#------------------------------------------------------------------------------
#$Date: 2016-04-07 09:22:09 +0300 (Thu, 07 Apr 2016) $
#$Revision: 181955 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/48/7224861.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_7224861
loop_
_publ_author_name
'Chuang, Wan-Jung'
'Chen, Hsing-Yin'
'Chen, Wei-Ting'
'Chang, Heng Yi'
'Chiang, Michael, Y.'
'Hsu, Sodio C.N.'
'Chen, Hsuan-Ying'
_publ_section_title
;
 Steric and Chelating Ring Concerns on the L-Lactide Polymerization by
 Asymmetric β-Diketiminato Zinc Complexes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA07453G
_journal_year                    2016
_chemical_formula_moiety         'C23 H31 N3'
_chemical_formula_sum            'C23 H31 N3'
_chemical_formula_weight         349.51
_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
_audit_update_record
;
2015-11-03 deposited with the CCDC.
2016-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                99.922(4)
_cell_angle_beta                 100.271(4)
_cell_angle_gamma                101.376(5)
_cell_formula_units_Z            2
_cell_length_a                   9.3914(8)
_cell_length_b                   10.7363(10)
_cell_length_c                   11.2888(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1072.30(16)
_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    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       '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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7157
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.9949
_exptl_absorpt_correction_T_min  0.9578
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0886
_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)+(0.1049P)²+1.9320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2536
_refine_ls_wR_factor_ref         0.2630
_reflns_number_gt                2958
_reflns_number_total             3667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra07453g2.cif
_cod_data_source_block           L3H
_cod_database_code               7224861
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
C1 C 0.2330(4) 0.1825(4) 0.8837(4) 0.0492(10) Uani 1 1 d .
H1 H 0.2683 0.2007 0.9705 0.059 Uiso 1 1 calc R
C2 C 0.2219(5) 0.0599(4) 0.8185(4) 0.0592(12) Uani 1 1 d .
H2 H 0.2475 -0.0056 0.8593 0.071 Uiso 1 1 calc R
C3 C 0.1726(6) 0.0334(4) 0.6920(4) 0.0680(14) Uani 1 1 d .
H3 H 0.1649 -0.0503 0.6437 0.082 Uiso 1 1 calc R
C4 C 0.1348(5) 0.1312(4) 0.6373(4) 0.0526(11) Uani 1 1 d .
H4 H 0.0994 0.1153 0.5505 0.063 Uiso 1 1 calc R
C5 C 0.1489(4) 0.2516(3) 0.7092(3) 0.0340(8) Uani 1 1 d .
C6 C 0.1143(5) 0.3662(4) 0.6587(3) 0.0436(9) Uani 1 1 d .
H6A H 0.0253 0.3869 0.6856 0.052 Uiso 1 1 calc R
H6B H 0.1986 0.4426 0.6946 0.052 Uiso 1 1 calc R
C7 C -0.1816(4) 0.3323(4) 0.4975(4) 0.0485(10) Uani 1 1 d .
H7A H -0.1554 0.3441 0.5874 0.073 Uiso 1 1 calc R
H7B H -0.2550 0.2496 0.4622 0.073 Uiso 1 1 calc R
H7C H -0.2238 0.4040 0.4760 0.073 Uiso 1 1 calc R
C8 C -0.0442(4) 0.3308(3) 0.4466(3) 0.0332(8) Uani 1 1 d .
C9 C -0.0544(4) 0.3152(3) 0.3224(3) 0.0330(7) Uani 1 1 d .
H9 H -0.1497 0.3092 0.2730 0.040 Uiso 1 1 calc R
C10 C 0.0637(4) 0.3069(3) 0.2591(3) 0.0307(7) Uani 1 1 d .
C11 C 0.0224(4) 0.2840(5) 0.1198(3) 0.0522(10) Uani 1 1 d .
H11A H 0.1114 0.2804 0.0865 0.078 Uiso 1 1 calc R
H11B H -0.0189 0.3553 0.0959 0.078 Uiso 1 1 calc R
H11C H -0.0520 0.2015 0.0868 0.078 Uiso 1 1 calc R
C12 C 0.3139(3) 0.3027(3) 0.2555(3) 0.0301(7) Uani 1 1 d .
C13 C 0.3542(4) 0.1826(3) 0.2368(3) 0.0355(8) Uani 1 1 d .
C14 C 0.2672(5) 0.0660(4) 0.2754(4) 0.0458(9) Uani 1 1 d .
H14 H 0.1858 0.0942 0.3114 0.055 Uiso 1 1 calc R
C15 C 0.1954(6) -0.0471(5) 0.1664(5) 0.0797(16) Uani 1 1 d .
H15A H 0.1402 -0.1194 0.1949 0.119 Uiso 1 1 calc R
H15B H 0.2728 -0.0756 0.1283 0.119 Uiso 1 1 calc R
H15C H 0.1269 -0.0194 0.1057 0.119 Uiso 1 1 calc R
C16 C 0.3662(7) 0.0230(6) 0.3741(5) 0.093(2) Uani 1 1 d .
H16A H 0.3078 -0.0508 0.3984 0.140 Uiso 1 1 calc R
H16B H 0.4063 0.0951 0.4460 0.140 Uiso 1 1 calc R
H16C H 0.4484 -0.0033 0.3417 0.140 Uiso 1 1 calc R
C17 C 0.4720(4) 0.1704(4) 0.1800(3) 0.0443(9) Uani 1 1 d .
H17 H 0.4993 0.0894 0.1665 0.053 Uiso 1 1 calc R
C18 C 0.5501(4) 0.2751(4) 0.1427(3) 0.0453(9) Uani 1 1 d .
H18 H 0.6301 0.2656 0.1036 0.054 Uiso 1 1 calc R
C19 C 0.5114(4) 0.3924(4) 0.1626(3) 0.0423(9) Uani 1 1 d .
H19 H 0.5660 0.4636 0.1372 0.051 Uiso 1 1 calc R
C20 C 0.3945(4) 0.4101(3) 0.2187(3) 0.0363(8) Uani 1 1 d .
C21 C 0.3563(5) 0.5417(4) 0.2418(4) 0.0476(10) Uani 1 1 d .
H21 H 0.2563 0.5286 0.2631 0.057 Uiso 1 1 calc R
C22 C 0.4690(6) 0.6338(5) 0.3529(5) 0.0785(17) Uani 1 1 d .
H22A H 0.4431 0.7183 0.3673 0.118 Uiso 1 1 calc R
H22B H 0.5691 0.6452 0.3362 0.118 Uiso 1 1 calc R
H22C H 0.4667 0.5965 0.4261 0.118 Uiso 1 1 calc R
C23 C 0.3462(8) 0.6011(6) 0.1282(6) 0.0897(19) Uani 1 1 d .
H23A H 0.3209 0.6855 0.1472 0.134 Uiso 1 1 calc R
H23B H 0.2690 0.5428 0.0604 0.134 Uiso 1 1 calc R
H23C H 0.4423 0.6131 0.1039 0.134 Uiso 1 1 calc R
N1 N 0.1970(3) 0.2782(3) 0.8321(3) 0.0429(8) Uani 1 1 d .
N2 N 0.0871(3) 0.3452(3) 0.5254(3) 0.0393(7) Uani 1 1 d .
H2A H 0.1646 0.3414 0.4923 0.047 Uiso 1 1 calc R
N3 N 0.1991(3) 0.3173(3) 0.3194(2) 0.0306(6) 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N1 C1 C2 123.7(4)
N1 C1 H1 118.1
C2 C1 H1 118.1
C1 C2 C3 118.4(4)
C1 C2 H2 120.8
C3 C2 H2 120.8
C4 C3 C2 118.6(4)
C4 C3 H3 120.7
C2 C3 H3 120.7
C5 C4 C3 119.4(4)
C5 C4 H4 120.3
C3 C4 H4 120.3
N1 C5 C4 122.5(3)
N1 C5 C6 113.8(3)
C4 C5 C6 123.7(3)
N2 C6 C5 114.1(3)
N2 C6 H6A 108.7
C5 C6 H6A 108.7
N2 C6 H6B 108.7
C5 C6 H6B 108.7
H6A C6 H6B 107.6
C8 C7 H7A 109.5
C8 C7 H7B 109.5
H7A C7 H7B 109.5
C8 C7 H7C 109.5
H7A C7 H7C 109.5
H7B C7 H7C 109.5
N2 C8 C9 121.4(3)
N2 C8 C7 118.9(3)
C9 C8 C7 119.7(3)
C8 C9 C10 126.7(3)
C8 C9 H9 116.7
C10 C9 H9 116.7
N3 C10 C9 121.1(3)
N3 C10 C11 122.4(3)
C9 C10 C11 116.6(3)
C10 C11 H11A 109.5
C10 C11 H11B 109.5
H11A C11 H11B 109.5
C10 C11 H11C 109.5
H11A C11 H11C 109.5
H11B C11 H11C 109.5
C13 C12 C20 120.1(3)
C13 C12 N3 119.2(3)
C20 C12 N3 120.5(3)
C17 C13 C12 119.2(3)
C17 C13 C14 120.4(3)
C12 C13 C14 120.4(3)
C16 C14 C15 110.3(4)
C16 C14 C13 110.9(4)
C15 C14 C13 112.1(3)
C16 C14 H14 107.8
C15 C14 H14 107.8
C13 C14 H14 107.8
C14 C15 H15A 109.5
C14 C15 H15B 109.5
H15A C15 H15B 109.5
C14 C15 H15C 109.5
H15A C15 H15C 109.5
H15B C15 H15C 109.5
C14 C16 H16A 109.5
C14 C16 H16B 109.5
H16A C16 H16B 109.5
C14 C16 H16C 109.5
H16A C16 H16C 109.5
H16B C16 H16C 109.5
C18 C17 C13 120.8(4)
C18 C17 H17 119.6
C13 C17 H17 119.6
C19 C18 C17 119.7(3)
C19 C18 H18 120.1
C17 C18 H18 120.1
C18 C19 C20 121.9(3)
C18 C19 H19 119.0
C20 C19 H19 119.0
C19 C20 C12 118.3(3)
C19 C20 C21 120.7(3)
C12 C20 C21 121.0(3)
C20 C21 C23 112.3(3)
C20 C21 C22 110.1(4)
C23 C21 C22 111.3(4)
C20 C21 H21 107.6
C23 C21 H21 107.6
C22 C21 H21 107.6
C21 C22 H22A 109.5
C21 C22 H22B 109.5
H22A C22 H22B 109.5
C21 C22 H22C 109.5
H22A C22 H22C 109.5
H22B C22 H22C 109.5
C21 C23 H23A 109.5
C21 C23 H23B 109.5
H23A C23 H23B 109.5
C21 C23 H23C 109.5
H23A C23 H23C 109.5
H23B C23 H23C 109.5
C1 N1 C5 117.4(3)
C8 N2 C6 127.0(3)
C8 N2 H2A 116.5
C6 N2 H2A 116.5
C10 N3 C12 120.7(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N1 1.335(5)
C1 C2 1.368(6)
C1 H1 0.9500
C2 C3 1.381(6)
C2 H2 0.9500
C3 C4 1.379(6)
C3 H3 0.9500
C4 C5 1.371(5)
C4 H4 0.9500
C5 N1 1.341(4)
C5 C6 1.510(5)
C6 N2 1.451(4)
C6 H6A 0.9900
C6 H6B 0.9900
C7 C8 1.505(5)
C7 H7A 0.9800
C7 H7B 0.9800
C7 H7C 0.9800
C8 N2 1.350(4)
C8 C9 1.367(5)
C9 C10 1.431(5)
C9 H9 0.9500
C10 N3 1.305(4)
C10 C11 1.515(4)
C11 H11A 0.9800
C11 H11B 0.9800
C11 H11C 0.9800
C12 C13 1.406(5)
C12 C20 1.417(5)
C12 N3 1.418(4)
C13 C17 1.390(5)
C13 C14 1.529(5)
C14 C16 1.516(6)
C14 C15 1.520(6)
C14 H14 1.0000
C15 H15A 0.9800
C15 H15B 0.9800
C15 H15C 0.9800
C16 H16A 0.9800
C16 H16B 0.9800
C16 H16C 0.9800
C17 C18 1.388(6)
C17 H17 0.9500
C18 C19 1.371(5)
C18 H18 0.9500
C19 C20 1.390(5)
C19 H19 0.9500
C20 C21 1.516(5)
C21 C23 1.524(6)
C21 C22 1.535(6)
C21 H21 1.0000
C22 H22A 0.9800
C22 H22B 0.9800
C22 H22C 0.9800
C23 H23A 0.9800
C23 H23B 0.9800
C23 H23C 0.9800
N2 H2A 0.8800
