#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:28:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179062 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/24/4302451.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_4302451
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         'C26 H21 N3 O2 P2'
_chemical_formula_sum            'C26 H21 N3 O2 P2'
_chemical_formula_weight         469.40
_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                101.63(3)
_cell_angle_beta                 108.31(2)
_cell_angle_gamma                104.50(3)
_cell_formula_units_Z            2
_cell_length_a                   9.201(2)
_cell_length_b                   10.656(3)
_cell_length_c                   13.748(3)
_cell_measurement_reflns_used    2871
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.57
_cell_measurement_theta_min      2.39
_cell_volume                     1179.9(6)
_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      294(2)
_diffrn_detector_area_resol_mean 0.661
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9635
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.9734
_exptl_absorpt_correction_T_min  0.9531
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'XPREP, Sheldrick 2008'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4278
_refine_ls_number_restraints     212
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0487
_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)+(0.0259P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                2383
_reflns_number_total             4278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900166u_si_002.cif
_cod_data_source_block           face
_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_database_code               4302451
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
N1 N 0.4205(3) 0.1837(2) 0.02096(18) 0.0507(6) Uani 1 1 d . . .
H1 H 0.442(3) 0.128(3) -0.020(2) 0.061 Uiso 1 1 d . . .
P1 P 0.48277(9) 0.09052(7) 0.19191(6) 0.0478(2) Uani 1 1 d . . .
O1 O 0.5101(2) -0.01194(18) 0.11562(14) 0.0631(5) Uani 1 1 d . . .
C1 C 0.4192(3) 0.2046(3) 0.1198(2) 0.0439(6) Uani 1 1 d . . .
O2 O 0.3306(2) 0.32813(17) 0.32421(13) 0.0616(5) Uani 1 1 d . A .
N2 N 0.3728(3) 0.2734(2) -0.02642(17) 0.0578(6) Uani 1 1 d . . .
C2 C 0.3660(3) 0.3145(3) 0.1343(2) 0.0477(7) Uani 1 1 d . A .
N3 N 0.3392(3) 0.3534(2) 0.04307(17) 0.0573(6) Uani 1 1 d . . .
C3 C 0.6642(3) 0.1855(3) 0.3073(2) 0.0508(7) Uani 1 1 d . . .
C4 C 0.8075(4) 0.1706(4) 0.3035(3) 0.0895(11) Uani 1 1 d . . .
H4A H 0.8058 0.1142 0.2417 0.107 Uiso 1 1 calc R . .
C5 C 0.9510(5) 0.2375(5) 0.3893(4) 0.1244(16) Uani 1 1 d D . .
H5A H 1.0468 0.2273 0.3856 0.149 Uiso 1 1 calc RD . .
C6 C 0.9547(5) 0.3201(4) 0.4814(4) 0.1041(13) Uani 1 1 d . . .
H6A H 1.0526 0.3638 0.5404 0.125 Uiso 1 1 calc R . .
C7 C 0.8140(5) 0.3385(3) 0.4866(3) 0.0839(10) Uani 1 1 d . . .
H7A H 0.8169 0.3960 0.5483 0.101 Uiso 1 1 calc R . .
C8 C 0.6687(4) 0.2708(3) 0.3994(2) 0.0629(8) Uani 1 1 d . . .
H8A H 0.5733 0.2826 0.4026 0.075 Uiso 1 1 calc R . .
C9 C 0.3266(3) 0.0183(2) 0.2351(2) 0.0508(7) Uani 1 1 d . . .
C10 C 0.3632(4) -0.0293(3) 0.3226(2) 0.0670(8) Uani 1 1 d . . .
H10A H 0.4712 -0.0162 0.3625 0.080 Uiso 1 1 calc R . .
C11 C 0.2435(6) -0.0958(3) 0.3521(3) 0.0949(12) Uani 1 1 d . . .
H11A H 0.2706 -0.1279 0.4111 0.114 Uiso 1 1 calc R . .
C12 C 0.0875(6) -0.1142(4) 0.2960(4) 0.1057(14) Uani 1 1 d . . .
H12A H 0.0074 -0.1580 0.3173 0.127 Uiso 1 1 calc R . .
C13 C 0.0439(5) -0.0703(4) 0.2087(4) 0.1063(13) Uani 1 1 d . . .
H13A H -0.0649 -0.0843 0.1702 0.128 Uiso 1 1 calc R . .
C14 C 0.1652(4) -0.0034(3) 0.1768(3) 0.0811(10) Uani 1 1 d . . .
H14A H 0.1367 0.0263 0.1166 0.097 Uiso 1 1 calc R . .
C15 C 0.4742(3) 0.5700(3) 0.2989(2) 0.0480(7) Uani 1 1 d . A .
C16 C 0.5274(4) 0.6438(3) 0.2364(2) 0.0666(8) Uani 1 1 d . . .
H16A H 0.4875 0.6051 0.1622 0.080 Uiso 1 1 calc R . .
C17 C 0.6389(4) 0.7739(3) 0.2840(3) 0.0737(9) Uani 1 1 d . . .
H17A H 0.6733 0.8229 0.2417 0.088 Uiso 1 1 calc R . .
C18 C 0.6991(4) 0.8312(3) 0.3936(3) 0.0665(8) Uani 1 1 d . . .
H18A H 0.7749 0.9187 0.4254 0.080 Uiso 1 1 calc R . .
C19 C 0.6480(4) 0.7598(3) 0.4563(2) 0.0628(8) Uani 1 1 d . . .
H19A H 0.6883 0.7991 0.5305 0.075 Uiso 1 1 calc R . .
C20 C 0.5368(3) 0.6301(3) 0.4090(2) 0.0549(7) Uani 1 1 d . . .
H20A H 0.5032 0.5819 0.4519 0.066 Uiso 1 1 calc R . .
P2 P 0.32658(9) 0.40230(7) 0.24400(6) 0.0504(2) Uani 1 1 d D . .
C21A C 0.1304(4) 0.4125(4) 0.1781(3) 0.0501(10) Uani 0.860(4) 1 d PDU A 1
C22A C -0.0002(5) 0.2961(4) 0.1174(4) 0.0929(15) Uani 0.860(4) 1 d PDU A 1
H22B H 0.0160 0.2125 0.1098 0.111 Uiso 0.860(4) 1 calc PR A 1
C23A C -0.1553(5) 0.2985(4) 0.0671(4) 0.1054(16) Uani 0.860(4) 1 d PDU A 1
H23B H -0.2411 0.2178 0.0263 0.127 Uiso 0.860(4) 1 calc PR A 1
C24A C -0.1807(5) 0.4193(5) 0.0779(4) 0.0905(14) Uani 0.860(4) 1 d PDU A 1
H2AA H -0.2849 0.4221 0.0472 0.109 Uiso 0.860(4) 1 calc PR A 1
C25A C -0.0565(6) 0.5328(5) 0.1322(5) 0.121(2) Uani 0.860(4) 1 d PDU A 1
H25B H -0.0731 0.6159 0.1361 0.146 Uiso 0.860(4) 1 calc PR A 1
C26A C 0.0989(5) 0.5310(4) 0.1839(4) 0.1041(18) Uani 0.860(4) 1 d PDU A 1
H26B H 0.1834 0.6130 0.2233 0.125 Uiso 0.860(4) 1 calc PR A 1
C21B C 0.1531(14) 0.450(2) 0.1957(12) 0.067(5) Uani 0.140(4) 1 d PDU A 2
C22B C 0.0308(17) 0.3806(18) 0.2175(11) 0.078(5) Uani 0.140(4) 1 d PDU A 2
H22A H 0.0450 0.3166 0.2533 0.094 Uiso 0.140(4) 1 calc PR A 2
C23B C -0.1133(19) 0.402(2) 0.1883(15) 0.095(5) Uani 0.140(4) 1 d PDU A 2
H23A H -0.1976 0.3534 0.2039 0.114 Uiso 0.140(4) 1 calc PR A 2
C24B C -0.133(3) 0.494(2) 0.1365(15) 0.096(5) Uani 0.140(4) 1 d PDU A 2
H24A H -0.2315 0.5111 0.1158 0.115 Uiso 0.140(4) 1 calc PR A 2
C25B C -0.009(2) 0.562(2) 0.1153(7) 0.093(6) Uani 0.140(4) 1 d PDU A 2
H25A H -0.0229 0.6257 0.0788 0.112 Uiso 0.140(4) 1 calc PR A 2
C26B C 0.135(2) 0.5420(17) 0.1449(6) 0.080(5) Uani 0.140(4) 1 d PDU A 2
H26A H 0.2199 0.5913 0.1301 0.096 Uiso 0.140(4) 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'
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'
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
H1 N1 C1 136.0(18) . . ?
H1 N1 N2 111.5(18) . . ?
C1 N1 N2 112.5(2) . . ?
O1 P1 C3 111.54(13) . . ?
O1 P1 C9 113.21(11) . . ?
C3 P1 C9 108.74(13) . . ?
O1 P1 C1 106.13(11) . . ?
C3 P1 C1 109.07(12) . . ?
C9 P1 C1 107.99(12) . . ?
N1 C1 C2 104.0(2) . . ?
N1 C1 P1 116.44(18) . . ?
C2 C1 P1 139.54(19) . . ?
N3 N2 N1 106.1(2) . . ?
N3 C2 C1 107.9(2) . . ?
N3 C2 P2 120.18(19) . . ?
C1 C2 P2 131.89(19) . . ?
N2 N3 C2 109.4(2) . . ?
C4 C3 C8 119.0(3) . . ?
C4 C3 P1 117.1(2) . . ?
C8 C3 P1 123.9(2) . . ?
C5 C4 C3 120.7(4) . . ?
C4 C5 C6 120.2(4) . . ?
C5 C6 C7 120.2(4) . . ?
C6 C7 C8 119.5(3) . . ?
C7 C8 C3 120.3(3) . . ?
C10 C9 C14 118.1(3) . . ?
C10 C9 P1 120.1(2) . . ?
C14 C9 P1 121.5(2) . . ?
C11 C10 C9 121.3(3) . . ?
C12 C11 C10 120.0(4) . . ?
C11 C12 C13 121.4(4) . . ?
C12 C13 C14 119.2(4) . . ?
C9 C14 C13 120.0(3) . . ?
C20 C15 C16 118.3(3) . . ?
C20 C15 P2 118.1(2) . . ?
C16 C15 P2 123.5(2) . . ?
C17 C16 C15 120.4(3) . . ?
C18 C17 C16 120.1(3) . . ?
C19 C18 C17 120.3(3) . . ?
C18 C19 C20 119.7(3) . . ?
C19 C20 C15 121.2(3) . . ?
O2 P2 C21B 116.6(4) . . ?
O2 P2 C21A 113.24(14) . . ?
O2 P2 C15 113.03(12) . . ?
C21B P2 C15 97.3(6) . . ?
C21A P2 C15 109.04(16) . . ?
O2 P2 C2 111.45(11) . . ?
C21B P2 C2 110.7(5) . . ?
C21A P2 C2 102.81(15) . . ?
C15 P2 C2 106.58(12) . . ?
C26A C21A C22A 115.7(3) . . ?
C26A C21A P2 124.0(3) . . ?
C22A C21A P2 120.3(3) . . ?
C21A C22A C23A 122.4(4) . . ?
C24A C23A C22A 119.4(4) . . ?
C25A C24A C23A 119.4(4) . . ?
C24A C25A C26A 121.4(5) . . ?
C21A C26A C25A 121.5(4) . . ?
C26B C21B C22B 120.1(12) . . ?
C26B C21B P2 128.4(11) . . ?
C22B C21B P2 111.5(10) . . ?
C21B C22B C23B 121.2(12) . . ?
C24B C23B C22B 119.3(16) . . ?
C25B C24B C23B 118.5(18) . . ?
C24B C25B C26B 122.5(19) . . ?
C21B C26B C25B 118.4(17) . . ?
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
N1 H1 0.84(2) . ?
N1 C1 1.336(3) . ?
N1 N2 1.347(3) . ?
P1 O1 1.4824(17) . ?
P1 C3 1.781(3) . ?
P1 C9 1.782(3) . ?
P1 C1 1.811(3) . ?
C1 C2 1.381(3) . ?
O2 P2 1.4773(17) . ?
N2 N3 1.312(3) . ?
C2 N3 1.368(3) . ?
C2 P2 1.796(3) . ?
C3 C4 1.383(4) . ?
C3 C8 1.383(4) . ?
C4 C5 1.362(5) . ?
C5 C6 1.373(5) . ?
C6 C7 1.378(5) . ?
C7 C8 1.381(4) . ?
C9 C10 1.376(4) . ?
C9 C14 1.380(4) . ?
C10 C11 1.374(4) . ?
C11 C12 1.340(5) . ?
C12 C13 1.356(5) . ?
C13 C14 1.407(5) . ?
C15 C20 1.382(3) . ?
C15 C16 1.392(4) . ?
C15 P2 1.790(3) . ?
C16 C17 1.379(4) . ?
C17 C18 1.373(4) . ?
C18 C19 1.373(4) . ?
C19 C20 1.376(4) . ?
P2 C21B 1.764(8) . ?
P2 C21A 1.790(3) . ?
C21A C26A 1.357(5) . ?
C21A C22A 1.373(5) . ?
C22A C23A 1.386(5) . ?
C23A C24A 1.351(5) . ?
C24A C25A 1.317(5) . ?
C25A C26A 1.389(5) . ?
C21B C26B 1.332(8) . ?
C21B C22B 1.334(8) . ?
C22B C23B 1.351(8) . ?
C23B C24B 1.342(8) . ?
C24B C25B 1.340(8) . ?
C25B C26B 1.345(8) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O1 0.84(2) 1.85(2) 2.690(3) 176(3) 2_655
