#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:08:57 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229266 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/63/7046329.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_7046329
loop_
_publ_author_name
'Martínez, J'
'Martínez de Sarasa Buchaca, M'
'de la Cruz-Martínez, F'
'Alonso-Moreno, C'
'Sánchez-Barba, L F'
'Fernandez-Baeza, J'
'Rodríguez, A M'
'Rodríguez-Diéguez, A'
'Castro-Osma, J A'
'Otero, A.'
'Lara-Sánchez, A'
_publ_section_title
;
 Versatile organoaluminium catalysts based on heteroscorpionate ligands
 for the preparation of polyesters.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7471
_journal_page_last               7479
_journal_paper_doi               10.1039/c8dt01553h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C49 H66 Al2 N8 O2'
_chemical_formula_weight         853.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2018-05-09 deposited with the CCDC.
2018-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                102.164(2)
_cell_angle_beta                 95.020(2)
_cell_angle_gamma                91.554(2)
_cell_formula_units_Z            1
_cell_length_a                   10.3817(6)
_cell_length_b                   10.7672(7)
_cell_length_c                   10.8726(7)
_cell_measurement_reflns_used    5802
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.71
_cell_measurement_theta_min      2.42
_cell_volume                     1182.22(13)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker ApexII'
_computing_data_reduction        'Bruker Apex II'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15102
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.421
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4644
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0319P)²+0.6886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1027
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3614
_reflns_number_total             4644
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01553h2.cif
_cod_data_source_block           Compound5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7046328--7046329.cif.
;
_cod_database_code               7046329
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.54639(5) 0.37099(5) 0.43626(5) 0.01440(13) Uani 1 1 d . . . . .
C1 C 0.55847(17) 0.36613(17) 0.25381(16) 0.0196(4) Uani 1 1 d . . . . .
H1A H 0.4943 0.3057 0.2042 0.029 Uiso 1 1 d R U . . .
H1B H 0.6431 0.3411 0.2320 0.029 Uiso 1 1 d R U . . .
H1C H 0.5438 0.4489 0.2369 0.029 Uiso 1 1 d R U . . .
C2 C 0.69703(16) 0.30636(17) 0.52490(17) 0.0196(4) Uani 1 1 d . . . . .
H2A H 0.6948 0.3340 0.6146 0.029 Uiso 1 1 d R U . . .
H2B H 0.7757 0.3386 0.5003 0.029 Uiso 1 1 d R U . . .
H2C H 0.6934 0.2151 0.5028 0.029 Uiso 1 1 d R U . . .
C3 C 0.57575(18) 0.05705(19) 0.26533(19) 0.0284(5) Uani 1 1 d . . . . .
H3A H 0.5493 0.0618 0.1797 0.043 Uiso 1 1 d R U . . .
H3B H 0.6068 -0.0258 0.2670 0.043 Uiso 1 1 d R U . . .
H3C H 0.6436 0.1204 0.2998 0.043 Uiso 1 1 d R U . . .
C4 C 0.46279(17) 0.07959(17) 0.34216(17) 0.0203(4) Uani 1 1 d . . . . .
C5 C 0.36889(17) -0.01121(17) 0.35277(17) 0.0220(4) Uani 1 1 d . . . . .
H5 H 0.3655 -0.0974 0.3154 0.026 Uiso 1 1 calc R U . . .
C6 C 0.28297(16) 0.05094(17) 0.42859(17) 0.0190(4) Uani 1 1 d . . . . .
C7 C 0.16038(17) 0.00611(18) 0.47018(19) 0.0259(4) Uani 1 1 d . . . . .
H7A H 0.1680 0.0187 0.5606 0.039 Uiso 1 1 d R U . . .
H7B H 0.1440 -0.0827 0.4333 0.039 Uiso 1 1 d R U . . .
H7C H 0.0901 0.0533 0.4433 0.039 Uiso 1 1 d R U . . .
C8 C 0.60533(19) 0.3245(2) 0.90118(18) 0.0303(5) Uani 1 1 d . . . . .
H8A H 0.6680 0.3340 0.8435 0.045 Uiso 1 1 d R U . . .
H8B H 0.6237 0.2515 0.9364 0.045 Uiso 1 1 d R U . . .
H8C H 0.6095 0.3992 0.9679 0.045 Uiso 1 1 d R U . . .
C9 C 0.47249(17) 0.30719(17) 0.83262(17) 0.0212(4) Uani 1 1 d . . . . .
C10 C 0.35345(18) 0.30556(18) 0.88307(17) 0.0247(4) Uani 1 1 d . . . . .
H10 H 0.3400 0.3142 0.9678 0.030 Uiso 1 1 calc R U . . .
C11 C 0.26071(17) 0.28880(18) 0.78315(17) 0.0218(4) Uani 1 1 d . . . . .
C12 C 0.11647(18) 0.2799(2) 0.77724(19) 0.0304(5) Uani 1 1 d . . . . .
H12A H 0.0907 0.2767 0.8592 0.046 Uiso 1 1 d R U . . .
H12B H 0.0838 0.2043 0.7176 0.046 Uiso 1 1 d R U . . .
H12C H 0.0821 0.3531 0.7512 0.046 Uiso 1 1 d R U . . .
C13 C 0.27217(15) 0.27365(16) 0.55017(15) 0.0148(4) Uani 1 1 d . . . . .
H13 H 0.1804 0.2487 0.5479 0.018 Uiso 1 1 calc R U . . .
C14 C 0.27572(15) 0.40154(16) 0.51032(16) 0.0146(4) Uani 1 1 d . . . . .
H14 H 0.2414 0.4636 0.5775 0.017 Uiso 1 1 calc R U . . .
C15 C 0.18233(16) 0.39093(16) 0.39180(16) 0.0156(4) Uani 1 1 d . . . . .
C16 C 0.22223(16) 0.40654(17) 0.27782(16) 0.0188(4) Uani 1 1 d . . . . .
H16 H 0.3095 0.4225 0.2709 0.023 Uiso 1 1 calc R U . . .
C17 C 0.13253(17) 0.39842(18) 0.17362(17) 0.0228(4) Uani 1 1 d . . . . .
H17 H 0.1609 0.4098 0.0978 0.027 Uiso 1 1 calc R U . . .
C18 C 0.00227(17) 0.37393(18) 0.17976(17) 0.0224(4) Uani 1 1 d . . . . .
C19 C -0.03724(17) 0.35875(18) 0.29476(17) 0.0219(4) Uani 1 1 d . . . . .
H19 H -0.1244 0.3419 0.3014 0.026 Uiso 1 1 calc R U . . .
C20 C 0.05113(16) 0.36837(17) 0.39929(17) 0.0191(4) Uani 1 1 d . . . . .
H20 H 0.0224 0.3596 0.4758 0.023 Uiso 1 1 calc R U . . .
C21 C -0.09514(19) 0.3617(2) 0.06641(19) 0.0331(5) Uani 1 1 d . . . . .
H21A H -0.0605 0.4034 0.0058 0.050 Uiso 1 1 d R U . . .
H21B H -0.1734 0.4005 0.0921 0.050 Uiso 1 1 d R U . . .
H21C H -0.1137 0.2733 0.0288 0.050 Uiso 1 1 d R U . . .
N1 N 0.43801(13) 0.19341(14) 0.40874(13) 0.0163(3) Uani 1 1 d . . . . .
N2 N 0.32627(13) 0.17457(13) 0.46177(13) 0.0146(3) Uani 1 1 d . . . . .
N3 N 0.45747(13) 0.29191(14) 0.70808(13) 0.0186(3) Uani 1 1 d . . . . .
N4 N 0.32699(13) 0.27980(14) 0.67899(13) 0.0164(3) Uani 1 1 d . . . . .
O1 O 0.40173(10) 0.44561(11) 0.49910(10) 0.0137(3) Uani 1 1 d . . . . .
C1A C 0.2456(6) 0.0476(6) 0.0396(6) 0.0551(14) Uani 0.5 1 d D U P A -1
H1AA H 0.2677 0.1175 0.1100 0.083 Uiso 0.5 1 calc R U P A -1
H1AB H 0.2736 0.0684 -0.0357 0.083 Uiso 0.5 1 calc R U P A -1
H1AC H 0.2875 -0.0267 0.0552 0.083 Uiso 0.5 1 calc R U P A -1
C1B C 0.1017(6) 0.0219(5) 0.0231(6) 0.0380(13) Uani 0.5 1 d D U P A -1
C1C C 0.0316(7) 0.0508(6) 0.1271(7) 0.0389(15) Uani 0.5 1 d D U P A -1
H1CA H 0.0740 0.0871 0.2059 0.047 Uiso 0.5 1 calc R U P A -1
C1D C -0.1015(6) 0.0262(7) 0.1151(7) 0.0599(18) Uani 0.5 1 d D U P A -1
H1D H -0.1468 0.0461 0.1863 0.072 Uiso 0.5 1 calc R U P A -1
C1E C -0.1667(8) -0.0265(7) 0.0011(9) 0.068(2) Uani 0.5 1 d D U P A -1
H1E H -0.2558 -0.0427 -0.0067 0.082 Uiso 0.5 1 calc R U P A -1
C1F C -0.0968(8) -0.0553(8) -0.1025(10) 0.067(2) Uani 0.5 1 d D U P A -1
H1F H -0.1399 -0.0914 -0.1811 0.081 Uiso 0.5 1 calc R U P A -1
C1G C 0.0336(8) -0.0324(7) -0.0930(7) 0.0529(19) Uani 0.5 1 d D U P A -1
H1G H 0.0779 -0.0531 -0.1647 0.063 Uiso 0.5 1 calc R U P A -1
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'
Al Al 0.0645 0.0514 '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'
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
O1 Al1 C2 129.92(7) . .
O1 Al1 C1 114.48(7) . .
C2 Al1 C1 115.43(8) . .
O1 Al1 O1 74.44(5) . 2_666
C2 Al1 O1 95.34(6) . 2_666
C1 Al1 O1 97.49(6) . 2_666
O1 Al1 N1 86.37(5) . .
C2 Al1 N1 92.39(7) . .
C1 Al1 N1 95.89(7) . .
O1 Al1 N1 159.89(6) 2_666 .
N1 C4 C5 110.72(16) . .
N1 C4 C3 123.09(16) . .
C5 C4 C3 126.17(17) . .
C6 C5 C4 106.49(16) . .
N2 C6 C5 106.51(15) . .
N2 C6 C7 121.90(16) . .
C5 C6 C7 131.55(17) . .
N3 C9 C10 111.50(15) . .
N3 C9 C8 120.17(17) . .
C10 C9 C8 128.33(17) . .
C11 C10 C9 106.33(16) . .
N4 C11 C10 105.29(16) . .
N4 C11 C12 123.36(16) . .
C10 C11 C12 131.35(17) . .
N2 C13 N4 111.74(13) . .
N2 C13 C14 112.61(14) . .
N4 C13 C14 113.90(14) . .
O1 C14 C15 114.44(13) . .
O1 C14 C13 112.87(13) . .
C15 C14 C13 108.31(13) . .
C16 C15 C20 118.43(16) . .
C16 C15 C14 122.71(15) . .
C20 C15 C14 118.83(15) . .
C15 C16 C17 120.24(16) . .
C18 C17 C16 121.67(17) . .
C17 C18 C19 117.79(16) . .
C17 C18 C21 122.00(17) . .
C19 C18 C21 120.20(16) . .
C20 C19 C18 120.90(16) . .
C19 C20 C15 120.95(17) . .
C4 N1 N2 105.07(14) . .
C4 N1 Al1 129.50(12) . .
N2 N1 Al1 125.42(11) . .
C6 N2 N1 111.20(14) . .
C6 N2 C13 126.10(14) . .
N1 N2 C13 122.46(13) . .
C9 N3 N4 104.19(14) . .
N3 N4 C11 112.68(14) . .
N3 N4 C13 120.19(13) . .
C11 N4 C13 126.73(14) . .
C14 O1 Al1 134.78(11) . .
C14 O1 Al1 119.65(10) . 2_666
Al1 O1 Al1 105.56(5) . 2_666
C1C C1B C1G 117.4(5) . .
C1C C1B C1A 119.4(6) . .
C1G C1B C1A 123.1(7) . .
C1B C1C C1D 120.8(6) . .
C1E C1D C1C 121.1(7) . .
C1D C1E C1F 118.1(7) . .
C1G C1F C1E 121.8(7) . .
C1F C1G C1B 120.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1 1.8388(12) .
Al1 C2 1.9841(17) .
Al1 C1 1.9883(18) .
Al1 O1 1.9936(12) 2_666
Al1 N1 2.1436(15) .
C3 C4 1.494(3) .
C4 N1 1.330(2) .
C4 C5 1.391(2) .
C5 C6 1.361(3) .
C6 N2 1.357(2) .
C6 C7 1.489(2) .
C8 C9 1.497(2) .
C9 N3 1.324(2) .
C9 C10 1.396(3) .
C10 C11 1.366(3) .
C11 N4 1.363(2) .
C11 C12 1.493(3) .
C13 N2 1.440(2) .
C13 N4 1.452(2) .
C13 C14 1.529(2) .
C14 O1 1.4036(19) .
C14 C15 1.525(2) .
C15 C16 1.382(2) .
C15 C20 1.389(2) .
C16 C17 1.388(2) .
C17 C18 1.381(3) .
C18 C19 1.389(3) .
C18 C21 1.505(2) .
C19 C20 1.381(2) .
N1 N2 1.3685(19) .
N3 N4 1.3602(19) .
O1 Al1 1.9937(12) 2_666
C1A C1B 1.500(7) .
C1B C1C 1.382(7) .
C1B C1G 1.395(8) .
C1C C1D 1.389(7) .
C1D C1E 1.361(8) .
C1E C1F 1.379(9) .
C1F C1G 1.360(8) .
