#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:05:30 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178634 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/45/4074550.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_4074550
loop_
_publ_author_name
'Han, Hua'
'Johnson, Samuel A.'
_publ_section_title
;
 Ligand Design for the Assembly of Polynuclear Complexes: 
 Syntheses and Structures of Trinuclear and Tetranuclear Aluminum Alkyl
 Complexes Bearing Tripodal Diamidoselenophosphinito Ligands and a
 Comparison to Related Tripodal Triamidophosphine Complexes
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5594
_journal_paper_doi               10.1021/om0607447
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C27 H49 Al3 N2 P Se'
_chemical_formula_weight         592.55
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2006-07-07T03:15:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.187(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.118(2)
_cell_length_b                   8.3825(14)
_cell_length_c                   28.507(5)
_cell_measurement_reflns_used    7807
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.53
_cell_volume                     3134.7(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            34149
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_T_max  0.9606
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER 2001'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         7097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0672P)²+0.5734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                5973
_reflns_number_total             7097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0607447si20060816_015713.cif
_cod_data_source_block           hhalsems
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4074550
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
N1 N 0.79778(14) 0.5681(2) 0.10020(6) 0.0203(4) Uani 1 1 d .
N2 N 0.96541(14) 0.4617(2) 0.17189(6) 0.0209(4) Uani 1 1 d .
Al1 Al 0.94780(5) 0.53151(8) 0.10510(2) 0.02257(16) Uani 1 1 d .
Al2 Al 0.93769(5) 0.61320(8) 0.22414(2) 0.02401(16) Uani 1 1 d .
Al3 Al 0.72360(5) 0.73687(8) 0.13443(3) 0.02430(16) Uani 1 1 d .
P1 P 0.75668(5) 0.36323(7) 0.17762(2) 0.02272(14) Uani 1 1 d .
Se1 Se 0.749447(17) 0.60761(3) 0.212519(8) 0.02468(9) Uani 1 1 d .
C1 C 0.74564(18) 0.4183(3) 0.11489(8) 0.0230(5) Uani 1 1 d .
H1A H 0.7733 0.3294 0.0959 0.028 Uiso 1 1 calc R
H1B H 0.6723 0.4282 0.1071 0.028 Uiso 1 1 calc R
C2 C 0.89490(17) 0.3239(3) 0.18034(8) 0.0238(5) Uani 1 1 d .
H2A H 0.9107 0.2795 0.2117 0.029 Uiso 1 1 calc R
H2B H 0.9108 0.2401 0.157 0.029 Uiso 1 1 calc R
C3 C 1.07261(18) 0.4129(3) 0.17618(8) 0.0228(5) Uani 1 1 d .
C4 C 1.10357(18) 0.2546(3) 0.17310(8) 0.0263(5) Uani 1 1 d .
H4 H 1.0541 0.1732 0.1685 0.032 Uiso 1 1 calc R
C5 C 1.20603(19) 0.2141(3) 0.17668(8) 0.0278(5) Uani 1 1 d .
C6 C 1.27778(18) 0.3341(3) 0.18388(8) 0.0281(5) Uani 1 1 d .
H6 H 1.3479 0.3071 0.1864 0.034 Uiso 1 1 calc R
C7 C 1.24814(18) 0.4928(3) 0.18737(8) 0.0256(5) Uani 1 1 d .
C8 C 1.14609(18) 0.5307(3) 0.18303(8) 0.0247(5) Uani 1 1 d .
H8 H 1.1256 0.6392 0.1848 0.03 Uiso 1 1 calc R
C9 C 1.2385(2) 0.0420(3) 0.17360(11) 0.0389(6) Uani 1 1 d .
H9A H 1.2497 -0.0002 0.2053 0.058 Uiso 1 1 calc R
H9B H 1.3019 0.0344 0.1556 0.058 Uiso 1 1 calc R
H9C H 1.1851 -0.0201 0.1579 0.058 Uiso 1 1 calc R
C10 C 1.32623(19) 0.6229(3) 0.19540(10) 0.0331(6) Uani 1 1 d .
H10A H 1.3364 0.6826 0.1662 0.05 Uiso 1 1 calc R
H10B H 1.391 0.5749 0.2053 0.05 Uiso 1 1 calc R
H10C H 1.302 0.6953 0.2199 0.05 Uiso 1 1 calc R
C11 C 0.77934(18) 0.6048(3) 0.05034(8) 0.0245(5) Uani 1 1 d .
C12 C 0.7351(2) 0.4978(3) 0.01918(8) 0.0308(5) Uani 1 1 d .
H12 H 0.7148 0.3953 0.0299 0.037 Uiso 1 1 calc R
C13 C 0.7202(2) 0.5394(4) -0.02747(9) 0.0386(6) Uani 1 1 d .
C14 C 0.7494(2) 0.6895(4) -0.04267(9) 0.0404(7) Uani 1 1 d .
H14 H 0.739 0.7182 -0.0746 0.048 Uiso 1 1 calc R
C15 C 0.7936(2) 0.7990(3) -0.01224(9) 0.0350(6) Uani 1 1 d .
C16 C 0.80856(19) 0.7546(3) 0.03420(9) 0.0280(5) Uani 1 1 d .
H16 H 0.8393 0.8279 0.0554 0.034 Uiso 1 1 calc R
C17 C 0.6726(3) 0.4223(5) -0.06111(11) 0.0585(9) Uani 1 1 d .
H17A H 0.6781 0.4634 -0.0932 0.088 Uiso 1 1 calc R
H17B H 0.6006 0.4075 -0.0532 0.088 Uiso 1 1 calc R
H17C H 0.7082 0.3198 -0.0589 0.088 Uiso 1 1 calc R
C18 C 0.8267(3) 0.9617(4) -0.02871(11) 0.0483(8) Uani 1 1 d .
H18A H 0.8974 0.9566 -0.0396 0.072 Uiso 1 1 calc R
H18B H 0.8217 1.0378 -0.0027 0.072 Uiso 1 1 calc R
H18C H 0.7826 0.9966 -0.0545 0.072 Uiso 1 1 calc R
C19 C 1.02866(19) 0.7222(3) 0.09172(9) 0.0337(6) Uani 1 1 d .
H19A H 1.0995 0.7042 0.1015 0.051 Uiso 1 1 calc R
H19B H 1.0007 0.8131 0.109 0.051 Uiso 1 1 calc R
H19C H 1.0264 0.7447 0.058 0.051 Uiso 1 1 calc R
C20 C 0.9741(2) 0.3448(3) 0.06536(10) 0.0373(6) Uani 1 1 d .
H20A H 0.9383 0.3574 0.0354 0.056 Uiso 1 1 calc R
H20B H 0.9497 0.2484 0.0812 0.056 Uiso 1 1 calc R
H20C H 1.0475 0.3355 0.0597 0.056 Uiso 1 1 calc R
C21 C 0.9665(2) 0.5000(4) 0.28251(9) 0.0399(6) Uani 1 1 d .
H21A H 1.0391 0.4727 0.2839 0.06 Uiso 1 1 calc R
H21B H 0.9257 0.4022 0.2837 0.06 Uiso 1 1 calc R
H21C H 0.9492 0.5684 0.3092 0.06 Uiso 1 1 calc R
C22 C 0.9818(2) 0.8349(3) 0.21930(10) 0.0339(6) Uani 1 1 d .
H22A H 0.9332 0.9037 0.2357 0.051 Uiso 1 1 calc R
H22B H 0.985 0.8658 0.1862 0.051 Uiso 1 1 calc R
H22C H 1.0495 0.8464 0.2336 0.051 Uiso 1 1 calc R
C23 C 0.5794(2) 0.7098(4) 0.11869(10) 0.0391(6) Uani 1 1 d .
H23A H 0.5409 0.8024 0.1298 0.059 Uiso 1 1 calc R
H23B H 0.5534 0.613 0.1338 0.059 Uiso 1 1 calc R
H23C H 0.5717 0.7003 0.0846 0.059 Uiso 1 1 calc R
C24 C 0.7819(2) 0.9511(3) 0.13703(9) 0.0359(6) Uani 1 1 d .
H24A H 0.7539 1.0156 0.1114 0.054 Uiso 1 1 calc R
H24B H 0.8562 0.9444 0.1339 0.054 Uiso 1 1 calc R
H24C H 0.765 1.0007 0.1671 0.054 Uiso 1 1 calc R
C26 C 0.4751(3) 0.8227(3) 0.96285(9) 0.216(9) Uiso 0.5 1 d PR
C27 C 0.5039(3) 0.8239(3) 0.90899(9) 0.099(3) Uiso 0.5 1 d PR
C30 C 0.5285(3) 0.9695(3) 0.96999(9) 0.075(2) Uiso 0.5 1 d PR
C29 C 0.5000(3) 1.0000(3) 1.00000(9) 0.153(4) Uiso 1 2 d SR
C28 C 0.4492(3) 0.8838(3) 0.95456(9) 0.100(3) Uiso 0.5 1 d PR
C31 C 0.4774(3) 0.8445(3) 0.93077(9) 0.102(3) Uiso 0.5 1 d PR
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 0 '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'
Se Se -0.0929 2.2259 '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
C11 N1 C1 111.88(17) . .
C11 N1 Al3 104.33(14) . .
C1 N1 Al3 103.72(13) . .
C11 N1 Al1 104.97(13) . .
C1 N1 Al1 107.69(14) . .
Al3 N1 Al1 124.23(10) . .
C3 N2 C2 111.28(17) . .
C3 N2 Al2 106.99(14) . .
C2 N2 Al2 104.87(13) . .
C3 N2 Al1 105.53(13) . .
C2 N2 Al1 107.95(13) . .
Al2 N2 Al1 120.22(9) . .
C19 Al1 C20 116.24(13) . .
C19 Al1 N1 113.31(10) . .
C20 Al1 N1 104.92(10) . .
C19 Al1 N2 111.27(10) . .
C20 Al1 N2 107.19(11) . .
N1 Al1 N2 102.82(8) . .
C21 Al2 C22 117.81(13) . .
C21 Al2 N2 107.00(11) . .
C22 Al2 N2 119.95(10) . .
C21 Al2 Se1 107.07(9) . .
C22 Al2 Se1 107.63(8) . .
N2 Al2 Se1 94.12(6) . .
C24 Al3 C23 119.60(12) . .
C24 Al3 N1 118.90(10) . .
C23 Al3 N1 106.32(10) . .
C24 Al3 Se1 108.24(8) . .
C23 Al3 Se1 106.40(9) . .
N1 Al3 Se1 93.67(6) . .
C2 P1 C1 99.15(10) . .
C2 P1 Se1 100.64(8) . .
C1 P1 Se1 101.20(7) . .
P1 Se1 Al2 91.85(2) . .
P1 Se1 Al3 90.38(3) . .
Al2 Se1 Al3 104.00(2) . .
N1 C1 P1 116.52(15) . .
N2 C2 P1 117.54(15) . .
C4 C3 C8 118.9(2) . .
C4 C3 N2 122.7(2) . .
C8 C3 N2 118.4(2) . .
C5 C4 C3 120.7(2) . .
C4 C5 C6 119.2(2) . .
C4 C5 C9 120.2(2) . .
C6 C5 C9 120.6(2) . .
C7 C6 C5 120.9(2) . .
C8 C7 C6 119.0(2) . .
C8 C7 C10 120.2(2) . .
C6 C7 C10 120.7(2) . .
C7 C8 C3 121.3(2) . .
C12 C11 C16 119.1(2) . .
C12 C11 N1 123.3(2) . .
C16 C11 N1 117.6(2) . .
C13 C12 C11 120.5(2) . .
C14 C13 C12 119.3(3) . .
C14 C13 C17 120.5(3) . .
C12 C13 C17 120.2(3) . .
C13 C14 C15 121.4(2) . .
C14 C15 C16 118.4(2) . .
C14 C15 C18 121.6(2) . .
C16 C15 C18 119.9(3) . .
C15 C16 C11 121.2(2) . .
C28 C26 C31 61 . .
C28 C26 C30 68.6 . .
C31 C26 C30 87.4 . .
C28 C26 C27 76.8 . .
C31 C26 C27 16.1 . .
C30 C26 C27 90.8 . .
C28 C26 C29 70.8 . .
C31 C26 C29 113.4 . .
C30 C26 C29 31.1 . .
C27 C26 C29 120.5 . .
C31 C27 C28 5.1 . .
C31 C27 C26 20.7 . .
C28 C27 C26 24.1 . .
C29 C30 C28 97.5 . .
C29 C30 C26 99.4 . .
C28 C30 C26 27.3 . .
C29 C30 C31 127 . .
C28 C30 C31 30 . .
C26 C30 C31 33.9 . .
C29 C30 C30 0.0(2) . 3_677
C28 C30 C30 97.47(19) . 3_677
C26 C30 C30 99.37(13) . 3_677
C31 C30 C30 126.96(17) . 3_677
C30 C29 C30 180.0(6) . 3_677
C30 C29 C28 130.7(2) . 3_677
C30 C29 C28 49.3(2) 3_677 3_677
C30 C29 C28 49.3 . .
C30 C29 C28 130.7(4) 3_677 .
C28 C29 C28 180.0(2) 3_677 .
C30 C29 C26 130.43(17) . 3_677
C30 C29 C26 49.6(2) 3_677 3_677
C28 C29 C26 20.81(5) 3_677 3_677
C28 C29 C26 159.2(2) . 3_677
C30 C29 C26 49.6 . .
C30 C29 C26 130.4(3) 3_677 .
C28 C29 C26 159.2(2) 3_677 .
C28 C29 C26 20.8 . .
C26 C29 C26 180.0(3) 3_677 .
C26 C28 C31 75.8 . .
C26 C28 C30 84.2 . .
C31 C28 C30 97.5 . .
C26 C28 C27 79.1 . .
C31 C28 C27 4.4 . .
C30 C28 C27 95 . .
C26 C28 C29 88.4 . .
C31 C28 C29 130.3 . .
C30 C28 C29 33.3 . .
C27 C28 C29 128.1 . .
C27 C31 C28 170.5 . .
C27 C31 C26 143.3 . .
C28 C31 C26 43.2 . .
C27 C31 C30 121.7 . .
C28 C31 C30 52.5 . .
C26 C31 C30 58.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C11 1.473(3) .
N1 C1 1.491(3) .
N1 Al3 1.976(2) .
N1 Al1 1.996(2) .
N2 C3 1.469(3) .
N2 C2 1.500(3) .
N2 Al2 1.992(2) .
N2 Al1 2.004(2) .
Al1 C19 1.956(3) .
Al1 C20 1.963(3) .
Al2 C21 1.951(3) .
Al2 C22 1.951(3) .
Al2 Se1 2.4909(9) .
Al3 C24 1.953(2) .
Al3 C23 1.956(3) .
Al3 Se1 2.4978(8) .
P1 C2 1.844(2) .
P1 C1 1.852(2) .
P1 Se1 2.2795(7) .
C3 C4 1.391(3) .
C3 C8 1.393(3) .
C4 C5 1.390(3) .
C5 C6 1.392(3) .
C5 C9 1.507(3) .
C6 C7 1.390(3) .
C7 C8 1.381(3) .
C7 C10 1.513(3) .
C11 C12 1.389(3) .
C11 C16 1.392(3) .
C12 C13 1.388(3) .
C13 C14 1.386(4) .
C13 C17 1.506(4) .
C14 C15 1.388(4) .
C15 C16 1.389(3) .
C15 C18 1.507(4) .
C26 C28 0.6588 .
C26 C31 0.9331 .
C26 C30 1.43 .
C26 C27 1.5819 .
C26 C29 1.8534 .
C27 C31 0.7323 .
C27 C28 1.5685 .
C30 C29 0.9691 .
C30 C28 1.3378 .
C30 C31 1.671 .
C30 C30 1.938(6) 3_677
C29 C30 0.969(6) 3_677
C29 C28 1.751(5) 3_677
C29 C28 1.751 .
C29 C26 1.853(5) 3_677
C28 C31 0.8415 .
