#------------------------------------------------------------------------------
#$Date: 2016-09-07 18:11:19 +0300 (Wed, 07 Sep 2016) $
#$Revision: 186260 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/66/4086635.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_4086635
loop_
_publ_author_name
'Wei, Yun'
'Wang, Shaowu'
'Zhu, Xiancui'
'Zhou, Shuangliu'
'Mu, Xiaolong'
'Huang, Zeming'
'Hong, Dongjing'
_publ_section_title
;
 Aluminum Complexes Bearing N-Protected 2-Amino- or 2-Imino-Functionalized
 Pyrrolyl Ligands: Synthesis, Structure, and Catalysis for Preparation of
 Pyrrolyl-End-Functionalized Polyesters
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              2621
_journal_paper_doi               10.1021/acs.organomet.6b00327
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C56 H78 Al2 N4 O2'
_chemical_formula_weight         893.18
_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                95.089(2)
_cell_angle_beta                 95.951(2)
_cell_angle_gamma                105.241(2)
_cell_formula_units_Z            1
_cell_length_a                   10.7701(13)
_cell_length_b                   11.2577(14)
_cell_length_c                   11.7012(14)
_cell_measurement_reflns_used    3324
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      2.33
_cell_volume                     1351.5(3)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11795
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_correction_T_min  0.9839
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         6118
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0709P)²+0.1452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                3593
_reflns_number_total             6118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00327_si_002.cif
_cod_data_source_block           141206a_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4086630--4086636.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4086635
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 0.04677(6) 0.50587(5) 0.11874(5) 0.04496(18) Uani 1 1 d .
C1 C 0.0015(3) 0.3628(2) 0.2025(2) 0.0712(7) Uani 1 1 d .
H1A H -0.0432 0.2908 0.1492 0.107 Uiso 1 1 calc R
H1B H -0.0537 0.3769 0.2586 0.107 Uiso 1 1 calc R
H1C H 0.0792 0.3500 0.2412 0.107 Uiso 1 1 calc R
C2 C 0.1915(2) 0.65974(17) 0.32569(15) 0.0472(5) Uani 1 1 d .
C3 C 0.3079(2) 0.6322(2) 0.36301(18) 0.0605(6) Uani 1 1 d .
C4 C 0.3565(3) 0.6587(2) 0.4809(2) 0.0782(7) Uani 1 1 d .
H4 H 0.4346 0.6429 0.5066 0.094 Uiso 1 1 calc R
C5 C 0.2920(3) 0.7071(2) 0.5589(2) 0.0819(8) Uani 1 1 d .
H5 H 0.3271 0.7262 0.6365 0.098 Uiso 1 1 calc R
C6 C 0.1761(3) 0.7274(2) 0.52286(18) 0.0685(7) Uani 1 1 d .
H6 H 0.1313 0.7575 0.5773 0.082 Uiso 1 1 calc R
C7 C 0.1225(2) 0.70458(17) 0.40753(16) 0.0526(5) Uani 1 1 d .
C8 C 0.3795(3) 0.5707(2) 0.2824(2) 0.0777(7) Uani 1 1 d .
H8 H 0.3317 0.5594 0.2045 0.093 Uiso 1 1 calc R
C9 C 0.5170(3) 0.6488(4) 0.2773(4) 0.1412(15) Uani 1 1 d .
H9A H 0.5142 0.7264 0.2506 0.212 Uiso 1 1 calc R
H9B H 0.5576 0.6053 0.2249 0.212 Uiso 1 1 calc R
H9C H 0.5658 0.6639 0.3531 0.212 Uiso 1 1 calc R
C10 C 0.3796(4) 0.4413(3) 0.3144(3) 0.1206(13) Uani 1 1 d .
H10A H 0.4242 0.4489 0.3912 0.181 Uiso 1 1 calc R
H10B H 0.4229 0.4027 0.2606 0.181 Uiso 1 1 calc R
H10C H 0.2918 0.3915 0.3114 0.181 Uiso 1 1 calc R
C11 C -0.0101(2) 0.7222(2) 0.37523(19) 0.0622(6) Uani 1 1 d .
H11 H -0.0230 0.7224 0.2911 0.075 Uiso 1 1 calc R
C12 C -0.0272(4) 0.8433(3) 0.4308(3) 0.1110(11) Uani 1 1 d .
H12A H -0.0201 0.8437 0.5133 0.166 Uiso 1 1 calc R
H12B H -0.1112 0.8511 0.4022 0.166 Uiso 1 1 calc R
H12C H 0.0388 0.9117 0.4119 0.166 Uiso 1 1 calc R
C13 C -0.1140(3) 0.6124(3) 0.4049(3) 0.0903(8) Uani 1 1 d .
H13A H -0.1056 0.5369 0.3656 0.135 Uiso 1 1 calc R
H13B H -0.1984 0.6219 0.3809 0.135 Uiso 1 1 calc R
H13C H -0.1032 0.6092 0.4870 0.135 Uiso 1 1 calc R
C14 C 0.2104(2) 0.75618(18) 0.14870(17) 0.0548(5) Uani 1 1 d .
H14A H 0.1898 0.7355 0.0654 0.066 Uiso 1 1 calc R
H14B H 0.3035 0.7710 0.1674 0.066 Uiso 1 1 calc R
C15 C 0.1779(2) 0.8750(2) 0.1809(2) 0.0661(6) Uani 1 1 d .
C16 C 0.0805(3) 0.9182(3) 0.1309(3) 0.1030(10) Uani 1 1 d .
H16 H 0.0174 0.8769 0.0697 0.124 Uiso 1 1 calc R
C17 C 0.0930(5) 1.0360(4) 0.1889(5) 0.150(2) Uani 1 1 d .
H17 H 0.0393 1.0867 0.1732 0.180 Uiso 1 1 calc R
C18 C 0.1957(5) 1.0625(3) 0.2707(4) 0.1367(17) Uani 1 1 d .
H18 H 0.2261 1.1356 0.3211 0.164 Uiso 1 1 calc R
C19 C 0.3731(3) 0.9688(3) 0.3326(2) 0.1015(11) Uani 1 1 d .
H19A H 0.3684 0.8877 0.3570 0.122 Uiso 1 1 calc R
H19B H 0.3882 1.0275 0.4019 0.122 Uiso 1 1 calc R
C20 C 0.4868(4) 1.0047(3) 0.2662(2) 0.0944(10) Uani 1 1 d U
C21 C 0.4802(4) 1.0659(3) 0.1700(3) 0.1121(12) Uani 1 1 d U
H21 H 0.4043 1.0859 0.1450 0.134 Uiso 1 1 calc R
C22 C 0.5859(5) 1.0976(4) 0.1104(4) 0.1479(19) Uani 1 1 d U
H22 H 0.5798 1.1380 0.0449 0.177 Uiso 1 1 calc R
C23 C 0.6971(5) 1.0714(5) 0.1450(5) 0.158(2) Uani 1 1 d U
H23 H 0.7671 1.0933 0.1035 0.190 Uiso 1 1 calc R
C24 C 0.7079(4) 1.0133(4) 0.2399(5) 0.1467(16) Uani 1 1 d U
H24 H 0.7853 0.9953 0.2638 0.176 Uiso 1 1 calc R
C25 C 0.6038(5) 0.9803(3) 0.3020(3) 0.1185(12) Uani 1 1 d U
H25 H 0.6122 0.9414 0.3682 0.142 Uiso 1 1 calc R
C26 C 0.2044(2) 0.4430(2) -0.0687(2) 0.0712(7) Uani 1 1 d .
H26 H 0.1757 0.4071 -0.1496 0.085 Uiso 1 1 calc R
C27 C 0.2418(3) 0.3452(3) -0.0075(3) 0.1013(10) Uani 1 1 d .
H27A H 0.2723 0.3766 0.0723 0.152 Uiso 1 1 calc R
H27B H 0.3096 0.3213 -0.0427 0.152 Uiso 1 1 calc R
H27C H 0.1679 0.2744 -0.0124 0.152 Uiso 1 1 calc R
C28 C 0.3109(3) 0.5577(3) -0.0704(3) 0.1019(10) Uani 1 1 d .
H28A H 0.2813 0.6100 -0.1212 0.153 Uiso 1 1 calc R
H28B H 0.3841 0.5360 -0.0975 0.153 Uiso 1 1 calc R
H28C H 0.3359 0.6011 0.0064 0.153 Uiso 1 1 calc R
N1 N 0.14613(15) 0.64671(13) 0.20291(12) 0.0450(4) Uani 1 1 d .
N2 N 0.2489(3) 0.96473(18) 0.2684(2) 0.0867(7) Uani 1 1 d .
O1 O 0.09315(13) 0.47407(12) -0.02554(10) 0.0492(3) Uani 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
_geom_angle_site_symmetry_3
N1 Al1 O1 114.95(7) . .
N1 Al1 O1 114.13(7) . 2_565
O1 Al1 O1 79.33(6) . 2_565
N1 Al1 C1 115.63(9) . .
O1 Al1 C1 114.88(9) . .
O1 Al1 C1 112.82(9) 2_565 .
N1 Al1 Al1 122.65(6) . 2_565
O1 Al1 Al1 39.68(4) . 2_565
O1 Al1 Al1 39.65(4) 2_565 2_565
C1 Al1 Al1 121.68(8) . 2_565
Al1 C1 H1A 109.5 . .
Al1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
Al1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 C7 119.71(18) . .
C3 C2 N1 119.77(18) . .
C7 C2 N1 120.47(18) . .
C4 C3 C2 118.4(2) . .
C4 C3 C8 118.8(2) . .
C2 C3 C8 122.81(19) . .
C5 C4 C3 121.5(2) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C6 C5 C4 119.7(2) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
C5 C6 C7 122.1(2) . .
C5 C6 H6 119.0 . .
C7 C6 H6 119.0 . .
C6 C7 C2 118.5(2) . .
C6 C7 C11 118.9(2) . .
C2 C7 C11 122.49(18) . .
C3 C8 C9 113.1(2) . .
C3 C8 C10 110.8(3) . .
C9 C8 C10 110.8(3) . .
C3 C8 H8 107.3 . .
C9 C8 H8 107.3 . .
C10 C8 H8 107.3 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C7 C11 C12 114.0(2) . .
C7 C11 C13 109.72(19) . .
C12 C11 C13 110.2(2) . .
C7 C11 H11 107.6 . .
C12 C11 H11 107.6 . .
C13 C11 H11 107.6 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N1 C14 C15 117.51(17) . .
N1 C14 H14A 107.9 . .
C15 C14 H14A 107.9 . .
N1 C14 H14B 107.9 . .
C15 C14 H14B 107.9 . .
H14A C14 H14B 107.2 . .
C16 C15 N2 107.4(2) . .
C16 C15 C14 128.9(2) . .
N2 C15 C14 123.7(2) . .
C15 C16 C17 107.5(4) . .
C15 C16 H16 126.2 . .
C17 C16 H16 126.2 . .
C18 C17 C16 107.9(4) . .
C18 C17 H17 126.0 . .
C16 C17 H17 126.0 . .
C17 C18 N2 109.0(4) . .
C17 C18 H18 125.5 . .
N2 C18 H18 125.5 . .
N2 C19 C20 114.4(2) . .
N2 C19 H19A 108.7 . .
C20 C19 H19A 108.7 . .
N2 C19 H19B 108.7 . .
C20 C19 H19B 108.7 . .
H19A C19 H19B 107.6 . .
C21 C20 C25 117.6(3) . .
C21 C20 C19 121.4(4) . .
C25 C20 C19 120.9(3) . .
C20 C21 C22 120.3(4) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C23 C22 C21 121.2(5) . .
C23 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
C22 C23 C24 120.2(5) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C23 C24 C25 120.1(5) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
C24 C25 C20 120.5(4) . .
C24 C25 H25 119.8 . .
C20 C25 H25 119.8 . .
O1 C26 C27 111.6(2) . .
O1 C26 C28 110.2(2) . .
C27 C26 C28 115.4(2) . .
O1 C26 H26 106.4 . .
C27 C26 H26 106.4 . .
C28 C26 H26 106.4 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C2 N1 C14 111.84(14) . .
C2 N1 Al1 125.10(11) . .
C14 N1 Al1 122.18(12) . .
C18 N2 C15 108.2(3) . .
C18 N2 C19 123.9(3) . .
C15 N2 C19 126.9(2) . .
C26 O1 Al1 135.12(13) . .
C26 O1 Al1 124.20(12) . 2_565
Al1 O1 Al1 100.67(6) . 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 N1 1.8004(16) .
Al1 O1 1.8411(13) .
Al1 O1 1.8420(14) 2_565
Al1 C1 1.938(2) .
Al1 Al1 2.8351(11) 2_565
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.404(3) .
C2 C7 1.408(3) .
C2 N1 1.450(2) .
C3 C4 1.401(3) .
C3 C8 1.510(3) .
C4 C5 1.362(4) .
C4 H4 0.9300 .
C5 C6 1.358(4) .
C5 H5 0.9300 .
C6 C7 1.385(3) .
C6 H6 0.9300 .
C7 C11 1.507(3) .
C8 C9 1.521(4) .
C8 C10 1.536(4) .
C8 H8 0.9800 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.522(3) .
C11 C13 1.526(3) .
C11 H11 0.9800 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 N1 1.477(2) .
C14 C15 1.496(3) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.368(4) .
C15 N2 1.379(3) .
C16 C17 1.401(5) .
C16 H16 0.9300 .
C17 C18 1.336(5) .
C17 H17 0.9300 .
C18 N2 1.367(4) .
C18 H18 0.9300 .
C19 N2 1.453(4) .
C19 C20 1.504(4) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.376(4) .
C20 C25 1.390(5) .
C21 C22 1.380(5) .
C21 H21 0.9300 .
C22 C23 1.339(7) .
C22 H22 0.9300 .
C23 C24 1.347(6) .
C23 H23 0.9300 .
C24 C25 1.386(6) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 O1 1.458(2) .
C26 C27 1.484(4) .
C26 C28 1.488(4) .
C26 H26 0.9800 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
O1 Al1 1.8420(14) 2_565
