#------------------------------------------------------------------------------
#$Date: 2017-05-26 04:56:45 +0300 (Fri, 26 May 2017) $
#$Revision: 196988 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/31/7043120.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_7043120
loop_
_publ_author_name
'Zhang, Qiurui'
'Zhang, Wenjuan'
'Rajendran, Natesan Mannangatti'
'Liang, Tongling'
'Sun, Wen Hua'
_publ_section_title
;
 Thermo-enhanced ring-opening polymerization of ε-caprolactone: The
 synthesis, characterization and catalytic behavior of aluminum
 hydroquinolin-8-olates
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01720K
_journal_year                    2017
_chemical_formula_moiety         'C22 H32 Al2 N2 O2'
_chemical_formula_sum            'C22 H32 Al2 N2 O2'
_chemical_formula_weight         410.46
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-06-16
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-04-01 deposited with the CCDC.
2017-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.14(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.670(3)
_cell_length_b                   8.2200(16)
_cell_length_c                   9.0500(18)
_cell_measurement_reflns_used    1938
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4596
_cell_measurement_theta_min      2.7628
_cell_volume                     1113.3(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
????
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -110.0000 - 70.0000
         Image width: 0.5000
            Exp time: 3.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 270.0000
                 XTD: 44.9825
              2theta: -20.2715
scan:
    Number of images: 356
               Slice: -110.0000 - 68.0000
         Image width: 0.5000
            Exp time: 3.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 44.9825
              2theta: -20.2715
scan:
    Number of images: 150
               Slice: -110.0000 - -35.0000
         Image width: 0.5000
            Exp time: 3.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 44.9825
              2theta: -20.2715
;
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0489
_diffrn_orient_matrix_UB_12      -0.0446
_diffrn_orient_matrix_UB_13      -0.0109
_diffrn_orient_matrix_UB_21      0.0735
_diffrn_orient_matrix_UB_22      -0.0897
_diffrn_orient_matrix_UB_23      0.0365
_diffrn_orient_matrix_UB_31      -0.0757
_diffrn_orient_matrix_UB_32      -0.0235
_diffrn_orient_matrix_UB_33      0.0948
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4852
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.72
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4389
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0578
_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)+(0.0928P)²+1.0769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1612
_reflns_number_gt                1256
_reflns_number_total             1274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt01720k2.cif
_cod_data_source_block           C1
_cod_original_cell_volume        1113.3(4)
_cod_database_code               7043120
_diffrn_number_total             1317
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H5A(0.5) H5B(0.5) H7B(0.5) H7A(0.5) H6B(0.5) H6A(0.5) C8(0.5)
 H8(0.5)
3.a Riding coordinates:
 C7(H7B,H7A), C8(H8)
3.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6B,H6A)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C1(H1)
3.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z'
5 '-x, -y, -z'
6 'x, -y, z'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, 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_calc_flag
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Al1 Al 0.07222(5) 0.0000 0.67503(8) 0.0268(3) Uani 1 d 2 S T P
O1 O 0.05687(11) 0.0000 0.4587(2) 0.0295(4) Uani 1 d 2 S T P
N1 N 0.20784(15) 0.0000 0.7095(3) 0.0358(5) Uani 1 d 2 S T P
C3 C 0.37207(18) 0.0000 0.7059(4) 0.0382(6) Uani 1 d 2 S T P
H3 H 0.4278 0.0000 0.7054 0.046 Uiso 1 calc 2 RS T P
C4 C 0.29438(17) 0.0000 0.5561(4) 0.0332(6) Uani 1 d 2 S T P
C2 C 0.36677(19) 0.0000 0.8551(4) 0.0408(7) Uani 1 d 2 S T P
H2 H 0.4182 0.0000 0.9545 0.049 Uiso 1 calc 2 RS T P
C9 C 0.21364(19) 0.0000 0.5664(4) 0.0431(7) Uani 1 d 2 S T P
C1 C 0.28320(18) 0.0000 0.8518(4) 0.0372(6) Uani 1 d 2 S T P
H1 H 0.2788 0.0000 0.9507 0.045 Uiso 1 calc 2 RS T P
C10 C 0.08418(14) 0.2085(3) 0.7926(3) 0.0413(5) Uani 1 d 1 . . .
H10A H 0.1455 0.2245 0.8698 0.062 Uiso 1 calc 1 GR . .
H10B H 0.0477 0.2057 0.8502 0.062 Uiso 1 calc 1 GR . .
H10C H 0.0651 0.2962 0.7146 0.062 Uiso 1 calc 1 GR . .
C5 C 0.2954(2) 0.0000 0.3921(4) 0.0457(7) Uani 1 d 2 S T P
H5A H 0.3281 -0.0951 0.3856 0.055 Uiso 0.50 calc 1 R . .
H5B H 0.3281 0.0951 0.3856 0.055 Uiso 0.50 calc 1 R . .
C7 C 0.1260(2) 0.0000 0.2677(4) 0.0712(14) Uani 1 d 2 S T P
H7B H 0.1029 -0.1089 0.2464 0.085 Uiso 0.50 d 1 R . .
H7A H 0.0836 0.0671 0.1821 0.085 Uiso 0.50 d 1 R . .
C6 C 0.2062(3) 0.0000 0.2457(5) 0.0811(16) Uani 1 d 2 S T P
H6B H 0.2039 0.0948 0.1802 0.097 Uiso 0.50 calc 1 R . .
H6A H 0.2039 -0.0948 0.1802 0.097 Uiso 0.50 calc 1 R . .
C8 C 0.1246(2) 0.0494(4) 0.4163(4) 0.0293(7) Uani 0.50 d 1 . . .
H8 H 0.1233 0.1662 0.4145 0.035 Uiso 0.50 d 1 R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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 O1 75.18(9) . 5_556
O1 Al1 N1 153.65(9) 5_556 .
O1 Al1 N1 78.47(9) . .
O1 Al1 C10 120.01(7) . 6
O1 Al1 C10 98.96(7) 5_556 6
O1 Al1 C10 98.96(7) 5_556 .
O1 Al1 C10 120.01(7) . .
C10 Al1 N1 94.11(7) 6 .
C10 Al1 N1 94.11(7) . .
C10 Al1 C10 119.87(14) . 6
Al1 O1 Al1 104.82(9) . 5_556
C8 O1 Al1 122.25(18) 6 .
C8 O1 Al1 122.25(18) . .
C8 O1 Al1 129.17(18) . 5_556
C8 O1 Al1 129.17(18) 6 5_556
C8 O1 C8 33.7(3) . 6
C9 N1 Al1 112.33(19) . .
C9 N1 C1 119.3(2) . .
C1 N1 Al1 128.3(2) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C2 C3 C4 120.7(2) . .
C3 C4 C5 123.5(2) . .
C9 C4 C3 116.4(3) . .
C9 C4 C5 120.1(3) . .
C3 C2 H2 120.9 . .
C1 C2 C3 118.3(3) . .
C1 C2 H2 120.9 . .
N1 C9 C4 123.3(3) . .
N1 C9 C8 113.3(2) . 6
N1 C9 C8 113.3(2) . .
C4 C9 C8 121.3(3) . .
C4 C9 C8 121.3(3) . 6
C8 C9 C8 30.2(3) 6 .
N1 C1 C2 121.9(3) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
Al1 C10 H10A 109.5 . .
Al1 C10 H10B 109.5 . .
Al1 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C4 C5 H5A 108.3 . .
C4 C5 H5B 108.3 . .
C4 C5 C6 116.1(2) . .
H5A C5 H5B 107.4 . .
C6 C5 H5A 108.3 . .
C6 C5 H5B 108.3 . .
H7B C7 H7A 106.6 . .
C6 C7 H7B 106.7 . .
C6 C7 H7A 106.7 . .
C8 C7 H7B 106.6 . .
C8 C7 H7B 75.5 6 .
C8 C7 H7A 128.1 6 .
C8 C7 H7A 106.7 . .
C8 C7 C6 122.6(3) 6 .
C8 C7 C6 122.6(3) . .
C8 C7 C8 33.4(3) 6 .
C5 C6 H6B 107.3 . .
C5 C6 H6A 107.3 . .
C7 C6 C5 120.1(3) . .
C7 C6 H6B 107.3 . .
C7 C6 H6A 107.3 . .
H6B C6 H6A 106.9 . .
O1 C8 C9 105.0(2) . .
O1 C8 C7 121.9(3) . .
O1 C8 H8 106.3 . .
C9 C8 H8 106.3 . .
C7 C8 C9 110.2(3) . .
C7 C8 H8 106.3 . .
C8 C8 O1 73.17(14) 6 .
C8 C8 C9 74.91(13) 6 .
C8 C8 C7 73.31(15) 6 .
C8 C8 H8 178.8 6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1 1.8596(19) .
Al1 O1 1.949(2) 5_556
Al1 N1 2.142(2) .
Al1 C10 1.980(2) .
Al1 C10 1.980(2) 6
O1 Al1 1.949(2) 5_556
O1 C8 1.403(4) .
O1 C8 1.403(4) 6
N1 C9 1.341(4) .
N1 C1 1.346(4) .
C3 H3 0.9300 .
C3 C4 1.402(4) .
C3 C2 1.392(4) .
C4 C9 1.389(4) .
C4 C5 1.492(4) .
C2 H2 0.9300 .
C2 C1 1.380(4) .
C9 C8 1.561(4) .
C9 C8 1.561(4) 6
C1 H1 0.9300 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 C6 1.493(5) .
C7 H7B 0.9600 .
C7 H7A 0.9600 .
C7 C6 1.435(5) .
C7 C8 1.415(5) .
C7 C8 1.415(5) 6
C6 H6B 0.9700 .
C6 H6A 0.9700 .
C8 C8 0.813(7) 6
C8 H8 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Al1 O1 C8 C9 -173.02(9) 5_556 .
Al1 O1 C8 C9 32.3(3) . .
Al1 O1 C8 C7 -47.1(4) 5_556 .
Al1 O1 C8 C7 158.2(2) . .
Al1 O1 C8 C8 101.01(12) . 6
Al1 O1 C8 C8 -104.28(15) 5_556 6
Al1 N1 C9 C4 180.0 . .
Al1 N1 C9 C8 -16.46(15) . 6
Al1 N1 C9 C8 16.46(15) . .
Al1 N1 C1 C2 180.0 . .
O1 Al1 O1 Al1 0.0 5_556 5_556
O1 Al1 O1 C8 -159.97(17) 5_556 6
O1 Al1 O1 C8 159.97(17) 5_556 .
O1 Al1 N1 C9 0.000(1) 5_556 .
O1 Al1 N1 C9 0.0 . .
O1 Al1 N1 C1 180.000(1) 5_556 .
O1 Al1 N1 C1 180.0 . .
N1 Al1 O1 Al1 180.0 . 5_556
N1 Al1 O1 C8 -20.03(17) . .
N1 Al1 O1 C8 20.03(17) . 6
N1 C9 C8 O1 -29.2(2) . .
N1 C9 C8 C7 -162.09(16) . .
N1 C9 C8 C8 -96.66(10) . 6
C3 C4 C9 N1 0.0 . .
C3 C4 C9 C8 -162.26(17) . 6
C3 C4 C9 C8 162.26(17) . .
C3 C4 C5 C6 180.0 . .
C3 C2 C1 N1 0.000(1) . .
C4 C3 C2 C1 0.000(1) . .
C4 C9 C8 O1 166.95(13) . .
C4 C9 C8 C7 34.0(3) . .
C4 C9 C8 C8 99.44(13) . 6
C4 C5 C6 C7 0.0 . .
C2 C3 C4 C9 0.000(1) . .
C2 C3 C4 C5 180.000(1) . .
C9 N1 C1 C2 0.000(1) . .
C9 C4 C5 C6 0.0 . .
C1 N1 C9 C4 0.000(1) . .
C1 N1 C9 C8 -163.54(15) . .
C1 N1 C9 C8 163.54(15) . 6
C10 Al1 O1 Al1 91.91(8) 6 5_556
C10 Al1 O1 Al1 -91.91(8) . 5_556
C10 Al1 O1 C8 -108.12(18) 6 .
C10 Al1 O1 C8 -68.1(2) 6 6
C10 Al1 O1 C8 108.12(18) . 6
C10 Al1 O1 C8 68.1(2) . .
C10 Al1 N1 C9 119.81(7) 6 .
C10 Al1 N1 C9 -119.81(7) . .
C10 Al1 N1 C1 60.19(7) . .
C10 Al1 N1 C1 -60.19(7) 6 .
C5 C4 C9 N1 180.0 . .
C5 C4 C9 C8 17.74(17) . 6
C5 C4 C9 C8 -17.74(17) . .
C6 C7 C8 O1 -158.14(19) . .
C6 C7 C8 C9 -34.6(3) . .
C6 C7 C8 C8 -101.03(18) . 6
C8 O1 C8 C9 -68.7(2) 6 .
C8 O1 C8 C7 57.2(3) 6 .
C8 C9 C8 O1 67.5(2) 6 .
C8 C9 C8 C7 -65.4(2) 6 .
C8 C7 C6 C5 19.92(19) . .
C8 C7 C6 C5 -19.92(19) 6 .
C8 C7 C8 O1 -57.1(3) 6 .
C8 C7 C8 C9 66.4(2) 6 .
