#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/42/7014218.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_7014218
loop_
_publ_author_name
'Gibson, Vernon C.'
'Nienhuis, Drew'
'Redshaw, Carl'
'White, Andrew J. P.'
'Williams, David J.'
_publ_section_title
;
 Bis(imino)phenoxide complexes of aluminium.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1761
_journal_page_last               1765
_journal_paper_doi               10.1039/b403752a
_journal_year                    2004
_chemical_formula_sum            'C38 H56 Al2 N2 O'
_chemical_formula_weight         610.81
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.321(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2387(7)
_cell_length_b                   16.1335(10)
_cell_length_c                   19.3515(9)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      10.73
_cell_volume                     3810.2(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5961
_diffrn_reflns_theta_max         62.00
_diffrn_reflns_theta_min         3.57
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.026
_refine_ls_goodness_of_fit_obs   1.055
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.055
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_obs          0.0670
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1455P)²+0.9752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1938
_refine_ls_wR_factor_obs         0.1801
_reflns_number_observed          5059
_reflns_number_total             5961
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b403752a.txt
_cod_data_source_block           Compound_2
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1455P)^2^+0.9752P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1455P)^2^+0.9752P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C38 H56 N2 O Al2'
_cod_database_code               7014218
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Al1 Al 0.82716(5) 0.27931(4) 0.16985(4) 0.0294(2) Uani 1 d . .
Al2 Al 0.58430(5) 0.27465(4) 0.21897(4) 0.0273(2) Uani 1 d . .
O1 O 0.68743(12) 0.33403(9) 0.17395(8) 0.0247(4) Uani 1 d . .
C1 C 0.6564(2) 0.40606(13) 0.13828(11) 0.0230(5) Uani 1 d . .
C2 C 0.7094(2) 0.43132(15) 0.08051(12) 0.0258(5) Uani 1 d . .
C3 C 0.6735(2) 0.5041(2) 0.04707(12) 0.0291(5) Uani 1 d . .
H3A H 0.7089(2) 0.5209(2) 0.00735(12) 0.035 Uiso 1 calc R .
C4 C 0.5894(2) 0.55335(14) 0.06815(12) 0.0281(5) Uani 1 d . .
C5 C 0.5404(2) 0.52881(14) 0.12673(13) 0.0291(5) Uani 1 d . .
H5A H 0.4837(2) 0.56196(14) 0.14328(13) 0.035 Uiso 1 calc R .
C6 C 0.5725(2) 0.45571(14) 0.16253(12) 0.0249(5) Uani 1 d . .
N7 N 0.8796(2) 0.34734(12) 0.10475(10) 0.0283(4) Uani 1 d . .
C7 C 0.8048(2) 0.3867(2) 0.05107(12) 0.0312(5) Uani 1 d . .
H7A H 0.8483(2) 0.4297(2) 0.02808(12) 0.037 Uiso 1 calc R .
C8 C 0.7625(2) 0.3264(2) -0.0053(2) 0.0459(7) Uani 1 d . .
H8A H 0.8246(2) 0.2979(2) -0.0240(2) 0.069 Uiso 1 calc R .
H8B H 0.7215(2) 0.3569(2) -0.0426(2) 0.069 Uiso 1 calc R .
H8C H 0.7143(2) 0.2855(2) 0.0143(2) 0.069 Uiso 1 calc R .
N9 N 0.53276(15) 0.37500(12) 0.26360(10) 0.0259(4) Uani 1 d . .
C9 C 0.5260(2) 0.44292(14) 0.22795(13) 0.0281(5) Uani 1 d . .
H9A H 0.4873(2) 0.48788(14) 0.24634(13) 0.034 Uiso 1 calc R .
C10 C 0.5567(2) 0.6323(2) 0.03004(15) 0.0383(6) Uani 1 d . .
H10A H 0.6223(3) 0.6654(6) 0.0234(10) 0.057 Uiso 1 calc R .
H10B H 0.5069(14) 0.6642(7) 0.0572(5) 0.057 Uiso 1 calc R .
H10C H 0.5197(16) 0.6186(2) -0.0152(5) 0.057 Uiso 1 calc R .
C11 C 0.9108(2) 0.2903(2) 0.2601(2) 0.0453(7) Uani 1 d . .
H11A H 0.8803(2) 0.2529(2) 0.2936(2) 0.068 Uiso 1 calc R .
H11B H 0.9063(2) 0.3476(2) 0.2765(2) 0.068 Uiso 1 calc R .
H11C H 0.9877(2) 0.2758(2) 0.2553(2) 0.068 Uiso 1 calc R .
C12 C 0.7757(3) 0.1669(2) 0.1412(2) 0.0475(7) Uani 1 d . .
H12A H 0.7500(3) 0.1376(2) 0.1813(2) 0.071 Uiso 1 calc R .
H12B H 0.8363(3) 0.1359(2) 0.1231(2) 0.071 Uiso 1 calc R .
H12C H 0.7155(3) 0.1716(2) 0.1051(2) 0.071 Uiso 1 calc R .
C13 C 0.6421(2) 0.2029(2) 0.2943(2) 0.0436(7) Uani 1 d . .
H13A H 0.6982(2) 0.2328(2) 0.3233(2) 0.065 Uiso 1 calc R .
H13B H 0.6746(2) 0.1533(2) 0.2750(2) 0.065 Uiso 1 calc R .
H13C H 0.5825(2) 0.1865(2) 0.3226(2) 0.065 Uiso 1 calc R .
C14 C 0.4708(2) 0.2369(2) 0.1503(2) 0.0484(7) Uani 1 d . .
H14A H 0.4528(2) 0.2815(2) 0.1170(2) 0.073 Uiso 1 calc R .
H14B H 0.4051(2) 0.2217(2) 0.1735(2) 0.073 Uiso 1 calc R .
H14C H 0.4972(2) 0.1885(2) 0.1259(2) 0.073 Uiso 1 calc R .
C15 C 0.9917(2) 0.3699(2) 0.10343(12) 0.0301(5) Uani 1 d . .
C16 C 1.0689(2) 0.3102(2) 0.08491(14) 0.0374(6) Uani 1 d . .
C17 C 1.1796(2) 0.3313(2) 0.0885(2) 0.0473(8) Uani 1 d . .
H17A H 1.2318(2) 0.2908(2) 0.0775(2) 0.057 Uiso 1 calc R .
C18 C 1.2148(2) 0.4094(2) 0.1077(2) 0.0523(8) Uani 1 d . .
H18A H 1.2907(2) 0.4224(2) 0.1098(2) 0.063 Uiso 1 calc R .
C19 C 1.1399(2) 0.4689(2) 0.12377(15) 0.0458(7) Uani 1 d . .
H19A H 1.1647(2) 0.5232(2) 0.13547(15) 0.055 Uiso 1 calc R .
C20 C 1.0285(2) 0.4506(2) 0.12318(13) 0.0355(6) Uani 1 d . .
C21 C 1.0349(2) 0.2234(2) 0.0616(2) 0.0456(7) Uani 1 d . .
H21A H 0.9532(2) 0.2227(2) 0.0541(2) 0.055 Uiso 1 calc R .
C22 C 1.0676(4) 0.1611(2) 0.1190(2) 0.0749(12) Uani 1 d . .
H22A H 1.0454(4) 0.1053(2) 0.1037(2) 0.112 Uiso 1 calc R .
H22B H 1.0311(4) 0.1755(2) 0.1608(2) 0.112 Uiso 1 calc R .
H22C H 1.1472(4) 0.1627(2) 0.1293(2) 0.112 Uiso 1 calc R .
C23 C 1.0809(4) 0.1981(3) -0.0064(3) 0.0819(13) Uani 1 d . .
H23A H 1.0564(4) 0.1418(3) -0.0188(3) 0.123 Uiso 1 calc R .
H23B H 1.1611(4) 0.1995(3) -0.0010(3) 0.123 Uiso 1 calc R .
H23C H 1.0547(4) 0.2366(3) -0.0431(3) 0.123 Uiso 1 calc R .
C24 C 0.9504(2) 0.5164(2) 0.1454(2) 0.0412(6) Uani 1 d . .
H24A H 0.8755(2) 0.4913(2) 0.1433(2) 0.049 Uiso 1 calc R .
C25 C 0.9456(3) 0.5907(2) 0.0963(2) 0.0629(9) Uani 1 d . .
H25A H 0.8944(3) 0.6320(2) 0.1122(2) 0.094 Uiso 1 calc R .
H25B H 0.9206(3) 0.5723(2) 0.0495(2) 0.094 Uiso 1 calc R .
H25C H 1.0186(3) 0.6153(2) 0.0957(2) 0.094 Uiso 1 calc R .
C26 C 0.9788(3) 0.5437(2) 0.2203(2) 0.0640(9) Uani 1 d . .
H26A H 0.9268(3) 0.5863(2) 0.2330(2) 0.096 Uiso 1 calc R .
H26B H 1.0533(3) 0.5665(2) 0.2246(2) 0.096 Uiso 1 calc R .
H26C H 0.9747(3) 0.4959(2) 0.2512(2) 0.096 Uiso 1 calc R .
C27 C 0.5012(2) 0.37737(14) 0.33435(12) 0.0297(5) Uani 1 d . .
C28 C 0.5829(2) 0.3987(2) 0.38611(14) 0.0360(6) Uani 1 d . .
C29 C 0.5541(3) 0.3996(2) 0.4539(2) 0.0486(7) Uani 1 d . .
H29A H 0.6077(3) 0.4137(2) 0.4901(2) 0.058 Uiso 1 calc R .
C30 C 0.4492(3) 0.3803(2) 0.4701(2) 0.0544(8) Uani 1 d . .
H30A H 0.4310(3) 0.3813(2) 0.5170(2) 0.065 Uiso 1 calc R .
C31 C 0.3707(3) 0.3597(2) 0.4179(2) 0.0506(8) Uani 1 d . .
H31A H 0.2986(3) 0.3467(2) 0.4295(2) 0.061 Uiso 1 calc R .
C32 C 0.3947(2) 0.3574(2) 0.34900(14) 0.0382(6) Uani 1 d . .
C33 C 0.6970(2) 0.4225(2) 0.3675(2) 0.0423(6) Uani 1 d . .
H33A H 0.7114(2) 0.3922(2) 0.3240(2) 0.051 Uiso 1 calc R .
C34 C 0.7869(3) 0.3984(3) 0.4227(2) 0.0710(11) Uani 1 d . .
H34A H 0.8583(3) 0.4154(3) 0.4077(2) 0.107 Uiso 1 calc R .
H34B H 0.7863(3) 0.3382(3) 0.4294(2) 0.107 Uiso 1 calc R .
H34C H 0.7740(3) 0.4261(3) 0.4664(2) 0.107 Uiso 1 calc R .
C35 C 0.7040(3) 0.5158(2) 0.3522(2) 0.0670(10) Uani 1 d . .
H35A H 0.7783(3) 0.5295(2) 0.3403(2) 0.101 Uiso 1 calc R .
H35B H 0.6867(3) 0.5474(2) 0.3932(2) 0.101 Uiso 1 calc R .
H35C H 0.6516(3) 0.5299(2) 0.3132(2) 0.101 Uiso 1 calc R .
C36 C 0.3065(2) 0.3341(2) 0.2936(2) 0.0522(8) Uani 1 d . .
H36A H 0.3378(2) 0.3405(2) 0.2476(2) 0.063 Uiso 1 calc R .
C37 C 0.2076(3) 0.3919(4) 0.2947(2) 0.088(2) Uani 1 d . .
H37A H 0.1518(3) 0.3754(4) 0.2583(2) 0.133 Uiso 1 calc R .
H37B H 0.2306(3) 0.4490(4) 0.2866(2) 0.133 Uiso 1 calc R .
H37C H 0.1769(3) 0.3883(4) 0.3399(2) 0.133 Uiso 1 calc R .
C38 C 0.2731(4) 0.2444(3) 0.3010(3) 0.092(2) Uani 1 d . .
H38A H 0.2160(4) 0.2305(3) 0.2646(3) 0.138 Uiso 1 calc R .
H38B H 0.2449(4) 0.2359(3) 0.3465(3) 0.138 Uiso 1 calc R .
H38C H 0.3369(4) 0.2085(3) 0.2966(3) 0.138 Uiso 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 '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
N7 Al1 O1 96.44(8) . . ?
N7 Al1 C11 111.89(12) . . ?
O1 Al1 C11 109.03(10) . . ?
N7 Al1 C12 118.54(12) . . ?
O1 Al1 C12 99.56(10) . . ?
C11 Al1 C12 117.60(14) . . ?
O1 Al2 C14 108.49(12) . . ?
O1 Al2 C13 115.87(10) . . ?
C14 Al2 C13 121.61(14) . . ?
O1 Al2 N9 91.90(8) . . ?
C14 Al2 N9 108.79(11) . . ?
C13 Al2 N9 105.74(12) . . ?
C1 O1 Al2 119.69(13) . . ?
C1 O1 Al1 124.85(13) . . ?
Al2 O1 Al1 114.80(8) . . ?
O1 C1 C2 121.1(2) . . ?
O1 C1 C6 119.2(2) . . ?
C2 C1 C6 119.7(2) . . ?
C1 C2 C3 117.9(2) . . ?
C1 C2 C7 125.4(2) . . ?
C3 C2 C7 116.7(2) . . ?
C4 C3 C2 124.1(2) . . ?
C5 C4 C3 117.1(2) . . ?
C5 C4 C10 121.8(2) . . ?
C3 C4 C10 121.0(2) . . ?
C4 C5 C6 121.5(2) . . ?
C5 C6 C1 119.7(2) . . ?
C5 C6 C9 116.0(2) . . ?
C1 C6 C9 123.8(2) . . ?
C15 N7 C7 115.2(2) . . ?
C15 N7 Al1 123.84(15) . . ?
C7 N7 Al1 120.9(2) . . ?
N7 C7 C2 113.2(2) . . ?
N7 C7 C8 112.9(2) . . ?
C2 C7 C8 110.0(2) . . ?
C9 N9 C27 118.0(2) . . ?
C9 N9 Al2 118.3(2) . . ?
C27 N9 Al2 123.68(15) . . ?
N9 C9 C6 125.1(2) . . ?
C16 C15 C20 119.2(2) . . ?
C16 C15 N7 119.7(2) . . ?
C20 C15 N7 121.1(2) . . ?
C17 C16 C15 119.1(3) . . ?
C17 C16 C21 118.9(2) . . ?
C15 C16 C21 121.9(2) . . ?
C18 C17 C16 121.5(3) . . ?
C17 C18 C19 119.9(3) . . ?
C18 C19 C20 121.1(3) . . ?
C19 C20 C15 119.1(3) . . ?
C19 C20 C24 119.2(3) . . ?
C15 C20 C24 121.7(2) . . ?
C16 C21 C23 113.1(3) . . ?
C16 C21 C22 109.9(3) . . ?
C23 C21 C22 110.9(3) . . ?
C20 C24 C25 111.6(3) . . ?
C20 C24 C26 111.6(3) . . ?
C25 C24 C26 111.1(3) . . ?
C32 C27 C28 122.6(2) . . ?
C32 C27 N9 120.4(2) . . ?
C28 C27 N9 117.0(2) . . ?
C29 C28 C27 117.4(3) . . ?
C29 C28 C33 121.8(3) . . ?
C27 C28 C33 120.8(2) . . ?
C30 C29 C28 121.4(3) . . ?
C29 C30 C31 119.7(3) . . ?
C30 C31 C32 121.6(3) . . ?
C31 C32 C27 117.3(3) . . ?
C31 C32 C36 119.9(3) . . ?
C27 C32 C36 122.9(2) . . ?
C28 C33 C34 113.4(3) . . ?
C28 C33 C35 111.1(3) . . ?
C34 C33 C35 109.7(3) . . ?
C32 C36 C38 110.7(3) . . ?
C32 C36 C37 111.2(3) . . ?
C38 C36 C37 111.2(4) . . ?
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
Al1 N7 1.824(2) . ?
Al1 O1 1.931(2) . ?
Al1 C11 1.965(3) . ?
Al1 C12 1.985(3) . ?
Al2 O1 1.854(2) . ?
Al2 C14 1.947(3) . ?
Al2 C13 1.952(3) . ?
Al2 N9 1.961(2) . ?
O1 C1 1.390(3) . ?
C1 C2 1.395(3) . ?
C1 C6 1.410(3) . ?
C2 C3 1.395(3) . ?
C2 C7 1.519(3) . ?
C3 C4 1.385(3) . ?
C4 C5 1.380(3) . ?
C4 C10 1.511(3) . ?
C5 C6 1.409(3) . ?
C6 C9 1.442(3) . ?
N7 C15 1.421(3) . ?
N7 C7 1.476(3) . ?
C7 C8 1.523(4) . ?
N9 C9 1.294(3) . ?
N9 C27 1.451(3) . ?
C15 C16 1.414(4) . ?
C15 C20 1.421(4) . ?
C16 C17 1.392(4) . ?
C16 C21 1.520(4) . ?
C17 C18 1.373(5) . ?
C18 C19 1.379(5) . ?
C19 C20 1.394(4) . ?
C20 C24 1.514(4) . ?
C21 C23 1.526(5) . ?
C21 C22 1.528(4) . ?
C24 C25 1.527(4) . ?
C24 C26 1.529(4) . ?
C27 C32 1.393(4) . ?
C27 C28 1.404(4) . ?
C28 C29 1.385(4) . ?
C28 C33 1.517(4) . ?
C29 C30 1.380(5) . ?
C30 C31 1.381(5) . ?
C31 C32 1.387(4) . ?
C32 C36 1.510(4) . ?
C33 C34 1.525(4) . ?
C33 C35 1.537(4) . ?
C36 C38 1.514(6) . ?
C36 C37 1.530(5) . ?
