#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:40:04 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185304 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/91/7039103.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_7039103
loop_
_publ_author_name
'Wang, Peng'
'Hao, Xiaomin'
'Cheng, Jianhua'
'Chao, Jianbin'
'Chen, Xia'
_publ_section_title
;
 Aluminum chelates supported by β-quinolyl enolate ligands: synthesis and
 ROP of ε-CL.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9088
_journal_page_last               9096
_journal_paper_doi               10.1039/c6dt00001k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C20 H20 Al N O'
_chemical_formula_sum            'C20 H20 Al N O'
_chemical_formula_weight         317.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-20 deposited with the CCDC.
2016-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.546(4)
_cell_length_b                   7.1870(14)
_cell_length_c                   12.178(2)
_cell_measurement_reflns_used    4915
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.4793
_cell_measurement_theta_min      1.9701
_cell_volume                     1710.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9283
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.291
_exptl_crystal_size_min          0.279
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0563
_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)+(0.1100P)²+1.3100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1778
_reflns_number_gt                1641
_reflns_number_total             1652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00001k2.cif
_cod_data_source_block           5b
_cod_depositor_comments
'Adding full bibliography for 7039100--7039104.cif.'
_cod_original_cell_volume        1710.8(6)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7039103
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Al1 Al 0.08670(4) 0.2500 0.30593(7) 0.0283(3) Uani 1 2 d S
O1 O 0.10737(12) 0.2500 0.44734(19) 0.0498(8) Uani 1 2 d S
N1 N -0.01343(13) 0.2500 0.32189(19) 0.0268(6) Uani 1 2 d S
C1 C -0.04228(15) 0.2500 0.4231(2) 0.0268(7) Uani 1 2 d S
C2 C -0.11473(16) 0.2500 0.4338(3) 0.0355(8) Uani 1 2 d S
H2 H -0.1341 0.2500 0.5035 0.043 Uiso 1 2 calc SR
C3 C -0.15598(16) 0.2500 0.3449(3) 0.0346(8) Uani 1 2 d S
H3 H -0.2032 0.2500 0.3539 0.042 Uiso 1 2 calc SR
C4 C -0.12746(16) 0.2500 0.2383(3) 0.0305(7) Uani 1 2 d S
C5 C -0.16792(17) 0.2500 0.1423(3) 0.0373(8) Uani 1 2 d S
H5 H -0.2154 0.2500 0.1481 0.045 Uiso 1 2 calc SR
C6 C -0.13798(19) 0.2500 0.0412(3) 0.0450(9) Uani 1 2 d S
H6 H -0.1649 0.2500 -0.0217 0.054 Uiso 1 2 calc SR
C7 C -0.0666(2) 0.2500 0.0325(3) 0.0518(10) Uani 1 2 d S
H7 H -0.0464 0.2500 -0.0367 0.062 Uiso 1 2 calc SR
C8 C -0.02613(18) 0.2500 0.1240(3) 0.0443(9) Uani 1 2 d S
H8 H 0.0212 0.2500 0.1163 0.053 Uiso 1 2 calc SR
C9 C -0.05534(16) 0.2500 0.2295(2) 0.0311(7) Uani 1 2 d S
C10 C -0.00275(15) 0.2500 0.5222(2) 0.0309(7) Uani 1 2 d S
H10 H -0.0275 0.2500 0.5874 0.037 Uiso 1 2 calc SR
C11 C 0.06642(16) 0.2500 0.5324(2) 0.0277(7) Uani 1 2 d S
C12 C 0.10138(15) 0.2500 0.6402(2) 0.0280(7) Uani 1 2 d S
C13 C 0.06703(17) 0.2500 0.7400(3) 0.0405(8) Uani 1 2 d S
H13 H 0.0194 0.2500 0.7404 0.049 Uiso 1 2 calc SR
C14 C 0.10172(18) 0.2500 0.8385(3) 0.0472(10) Uani 1 2 d S
H14 H 0.0771 0.2500 0.9039 0.057 Uiso 1 2 calc SR
C15 C 0.17239(18) 0.2500 0.8420(3) 0.0375(8) Uani 1 2 d S
C16 C 0.20705(16) 0.2500 0.7424(3) 0.0389(8) Uani 1 2 d S
H16 H 0.2546 0.2500 0.7424 0.047 Uiso 1 2 calc SR
C17 C 0.17263(17) 0.2500 0.6440(3) 0.0375(8) Uani 1 2 d S
H17 H 0.1974 0.2500 0.5787 0.045 Uiso 1 2 calc SR
C18 C 0.2106(2) 0.2500 0.9490(3) 0.0533(10) Uani 1 2 d S
H18A H 0.2487 0.1662 0.9442 0.080 Uiso 0.50 1 calc PR
H18B H 0.1806 0.2105 1.0069 0.080 Uiso 0.50 1 calc PR
H18C H 0.2269 0.3733 0.9643 0.080 Uiso 0.50 1 calc PR
C19 C 0.12002(13) 0.0207(4) 0.2389(2) 0.0477(7) Uani 1 1 d .
H19A H 0.1691 0.0232 0.2359 0.072 Uiso 1 1 calc R
H19B H 0.1020 0.0099 0.1659 0.072 Uiso 1 1 calc R
H19C H 0.1054 -0.0839 0.2820 0.072 Uiso 1 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 0.0033 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
O1 Al1 C19 109.33(9) . 7_565
O1 Al1 C19 109.33(9) . .
C19 Al1 C19 115.29(16) 7_565 .
O1 Al1 N1 97.53(11) . .
C19 Al1 N1 111.93(9) 7_565 .
C19 Al1 N1 111.93(9) . .
C11 O1 Al1 129.1(2) . .
C1 N1 C9 119.4(2) . .
C1 N1 Al1 120.3(2) . .
C9 N1 Al1 120.39(19) . .
N1 C1 C2 119.9(3) . .
N1 C1 C10 122.8(3) . .
C2 C1 C10 117.4(3) . .
C3 C2 C1 121.4(3) . .
C2 C3 C4 120.1(3) . .
C5 C4 C3 122.7(3) . .
C5 C4 C9 119.7(3) . .
C3 C4 C9 117.6(3) . .
C6 C5 C4 120.5(3) . .
C5 C6 C7 119.8(3) . .
C8 C7 C6 121.0(3) . .
C7 C8 C9 120.7(3) . .
N1 C9 C8 120.0(3) . .
N1 C9 C4 121.7(3) . .
C8 C9 C4 118.3(3) . .
C11 C10 C1 127.9(3) . .
O1 C11 C10 122.4(3) . .
O1 C11 C12 114.8(3) . .
C10 C11 C12 122.8(3) . .
C13 C12 C17 117.0(3) . .
C13 C12 C11 123.6(3) . .
C17 C12 C11 119.4(3) . .
C14 C13 C12 121.6(3) . .
C13 C14 C15 121.2(3) . .
C14 C15 C16 117.5(3) . .
C14 C15 C18 121.6(3) . .
C16 C15 C18 121.0(3) . .
C17 C16 C15 121.5(3) . .
C16 C17 C12 121.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1 1.769(2) .
Al1 C19 1.951(3) 7_565
Al1 C19 1.951(3) .
Al1 N1 1.967(3) .
O1 C11 1.309(4) .
N1 C1 1.355(4) .
N1 C9 1.391(4) .
C1 C2 1.422(4) .
C1 C10 1.433(4) .
C2 C3 1.349(4) .
C3 C4 1.413(4) .
C4 C5 1.411(4) .
C4 C9 1.414(4) .
C5 C6 1.363(5) .
C6 C7 1.399(5) .
C7 C8 1.367(5) .
C8 C9 1.407(4) .
C10 C11 1.358(4) .
C11 C12 1.480(4) .
C12 C13 1.389(4) .
C12 C17 1.393(4) .
C13 C14 1.378(5) .
C14 C15 1.382(5) .
C15 C16 1.389(5) .
C15 C18 1.502(4) .
C16 C17 1.375(4) .
