#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:28:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179062 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/24/4302453.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_4302453
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         'C28 H26 Al N3 O2 P2'
_chemical_formula_sum            'C28 H26 Al N3 O2 P2'
_chemical_formula_weight         525.44
_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                 111.01(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.972(2)
_cell_length_b                   28.684(5)
_cell_length_c                   10.075(2)
_cell_measurement_reflns_used    2328
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.36
_cell_measurement_theta_min      2.28
_cell_volume                     2690.2(11)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0822
_diffrn_reflns_av_sigmaI/netI    0.0909
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13787
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  0.9831
_exptl_absorpt_correction_T_min  0.9427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Sheldrick 2007'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0599
_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)+(0.0466P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                3145
_reflns_number_total             4666
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900166u_si_004.cif
_cod_data_source_block           bb
_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               4302453
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
P1 P 0.39173(9) 0.16112(3) 0.46682(9) 0.0295(2) Uani 1 1 d . . .
O1 O 0.5503(2) 0.16962(8) 0.5022(2) 0.0343(6) Uani 1 1 d . . .
Al1 Al 0.70574(12) 0.19372(4) 0.64279(11) 0.0389(3) Uani 1 1 d . . .
N1 N 0.2341(3) 0.11149(10) 0.5898(3) 0.0329(7) Uani 1 1 d . . .
C1 C 0.3670(3) 0.12531(11) 0.5996(3) 0.0288(8) Uani 1 1 d . . .
P2 P 0.65485(10) 0.10577(3) 0.79791(9) 0.0287(2) Uani 1 1 d . . .
O2 O 0.7151(2) 0.15329(7) 0.7841(2) 0.0327(6) Uani 1 1 d . . .
N2 N 0.2510(3) 0.08305(10) 0.6994(3) 0.0373(7) Uani 1 1 d . . .
C2 C 0.4644(3) 0.10464(11) 0.7201(3) 0.0282(8) Uani 1 1 d . . .
N3 N 0.3895(3) 0.07799(10) 0.7805(3) 0.0348(7) Uani 1 1 d . . .
C4 C 0.3406(5) 0.25253(15) 0.3925(5) 0.0674(14) Uani 1 1 d . . .
H4A H 0.4146 0.2486 0.3547 0.081 Uiso 1 1 calc R . .
C5 C 0.2779(6) 0.29550(15) 0.3853(5) 0.0702(14) Uani 1 1 d . . .
H5A H 0.3089 0.3212 0.3441 0.084 Uiso 1 1 calc R . .
C6 C 0.1713(5) 0.30080(14) 0.4378(4) 0.0531(11) Uani 1 1 d . . .
H6A H 0.1271 0.3304 0.4328 0.064 Uiso 1 1 calc R . .
C7 C 0.1272(5) 0.26468(15) 0.4970(5) 0.0652(13) Uani 1 1 d . . .
H7A H 0.0531 0.2691 0.5343 0.078 Uiso 1 1 calc R . .
C8 C 0.1894(4) 0.22105(13) 0.5038(5) 0.0522(11) Uani 1 1 d . . .
H8A H 0.1563 0.1955 0.5435 0.063 Uiso 1 1 calc R . .
C9 C 0.3225(4) 0.13076(12) 0.3017(3) 0.0313(8) Uani 1 1 d . . .
C3 C 0.2987(4) 0.21491(12) 0.4532(4) 0.0334(8) Uani 1 1 d . . .
C10 C 0.4152(4) 0.11802(13) 0.2332(4) 0.0411(10) Uani 1 1 d . . .
H10A H 0.5136 0.1269 0.2709 0.049 Uiso 1 1 calc R . .
C11 C 0.3617(5) 0.09196(14) 0.1079(4) 0.0523(11) Uani 1 1 d . . .
H11A H 0.4244 0.0829 0.0603 0.063 Uiso 1 1 calc R . .
C12 C 0.2220(4) 0.07961(13) 0.0538(4) 0.0444(10) Uani 1 1 d . . .
H12A H 0.1870 0.0621 -0.0318 0.053 Uiso 1 1 calc R . .
C13 C 0.1297(4) 0.09224(13) 0.1219(4) 0.0434(10) Uani 1 1 d . . .
H13A H 0.0316 0.0831 0.0841 0.052 Uiso 1 1 calc R . .
C14 C 0.1802(4) 0.11810(12) 0.2449(4) 0.0382(9) Uani 1 1 d . . .
H14A H 0.1163 0.1273 0.2909 0.046 Uiso 1 1 calc R . .
C15 C 0.7039(4) 0.09231(12) 0.9820(4) 0.0311(8) Uani 1 1 d . . .
C16 C 0.6926(4) 0.04720(13) 1.0268(4) 0.0422(10) Uani 1 1 d . . .
H16A H 0.6584 0.0229 0.9588 0.051 Uiso 1 1 calc R . .
C17 C 0.7312(4) 0.03734(15) 1.1712(4) 0.0496(11) Uani 1 1 d . . .
H17A H 0.7226 0.0066 1.2021 0.060 Uiso 1 1 calc R . .
C18 C 0.7821(4) 0.07276(16) 1.2679(4) 0.0513(11) Uani 1 1 d . . .
H18A H 0.8092 0.0662 1.3664 0.062 Uiso 1 1 calc R . .
C19 C 0.7947(4) 0.11734(15) 1.2256(4) 0.0492(11) Uani 1 1 d . . .
H19A H 0.8297 0.1413 1.2944 0.059 Uiso 1 1 calc R . .
C20 C 0.7561(4) 0.12748(13) 1.0819(4) 0.0396(9) Uani 1 1 d . . .
H20A H 0.7654 0.1583 1.0521 0.048 Uiso 1 1 calc R . .
C21 C 0.7288(3) 0.06223(11) 0.7174(3) 0.0279(8) Uani 1 1 d . . .
C22 C 0.6513(4) 0.02257(12) 0.6544(4) 0.0375(9) Uani 1 1 d . . .
H22A H 0.5551 0.0187 0.6501 0.045 Uiso 1 1 calc R . .
C23 C 0.7138(4) -0.01082(13) 0.5988(4) 0.0425(10) Uani 1 1 d . . .
H23A H 0.6609 -0.0378 0.5559 0.051 Uiso 1 1 calc R . .
C24 C 0.8530(4) -0.00546(13) 0.6048(4) 0.0411(9) Uani 1 1 d . . .
H24A H 0.8952 -0.0287 0.5651 0.049 Uiso 1 1 calc R . .
C25 C 0.9311(4) 0.03308(13) 0.6676(4) 0.0380(9) Uani 1 1 d . . .
H25A H 1.0275 0.0365 0.6725 0.046 Uiso 1 1 calc R . .
C26 C 0.8686(4) 0.06700(12) 0.7238(4) 0.0357(9) Uani 1 1 d . . .
H26A H 0.9223 0.0938 0.7671 0.043 Uiso 1 1 calc R . .
C27 C 0.8700(4) 0.18543(19) 0.5851(4) 0.0709(15) Uani 1 1 d . . .
H27A H 0.8785 0.1525 0.5636 0.106 Uiso 1 1 calc R . .
H27B H 0.9575 0.1954 0.6624 0.106 Uiso 1 1 calc R . .
H27C H 0.8572 0.2043 0.5003 0.106 Uiso 1 1 calc R . .
C28 C 0.6619(6) 0.25413(14) 0.7021(5) 0.0870(18) Uani 1 1 d . . .
H28A H 0.5870 0.2508 0.7431 0.130 Uiso 1 1 calc R . .
H28B H 0.6280 0.2750 0.6197 0.130 Uiso 1 1 calc R . .
H28C H 0.7486 0.2672 0.7735 0.130 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'
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'
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
O1 P1 C1 109.39(14) . . ?
O1 P1 C3 110.55(15) . . ?
C1 P1 C3 110.55(16) . . ?
O1 P1 C9 108.75(15) . . ?
C1 P1 C9 108.00(16) . . ?
C3 P1 C9 109.54(16) . . ?
P1 O1 Al1 140.56(15) . . ?
O2 Al1 O1 99.07(11) . . ?
O2 Al1 C28 106.53(17) . . ?
O1 Al1 C28 110.93(18) . . ?
O2 Al1 C27 110.24(16) . . ?
O1 Al1 C27 107.20(16) . . ?
C28 Al1 C27 120.7(2) . . ?
N2 N1 C1 106.8(3) . . ?
N1 C1 C2 107.4(3) . . ?
N1 C1 P1 120.8(3) . . ?
C2 C1 P1 131.7(3) . . ?
O2 P2 C2 111.84(14) . . ?
O2 P2 C15 108.68(15) . . ?
C2 P2 C15 107.83(16) . . ?
O2 P2 C21 110.21(14) . . ?
C2 P2 C21 109.71(15) . . ?
C15 P2 C21 108.47(15) . . ?
P2 O2 Al1 137.48(15) . . ?
N1 N2 N3 111.6(3) . . ?
N3 C2 C1 108.0(3) . . ?
N3 C2 P2 119.1(2) . . ?
C1 C2 P2 132.9(3) . . ?
N2 N3 C2 106.2(3) . . ?
C5 C4 C3 121.5(4) . . ?
C6 C5 C4 119.1(4) . . ?
C7 C6 C5 120.9(4) . . ?
C6 C7 C8 120.3(4) . . ?
C3 C8 C7 119.9(4) . . ?
C14 C9 C10 119.7(3) . . ?
C14 C9 P1 120.9(3) . . ?
C10 C9 P1 119.3(3) . . ?
C8 C3 C4 118.2(4) . . ?
C8 C3 P1 123.0(3) . . ?
C4 C3 P1 118.7(3) . . ?
C9 C10 C11 118.9(4) . . ?
C12 C11 C10 120.7(4) . . ?
C11 C12 C13 120.5(4) . . ?
C14 C13 C12 119.7(4) . . ?
C13 C14 C9 120.5(3) . . ?
C20 C15 C16 119.7(3) . . ?
C20 C15 P2 119.3(3) . . ?
C16 C15 P2 121.1(3) . . ?
C15 C16 C17 120.3(4) . . ?
C18 C17 C16 119.0(4) . . ?
C19 C18 C17 121.5(4) . . ?
C18 C19 C20 119.9(4) . . ?
C15 C20 C19 119.7(4) . . ?
C26 C21 C22 119.2(3) . . ?
C26 C21 P2 119.0(3) . . ?
C22 C21 P2 121.7(3) . . ?
C23 C22 C21 119.9(3) . . ?
C22 C23 C24 120.3(3) . . ?
C25 C24 C23 120.6(3) . . ?
C24 C25 C26 119.5(3) . . ?
C21 C26 C25 120.6(3) . . ?
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 O1 1.511(2) . ?
P1 C1 1.773(3) . ?
P1 C3 1.780(3) . ?
P1 C9 1.783(3) . ?
O1 Al1 1.820(3) . ?
Al1 O2 1.813(2) . ?
Al1 C28 1.933(5) . ?
Al1 C27 1.939(4) . ?
N1 N2 1.334(4) . ?
N1 C1 1.353(4) . ?
C1 C2 1.387(4) . ?
P2 O2 1.516(2) . ?
P2 C2 1.776(3) . ?
P2 C15 1.783(3) . ?
P2 C21 1.786(3) . ?
N2 N3 1.337(4) . ?
C2 N3 1.356(4) . ?
C4 C5 1.372(6) . ?
C4 C3 1.377(5) . ?
C5 C6 1.355(6) . ?
C6 C7 1.345(6) . ?
C7 C8 1.388(5) . ?
C8 C3 1.370(5) . ?
C9 C14 1.375(5) . ?
C9 C10 1.386(5) . ?
C10 C11 1.398(5) . ?
C11 C12 1.348(5) . ?
C12 C13 1.380(5) . ?
C13 C14 1.375(5) . ?
C15 C20 1.388(5) . ?
C15 C16 1.388(5) . ?
C16 C17 1.393(5) . ?
C17 C18 1.373(5) . ?
C18 C19 1.368(5) . ?
C19 C20 1.389(5) . ?
C21 C26 1.379(4) . ?
C21 C22 1.394(4) . ?
C22 C23 1.367(5) . ?
C23 C24 1.376(5) . ?
C24 C25 1.370(5) . ?
C25 C26 1.382(5) . ?
