 C 0.2392(3) 0.7514(2) 0.13833(13) 0.0293(5) Uani 1 1 d . . .
C22 C 0.2232(3) 0.7290(2) 0.06231(14) 0.0396(6) Uani 1 1 d . . .
H22A H 0.3182 0.7577 0.0377 0.047 Uiso 1 1 calc R . .
C23 C 0.0691(4) 0.6647(3) 0.02200(15) 0.0471(7) Uani 1 1 d . . .
H23A H 0.0583 0.6501 -0.0303 0.057 Uiso 1 1 calc R . .
C24 C -0.0679(4) 0.6218(3) 0.05711(16) 0.0472(7) Uani 1 1 d . . .
H24A H -0.1733 0.5777 0.0290 0.057 Uiso 1 1 calc R . .
C25 C -0.0538(4) 0.6425(2) 0.13308(16) 0.0469(7) Uani 1 1 d . . .
H25A H -0.1487 0.6122 0.1574 0.056 Uiso 1 1 calc R . .
C26 C 0.1001(3) 0.7079(2) 0.17364(14) 0.0388(6) Uani 1 1 d . . .
H26A H 0.1102 0.7230 0.2259 0.047 Uiso 1 1 calc R . .
C27 C 0.7128(5) 0.5206(3) 0.44483(17) 0.0639(9) Uani 1 1 d . . .
H27A H 0.6470 0.4398 0.4362 0.096 Uiso 1 1 calc R . .
H27B H 0.6363 0.5689 0.4546 0.096 Uiso 1 1 calc R . .
H27C H 0.8024 0.5327 0.4875 0.096 Uiso 1 1 calc R . .
C28 C 0.9600(4) 0.4798(3) 0.30984(18) 0.0570(8) Uani 1 1 d . . .
H28A H 0.8895 0.4047 0.2854 0.085 Uiso 1 1 calc R . .
H28B H 1.0496 0.4693 0.3468 0.085 Uiso 1 1 calc R . .
H28C H 1.0130 0.5245 0.2730 0.085 Uiso 1 1 calc R . .
C29 C 0.4943(5) 0.3000(3) 0.28151(19) 0.0660(9) Uani 1 1 d . . .
H29A H 0.4460 0.2168 0.2698 0.099 Uiso 1 1 calc R . .
H29B H 0.4359 0.3298 0.3195 0.099 Uiso 1 1 calc R . .
H29C H 0.6168 0.3169 0.3000 0.099 Uiso 1 1 calc R . .
C30 C 0.6095(5) 0.3553(3) 0.1168(2) 0.0760(11) Uani 1 1 d . . .
H30A H 0.5688 0.2777 0.0896 0.114 Uiso 1 1 calc R . .
H30B H 0.7276 0.3679 0.1409 0.114 Uiso 1 1 calc R . .
H30C H 0.6057 0.4116 0.0823 0.114 Uiso 1 1 calc R . .
C31 C 0.2243(4) 0.3558(3) 0.15047(17) 0.0555(8) Uani 1 1 d . . .
H31A H 0.1666 0.2743 0.1353 0.083 Uiso 1 1 calc R . .
H31B H 0.2208 0.3974 0.1074 0.083 Uiso 1 1 calc R . .
H31C H 0.1661 0.3871 0.1879 0.083 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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C3 P1 C9 110.86(12) . . ?
C3 P1 C1 110.40(11) . . ?
C9 P1 C1 108.51(11) . . ?
C3 P1 S1 109.79(9) . . ?
C9 P1 S1 112.17(9) . . ?
C1 P1 S1 104.96(8) . . ?
N2 N1 C1 106.72(18) . . ?
N2 N1 Al1 130.47(15) . . ?
C1 N1 Al1 122.79(16) . . ?
P1 S1 Al1 94.17(4) . . ?
N1 C1 C2 107.1(2) . . ?
N1 C1 P1 115.88(17) . . ?
C2 C1 P1 137.03(18) . . ?
C28 Al1 C27 125.52(15) . . ?
C28 Al1 N1 112.38(12) . . ?
C27 Al1 N1 110.26(13) . . ?
C28 Al1 S1 103.83(11) . . ?
C27 Al1 S1 109.12(12) . . ?
N1 Al1 S1 89.18(7) . . ?
C15 P2 C21 107.32(11) . . ?
C15 P2 C2 105.00(11) . . ?
C21 P2 C2 101.98(11) . . ?
C15 P2 S2 115.47(9) . . ?
C21 P2 S2 113.34(9) . . ?
C2 P2 S2 112.54(8) . . ?
N3 N2 N1 110.89(18) . . ?
N3 N2 Al2 116.93(16) . . ?
N1 N2 Al2 132.10(15) . . ?
C31 Al2 C30 113.56(16) . . ?
C31 Al2 C29 115.11(15) . . ?
C30 Al2 C29 117.08(17) . . ?
C31 Al2 N2 100.61(12) . . ?
C30 Al2 N2 103.19(12) . . ?
C29 Al2 N2 104.44(12) . . ?
N3 C2 C1 107.7(2) . . ?
N3 C2 P2 119.15(17) . . ?
C1 C2 P2 133.09(18) . . ?
N2 N3 C2 107.56(19) . . ?
C8 C3 C4 120.3(2) . . ?
C8 C3 P1 120.2(2) . . ?
C4 C3 P1 119.43(19) . . ?
C5 C4 C3 119.7(3) . . ?
C4 C5 C6 120.5(3) . . ?
C5 C6 C7 119.7(3) . . ?
C6 C7 C8 120.8(3) . . ?
C7 C8 C3 119.0(3) . . ?
C10 C9 C14 119.4(2) . . ?
C10 C9 P1 122.99(19) . . ?
C14 C9 P1 117.6(2) . . ?
C9 C10 C11 119.9(2) . . ?
C12 C11 C10 120.5(3) . . ?
C11 C12 C13 120.0(3) . . ?
C12 C13 C14 120.3(3) . . ?
C13 C14 C9 119.9(3) . . ?
C20 C15 C16 119.3(2) . . ?
C20 C15 P2 119.1(2) . . ?
C16 C15 P2 121.6(2) . . ?
C17 C16 C15 120.2(3) . . ?
C18 C17 C16 119.9(3) . . ?
C17 C18 C19 120.4(3) . . ?
C18 C19 C20 120.5(3) . . ?
C19 C20 C15 119.7(3) . . ?
C22 C21 C26 119.3(2) . . ?
C22 C21 P2 122.50(19) . . ?
C26 C21 P2 118.14(18) . . ?
C21 C22 C23 120.1(2) . . ?
C24 C23 C22 120.3(3) . . ?
C23 C24 C25 120.3(3) . . ?
C24 C25 C26 119.5(3) . . ?
C21 C26 C25 120.4(2) . . ?
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
P1 C3 1.782(3) . ?
P1 C9 1.793(2) . ?
P1 C1 1.803(2) . ?
P1 S1 2.0037(10) . ?
N1 N2 1.345(3) . ?
N1 C1 1.355(3) . ?
N1 Al1 1.994(2) . ?
S1 Al1 2.3823(14) . ?
C1 C2 1.386(3) . ?
Al1 C28 1.938(3) . ?
Al1 C27 1.940(3) . ?
P2 C15 1.804(3) . ?
P2 C21 1.808(3) . ?
P2 C2 1.821(2) . ?
P2 S2 1.9394(10) . ?
N2 N3 1.319(3) . ?
N2 Al2 2.055(2) . ?
Al2 C31 1.954(3) . ?
Al2 C30 1.960(3) . ?
Al2 C29 1.968(3) . ?
C2 N3 1.345(3) . ?
C3 C8 1.388(4) . ?
C3 C4 1.389(3) . ?
C4 C5 1.375(4) . ?
C5 C6 1.377(4) . ?
C6 C7 1.380(4) . ?
C7 C8 1.384(4) . ?
C9 C10 1.374(4) . ?
C9 C14 1.382(4) . ?
C10 C11 1.380(4) . ?
C11 C12 1.361(4) . ?
C12 C13 1.366(4) . ?
C13 C14 1.376(4) . ?
C15 C20 1.387(4) . ?
C15 C16 1.389(4) . ?
C16 C17 1.380(4) . ?
C17 C18 1.367(4) . ?
C18 C19 1.375(4) . ?
C19 C20 1.375(4) . ?
C21 C22 1.381(3) . ?
C21 C26 1.386(3) . ?
C22 C23 1.383(4) . ?
C23 C24 1.369(4) . ?
C24 C25 1.380(4) . ?
C25 C26 1.388(4) . ?
