#------------------------------------------------------------------------------
#$Date: 2025-08-21 23:04:39 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301851 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/46/7054613.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_7054613
loop_
_publ_author_name
'Forder, Thomas R.'
'Jones, Matthew D.'
_publ_section_title
;
 Synthesis and characterisation of aluminium(iii) imine bis(phenolate)
 complexes with application for the polymerisation of rac-LA
;
_journal_issue                   3
_journal_name_full               'New J. Chem.'
_journal_page_first              1974
_journal_paper_doi               10.1039/C4NJ02228A
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C14 H13 N O2'
_chemical_formula_weight         227.25
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-03 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.915(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.3830(16)
_cell_length_b                   5.7810(5)
_cell_length_c                   17.8440(16)
_cell_measurement_reflns_used    7670
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      3.51
_cell_volume                     2274.5(3)
_computing_cell_refinement       'HKL Scalepack (Otwinski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo & Scalepack (Otwinski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. ,
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
 (1999) J. Appl. Cryst. 32, 115-119.
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'nonius kappa ccd'
_diffrn_measurement_method       ccd
_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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11736
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.129
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0425P)²+1.1002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                1657
_reflns_number_total             2008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj02228a2.cif
_cod_data_source_block           1H2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7054610--7054616.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7054613
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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
O1 O 0.71060(4) -0.10129(16) 0.59858(5) 0.0322(3) Uani 1 1 d .
N1 N 0.78687(5) 0.2365(2) 0.60631(6) 0.0271(3) Uani 1 1 d .
C1 C 0.68246(6) 0.0126(2) 0.64483(7) 0.0267(3) Uani 1 1 d .
O2 O 0.81908(4) -0.05007(17) 0.48999(5) 0.0323(3) Uani 1 1 d .
C2 C 0.62910(6) -0.0728(3) 0.66787(8) 0.0320(3) Uani 1 1 d .
H2 H 0.6130 -0.2175 0.6489 0.038 Uiso 1 1 calc R
C3 C 0.60028(6) 0.0494(3) 0.71696(8) 0.0348(4) Uani 1 1 d .
H3 H 0.5642 -0.0116 0.7305 0.042 Uiso 1 1 calc R
C4 C 0.62251(7) 0.2618(3) 0.74776(8) 0.0354(4) Uani 1 1 d .
H4 H 0.6025 0.3424 0.7827 0.043 Uiso 1 1 calc R
C5 C 0.67384(6) 0.3508(2) 0.72627(8) 0.0316(3) Uani 1 1 d .
H5 H 0.6891 0.4954 0.7464 0.038 Uiso 1 1 calc R
C6 C 0.70437(6) 0.2324(2) 0.67504(7) 0.0263(3) Uani 1 1 d .
C7 C 0.75615(6) 0.3363(2) 0.65215(8) 0.0274(3) Uani 1 1 d .
C8 C 0.83871(6) 0.3395(2) 0.57778(8) 0.0298(3) Uani 1 1 d .
H8A H 0.8548 0.4713 0.6106 0.036 Uiso 1 1 calc R
H8B H 0.8252 0.3991 0.5256 0.036 Uiso 1 1 calc R
C9 C 0.88816(6) 0.1628(2) 0.57708(7) 0.0277(3) Uani 1 1 d .
C10 C 0.94534(6) 0.1871(3) 0.62111(8) 0.0336(3) Uani 1 1 d .
H10 H 0.9542 0.3206 0.6520 0.040 Uiso 1 1 calc R
C11 C 0.98972(6) 0.0203(3) 0.62076(9) 0.0383(4) Uani 1 1 d .
H11 H 1.0285 0.0387 0.6516 0.046 Uiso 1 1 calc R
C12 C 0.97709(6) -0.1733(3) 0.57517(9) 0.0372(4) Uani 1 1 d .
H12 H 1.0074 -0.2882 0.5747 0.045 Uiso 1 1 calc R
C13 C 0.92044(6) -0.2006(2) 0.53006(8) 0.0316(3) Uani 1 1 d .
H13 H 0.9122 -0.3332 0.4985 0.038 Uiso 1 1 calc R
C14 C 0.87592(6) -0.0343(2) 0.53112(7) 0.0275(3) Uani 1 1 d .
H7 H 0.7694(6) 0.490(3) 0.6713(8) 0.030(4) Uiso 1 1 d .
H1' H 0.7719(8) 0.090(3) 0.5872(10) 0.050(5) Uiso 1 1 d .
H2' H 0.8142(8) -0.183(3) 0.4581(11) 0.057(5) 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'
O O 0.0106 0.0060 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C7 N1 C8 125.18(12)
C7 N1 H1' 115.6(10)
C8 N1 H1' 119.0(10)
O1 C1 C2 122.17(12)
O1 C1 C6 121.06(12)
C2 C1 C6 116.77(12)
C14 O2 H2' 112.2(11)
C3 C2 C1 121.26(13)
C3 C2 H2 119.4
C1 C2 H2 119.4
C2 C3 C4 121.88(13)
C2 C3 H3 119.1
C4 C3 H3 119.1
C5 C4 C3 118.47(13)
C5 C4 H4 120.8
C3 C4 H4 120.8
C4 C5 C6 121.47(13)
C4 C5 H5 119.3
C6 C5 H5 119.3
C5 C6 C7 119.34(12)
C5 C6 C1 120.12(12)
C7 C6 C1 120.52(12)
N1 C7 C6 122.74(13)
N1 C7 H7 117.7(8)
C6 C7 H7 119.6(8)
N1 C8 C9 110.63(11)
N1 C8 H8A 109.5
C9 C8 H8A 109.5
N1 C8 H8B 109.5
C9 C8 H8B 109.5
H8A C8 H8B 108.1
C10 C9 C14 118.77(13)
C10 C9 C8 122.20(13)
C14 C9 C8 119.03(12)
C11 C10 C9 121.25(14)
C11 C10 H10 119.4
C9 C10 H10 119.4
C12 C11 C10 119.44(13)
C12 C11 H11 120.3
C10 C11 H11 120.3
C11 C12 C13 120.42(14)
C11 C12 H12 119.8
C13 C12 H12 119.8
C14 C13 C12 119.96(14)
C14 C13 H13 120.0
C12 C13 H13 120.0
O2 C14 C13 123.67(12)
O2 C14 C9 116.17(12)
C13 C14 C9 120.15(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C1 1.3001(16)
N1 C7 1.2915(18)
N1 C8 1.4710(16)
N1 H1' 0.955(19)
C1 C2 1.4172(19)
C1 C6 1.4334(19)
O2 C14 1.3580(16)
O2 H2' 0.95(2)
C2 C3 1.370(2)
C2 H2 0.9500
C3 C4 1.401(2)
C3 H3 0.9500
C4 C5 1.372(2)
C4 H4 0.9500
C5 C6 1.4091(19)
C5 H5 0.9500
C6 C7 1.4262(19)
C7 H7 0.978(15)
C8 C9 1.5082(19)
C8 H8A 0.9900
C8 H8B 0.9900
C9 C10 1.3888(19)
C9 C14 1.4028(19)
C10 C11 1.385(2)
C10 H10 0.9500
C11 C12 1.384(2)
C11 H11 0.9500
C12 C13 1.389(2)
C12 H12 0.9500
C13 C14 1.3873(19)
C13 H13 0.9500
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2' O1 0.95(2) 1.64(2) 2.5768(13) 167.1(17) 7_646
N1 H1' O1 0.955(19) 1.800(18) 2.5818(14) 137.0(15) .
N1 H1' O2 0.955(19) 2.324(17) 2.8439(15) 113.6(13) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 348560
