#------------------------------------------------------------------------------
#$Date: 2019-11-28 15:03:37 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244001 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/27/7702756.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_7702756
loop_
_publ_author_name
'Sharma, Nikita'
'Sharma, Rajnish K.'
'Bohra, Rakesh'
'Drake, John E.'
'Hursthouse, Michael B.'
'Light, Mark E.'
_publ_section_title
;
 Molecular structure of
 bis(N-phenylsalicylideneiminato)aluminium-di(μ-isopropoxy)di(isopropoxo)aluminium(iii)
 and its reactions with alkoxyalkanols
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1631
_journal_paper_doi               10.1039/b109729f
_journal_year                    2002
_chemical_formula_sum            'C41 H51 Al2 N2 O6'
_chemical_formula_weight         721.80
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                102.51(3)
_cell_angle_beta                 91.21(3)
_cell_angle_gamma                108.88(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7009(19)
_cell_length_b                   10.291(2)
_cell_length_c                   21.301(4)
_cell_measurement_temperature    120(2)
_cell_volume                     1954.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.849
_diffrn_measured_fraction_theta_max 0.849
_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  0.1010
_diffrn_reflns_av_sigmaI/netI    0.0937
_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       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18969
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_correction_T_min  0.9701
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.002(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         5873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0669
_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)+(0.0858P)²+1.4917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1865
_reflns_number_gt                3667
_reflns_number_total             5873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109729f.txt
_cod_data_source_block           Alcomp
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_cell_measurement_temperature' value '-153(2)' was changed
to '120(2)' -- it was converted from degrees Celsius(C) to
Kelvins(K).

data item '_diffrn_ambient_temperature' value '-153(2)' was changed
to '120(2)' -- it was converted from degrees Celsius(C) to
Kelvins(K).

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1954.7(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702756
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
Al1 Al 0.89275(11) 0.79524(11) 0.29067(6) 0.0201(3) Uani 1 1 d .
Al2 Al 0.87466(12) 0.79043(12) 0.15467(6) 0.0264(3) Uani 1 1 d .
O1 O 0.8475(2) 0.6497(2) 0.33027(12) 0.0218(6) Uani 1 1 d .
O2 O 0.9542(3) 0.9431(3) 0.36106(13) 0.0267(6) Uani 1 1 d .
O3 O 0.8392(2) 0.6686(2) 0.20591(12) 0.0198(6) Uani 1 1 d .
O4 O 0.9232(3) 0.9155(2) 0.23178(13) 0.0244(6) Uani 1 1 d .
O5 O 1.0173(3) 0.7779(3) 0.11123(14) 0.0377(8) Uani 1 1 d .
O6 O 0.7314(3) 0.8058(3) 0.11454(15) 0.0421(8) Uani 1 1 d .
N1 N 1.1105(3) 0.8059(3) 0.29645(15) 0.0219(7) Uani 1 1 d .
N2 N 0.6791(3) 0.7879(3) 0.30321(15) 0.0212(7) Uani 1 1 d .
C1 C 0.9166(4) 0.5665(4) 0.34368(17) 0.0208(8) Uani 1 1 d .
C2 C 1.0670(4) 0.5932(4) 0.33623(18) 0.0204(8) Uani 1 1 d .
C3 C 1.1360(4) 0.5034(4) 0.35406(19) 0.0269(9) Uani 1 1 d .
H3 H 1.2375 0.5225 0.3500 0.032 Uiso 1 1 calc R
C4 C 1.0600(4) 0.3897(4) 0.3770(2) 0.0344(10) Uani 1 1 d .
H4 H 1.1077 0.3296 0.3885 0.041 Uiso 1 1 calc R
C5 C 0.9111(4) 0.3626(4) 0.3834(2) 0.0324(10) Uani 1 1 d .
H5 H 0.8574 0.2836 0.3995 0.039 Uiso 1 1 calc R
C6 C 0.8415(4) 0.4488(4) 0.36686(18) 0.0234(9) Uani 1 1 d .
H6 H 0.7398 0.4279 0.3713 0.028 Uiso 1 1 calc R
C7 C 1.1549(4) 0.7162(4) 0.31624(18) 0.0224(8) Uani 1 1 d .
H7 H 1.2572 0.7327 0.3179 0.027 Uiso 1 1 calc R
C8 C 1.2294(4) 0.9302(4) 0.2896(2) 0.0231(9) Uani 1 1 d .
C9 C 1.2752(4) 0.9434(4) 0.2302(2) 0.0332(11) Uani 1 1 d .
H9 H 1.2258 0.8740 0.1924 0.040 Uiso 1 1 calc R
C10 C 1.3945(5) 1.0591(5) 0.2257(2) 0.0423(12) Uani 1 1 d .
H10 H 1.4274 1.0684 0.1846 0.051 Uiso 1 1 calc R
C11 C 1.4655(4) 1.1607(4) 0.2806(2) 0.0374(11) Uani 1 1 d .
H11 H 1.5478 1.2392 0.2775 0.045 Uiso 1 1 calc R
C12 C 1.4169(5) 1.1478(4) 0.3395(2) 0.0444(12) Uani 1 1 d .
H12 H 1.4646 1.2187 0.3771 0.053 Uiso 1 1 calc R
C13 C 1.2981(5) 1.0320(4) 0.3447(2) 0.0390(11) Uani 1 1 d .
H13 H 1.2648 1.0232 0.3857 0.047 Uiso 1 1 calc R
C14 C 0.8908(4) 1.0048(4) 0.40599(19) 0.0241(9) Uani 1 1 d .
C15 C 0.7387(4) 0.9715(4) 0.40349(19) 0.0250(9) Uani 1 1 d .
C16 C 0.6758(4) 1.0419(4) 0.4527(2) 0.0314(10) Uani 1 1 d .
H16 H 0.5726 1.0197 0.4505 0.038 Uiso 1 1 calc R
C17 C 0.7629(5) 1.1424(4) 0.5040(2) 0.0348(10) Uani 1 1 d .
H17 H 0.7203 1.1896 0.5374 0.042 Uiso 1 1 calc R
C18 C 0.9136(5) 1.1748(4) 0.5069(2) 0.0321(10) Uani 1 1 d .
H18 H 0.9737 1.2442 0.5425 0.039 Uiso 1 1 calc R
C19 C 0.9770(4) 1.1088(4) 0.45946(19) 0.0270(9) Uani 1 1 d .
H19 H 1.0805 1.1332 0.4624 0.032 Uiso 1 1 calc R
C20 C 0.6411(4) 0.8641(4) 0.35203(19) 0.0251(9) Uani 1 1 d .
H20 H 0.5393 0.8474 0.3540 0.030 Uiso 1 1 calc R
C21 C 0.5553(4) 0.6827(4) 0.26110(19) 0.0213(8) Uani 1 1 d .
C22 C 0.5036(4) 0.5469(4) 0.2709(2) 0.0276(9) Uani 1 1 d .
H22 H 0.5505 0.5228 0.3040 0.033 Uiso 1 1 calc R
C23 C 0.3837(4) 0.4468(4) 0.2323(2) 0.0317(10) Uani 1 1 d .
H23 H 0.3487 0.3536 0.2388 0.038 Uiso 1 1 calc R
C24 C 0.3142(4) 0.4820(4) 0.1843(2) 0.0324(10) Uani 1 1 d .
H24 H 0.2319 0.4133 0.1576 0.039 Uiso 1 1 calc R
C25 C 0.3660(4) 0.6179(5) 0.1759(2) 0.0409(11) Uani 1 1 d .
H25 H 0.3179 0.6431 0.1436 0.049 Uiso 1 1 calc R
C26 C 0.4868(4) 0.7178(4) 0.2138(2) 0.0362(11) Uani 1 1 d .
H26 H 0.5222 0.8108 0.2071 0.043 Uiso 1 1 calc R
C27 C 0.7987(4) 0.5161(4) 0.18597(19) 0.0238(9) Uani 1 1 d .
H27 H 0.7559 0.4749 0.2225 0.029 Uiso 1 1 calc R
C28 C 0.6831(4) 0.4617(4) 0.1289(2) 0.0318(10) Uani 1 1 d .
H28A H 0.6004 0.4941 0.1404 0.048 Uiso 1 1 calc R
H28B H 0.6490 0.3582 0.1173 0.048 Uiso 1 1 calc R
H28C H 0.7248 0.4977 0.0921 0.048 Uiso 1 1 calc R
C29 C 0.9312(4) 0.4737(4) 0.1699(2) 0.0321(10) Uani 1 1 d .
H29A H 0.9735 0.5121 0.1337 0.048 Uiso 1 1 calc R
H29B H 0.9022 0.3704 0.1580 0.048 Uiso 1 1 calc R
H29C H 1.0041 0.5112 0.2077 0.048 Uiso 1 1 calc R
C30 C 0.9499(4) 1.0662(4) 0.2439(2) 0.0331(10) Uani 1 1 d .
H30 H 1.0100 1.1134 0.2864 0.040 Uiso 1 1 calc R
C31 C 1.0342(5) 1.1245(5) 0.1917(3) 0.0535(15) Uani 1 1 d .
H31A H 1.1247 1.1014 0.1894 0.080 Uiso 1 1 calc R
H31B H 1.0584 1.2274 0.2018 0.080 Uiso 1 1 calc R
H31C H 0.9744 1.0826 0.1501 0.080 Uiso 1 1 calc R
C32 C 0.8086(5) 1.0955(4) 0.2468(2) 0.0373(11) Uani 1 1 d .
H32A H 0.7461 1.0449 0.2063 0.056 Uiso 1 1 calc R
H32B H 0.8282 1.1972 0.2529 0.056 Uiso 1 1 calc R
H32C H 0.7587 1.0634 0.2830 0.056 Uiso 1 1 calc R
C33 C 1.0457(6) 0.7747(9) 0.0458(3) 0.091(2) Uani 1 1 d .
H33 H 0.9528 0.7359 0.0163 0.109 Uiso 1 1 calc R
C34 C 1.1315(16) 0.9082(10) 0.0384(6) 0.235(8) Uani 1 1 d .
H34A H 1.0744 0.9723 0.0460 0.353 Uiso 1 1 calc R
H34B H 1.1613 0.8999 -0.0055 0.353 Uiso 1 1 calc R
H34C H 1.2186 0.9459 0.0697 0.353 Uiso 1 1 calc R
C35 C 1.1436(11) 0.6806(10) 0.0295(4) 0.137(4) Uani 1 1 d .
H35A H 1.1480 0.6565 -0.0174 0.205 Uiso 1 1 calc R
H35B H 1.1019 0.5937 0.0445 0.205 Uiso 1 1 calc R
H35C H 1.2426 0.7323 0.0510 0.205 Uiso 1 1 calc R
C36 C 0.6606(12) 0.7965(13) 0.0585(4) 0.139(4) Uani 1 1 d .
H36 H 0.7480 0.8536 0.0405 0.167 Uiso 1 1 calc R
C37 C 0.6241(15) 0.6857(10) 0.0093(6) 0.209(7) Uani 1 1 d .
H37A H 0.6987 0.6400 0.0077 0.313 Uiso 1 1 calc R
H37B H 0.6170 0.7159 -0.0309 0.313 Uiso 1 1 calc R
H37C H 0.5292 0.6187 0.0145 0.313 Uiso 1 1 calc R
C38 C 0.5811(8) 0.8986(10) 0.0634(4) 0.113(3) Uani 1 1 d .
H38A H 0.5019 0.8751 0.0912 0.169 Uiso 1 1 calc R
H38B H 0.5398 0.8939 0.0202 0.169 Uiso 1 1 calc R
H38C H 0.6489 0.9943 0.0819 0.169 Uiso 1 1 calc R
C39 C 0.4894(6) 0.6102(6) 0.4754(3) 0.0599(15) Uani 1 1 d .
C40 C 0.6198(6) 0.5810(6) 0.4762(3) 0.0539(14) Uani 1 1 d .
C41 C 0.3716(6) 0.5280(7) 0.4991(2) 0.0567(15) Uani 1 1 d .
H39 H 0.485(5) 0.700(5) 0.457(2) 0.064(15) Uiso 1 1 d .
H41 H 0.285(6) 0.544(5) 0.496(3) 0.069(17) Uiso 1 1 d .
H40 H 0.690(6) 0.648(5) 0.458(3) 0.067(17) Uiso 1 1 d .
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'
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
O1 Al1 O2 99.77(13) .
O1 Al1 O4 167.10(13) .
O2 Al1 O4 93.10(12) .
O1 Al1 O3 92.21(12) .
O2 Al1 O3 168.00(12) .
O4 Al1 O3 74.94(11) .
O1 Al1 N2 84.31(12) .
O2 Al1 N2 88.73(13) .
O4 Al1 N2 95.10(12) .
O3 Al1 N2 93.19(12) .
O1 Al1 N1 89.47(12) .
O2 Al1 N1 83.84(13) .
O4 Al1 N1 92.87(12) .
O3 Al1 N1 95.64(12) .
N2 Al1 N1 169.39(14) .
O1 Al1 Al2 129.65(10) .
O2 Al1 Al2 130.57(10) .
O4 Al1 Al2 37.51(9) .
O3 Al1 Al2 37.44(7) .
N2 Al1 Al2 95.88(10) .
N1 Al1 Al2 94.71(10) .
O6 Al2 O5 116.36(17) .
O6 Al2 O3 118.54(14) .
O5 Al2 O3 109.87(13) .
O6 Al2 O4 110.51(15) .
O5 Al2 O4 115.62(14) .
O3 Al2 O4 81.19(12) .
O6 Al2 Al1 123.74(13) .
O5 Al2 Al1 119.85(12) .
O3 Al2 Al1 40.94(9) .
O4 Al2 Al1 40.26(8) .
C1 O1 Al1 134.5(2) .
C14 O2 Al1 135.6(2) .
C27 O3 Al2 127.1(2) .
C27 O3 Al1 130.9(2) .
Al2 O3 Al1 101.61(12) .
C30 O4 Al2 126.8(3) .
C30 O4 Al1 129.9(3) .
Al2 O4 Al1 102.24(12) .
C33 O5 Al2 134.6(3) .
C36 O6 Al2 149.1(5) .
C7 N1 C8 113.3(3) .
C7 N1 Al1 123.6(3) .
C8 N1 Al1 122.3(2) .
C20 N2 C21 113.4(3) .
C20 N2 Al1 124.4(3) .
C21 N2 Al1 121.9(2) .
O1 C1 C6 119.8(3) .
O1 C1 C2 122.1(3) .
C6 C1 C2 118.1(3) .
C3 C2 C1 119.3(3) .
C3 C2 C7 118.7(3) .
C1 C2 C7 121.9(3) .
C4 C3 C2 121.4(4) .
C3 C4 C5 119.1(4) .
C6 C5 C4 120.7(4) .
C5 C6 C1 121.4(3) .
N1 C7 C2 127.1(3) .
C9 C8 C13 120.8(4) .
C9 C8 N1 120.9(4) .
C13 C8 N1 118.3(3) .
C8 C9 C10 119.6(4) .
C11 C10 C9 120.2(4) .
C12 C11 C10 119.7(4) .
C11 C12 C13 120.6(4) .
C8 C13 C12 119.1(4) .
O2 C14 C15 122.4(4) .
O2 C14 C19 119.7(3) .
C15 C14 C19 117.9(4) .
C14 C15 C16 120.3(4) .
C14 C15 C20 122.1(3) .
C16 C15 C20 117.6(4) .
C17 C16 C15 120.3(4) .
C16 C17 C18 119.5(4) .
C19 C18 C17 121.2(4) .
C18 C19 C14 120.8(4) .
N2 C20 C15 126.2(3) .
C26 C21 C22 120.1(4) .
C26 C21 N2 120.6(3) .
C22 C21 N2 119.2(3) .
C23 C22 C21 119.8(4) .
C22 C23 C24 120.2(4) .
C25 C24 C23 119.1(4) .
C24 C25 C26 121.0(4) .
C21 C26 C25 119.8(4) .
O3 C27 C29 110.7(3) .
O3 C27 C28 108.8(3) .
C29 C27 C28 111.6(3) .
O4 C30 C32 110.5(3) .
O4 C30 C31 109.7(4) .
C32 C30 C31 110.5(3) .
C34 C33 O5 111.4(7) .
C34 C33 C35 105.1(7) .
O5 C33 C35 106.0(5) .
C37 C36 O6 124.7(8) .
C37 C36 C38 119.2(8) .
O6 C36 C38 113.0(7) .
C41 C39 C40 119.1(5) .
C41 C40 C39 119.9(5) 2_666
C40 C41 C39 121.1(6) 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1 1.813(3) .
Al1 O2 1.818(3) .
Al1 O4 1.909(3) .
Al1 O3 1.932(3) .
Al1 N2 2.075(3) .
Al1 N1 2.079(3) .
Al1 Al2 2.8871(18) .
Al2 O6 1.685(3) .
Al2 O5 1.704(3) .
Al2 O3 1.792(3) .
Al2 O4 1.799(3) .
O1 C1 1.317(4) .
O2 C14 1.308(5) .
O3 C27 1.450(4) .
O4 C30 1.450(4) .
O5 C33 1.422(7) .
O6 C36 1.333(7) .
N1 C7 1.278(5) .
N1 C8 1.457(4) .
N2 C20 1.297(5) .
N2 C21 1.453(5) .
C1 C6 1.395(5) .
C1 C2 1.413(5) .
C2 C3 1.410(5) .
C2 C7 1.435(5) .
C3 C4 1.363(5) .
C4 C5 1.395(6) .
C5 C6 1.372(5) .
C8 C9 1.369(6) .
C8 C13 1.379(6) .
C9 C10 1.389(6) .
C10 C11 1.381(6) .
C11 C12 1.367(6) .
C12 C13 1.391(6) .
C14 C15 1.400(5) .
C14 C19 1.413(5) .
C15 C16 1.407(5) .
C15 C20 1.440(5) .
C16 C17 1.372(6) .
C17 C18 1.387(6) .
C18 C19 1.363(6) .
C21 C26 1.368(5) .
C21 C22 1.388(5) .
C22 C23 1.380(5) .
C23 C24 1.386(6) .
C24 C25 1.378(6) .
C25 C26 1.379(6) .
C27 C29 1.508(5) .
C27 C28 1.513(5) .
C30 C32 1.496(6) .
C30 C31 1.508(6) .
C33 C34 1.402(10) .
C33 C35 1.557(11) .
C36 C37 1.315(12) .
C36 C38 1.480(10) .
C39 C41 1.365(8) .
C39 C40 1.393(7) .
C40 C41 1.361(8) 2_666
C41 C40 1.361(8) 2_666
