#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:55:24 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229215 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/62/7046259.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_7046259
loop_
_publ_author_name
'Huang, Yong'
'Kou, Xin'
'Duan, Yu-Lai'
'Ding, Fei-Fei'
'Yin, Yi-Fan'
'Wang, Wei'
'Yang, Ying'
_publ_section_title
;
 Magnesium and zinc complexes bearing NNO-tridentate ketiminate ligands:
 synthesis, structures and catalysis in the ring-opening polymerization of
 lactides.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8121
_journal_page_last               8133
_journal_paper_doi               10.1039/c8dt00888d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C46 H56 N8 O4 Zn2'
_chemical_formula_sum            'C46 H56 N8 O4 Zn2'
_chemical_formula_weight         915.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-16 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                86.719(6)
_cell_angle_beta                 78.539(5)
_cell_angle_gamma                67.563(6)
_cell_formula_units_Z            1
_cell_length_a                   9.2699(5)
_cell_length_b                   11.3956(8)
_cell_length_c                   11.5913(8)
_cell_measurement_reflns_used    4021
_cell_measurement_temperature    173.01(10)
_cell_measurement_theta_max      28.3480
_cell_measurement_theta_min      3.8080
_cell_volume                     1108.97(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173.01(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7617
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         3.588
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0200P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0674
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3871
_reflns_number_total             4350
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00888d2.cif
_cod_data_source_block           hy105
_cod_depositor_comments
'Adding full bibliography for 7046254--7046259.cif.'
_cod_original_cell_volume        1108.97(13)
_cod_database_code               7046259
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.51117(2) 0.43784(2) 0.38572(2) 0.01737(8) Uani 1 1 d . .
O1 O 0.60108(15) 0.53689(12) 0.26159(12) 0.0211(3) Uani 1 1 d . .
O2 O 0.34383(14) 0.55676(12) 0.50638(12) 0.0200(3) Uani 1 1 d . .
N1 N 0.5290(2) 0.70704(16) 0.13529(15) 0.0240(4) Uani 1 1 d . .
N2 N 0.4254(2) 0.75677(16) 0.05751(16) 0.0270(4) Uani 1 1 d . .
N3 N 0.38715(19) 0.40759(15) 0.26492(15) 0.0210(4) Uani 1 1 d . .
N4 N 0.53407(18) 0.24340(15) 0.42854(15) 0.0201(4) Uani 1 1 d . .
C1 C 0.3469(2) 0.6809(2) 0.06231(18) 0.0245(5) Uani 1 1 d . .
C2 C 0.3929(2) 0.58133(19) 0.14415(17) 0.0207(4) Uani 1 1 d . .
C3 C 0.5140(2) 0.60031(18) 0.18952(17) 0.0198(4) Uani 1 1 d . .
C4 C 0.6358(2) 0.76624(19) 0.14521(18) 0.0241(5) Uani 1 1 d . .
C5 C 0.7705(2) 0.7055(2) 0.1929(2) 0.0285(5) Uani 1 1 d . .
H5A H 0.7939 0.6230 0.2198 0.034 Uiso 1 1 calc R U
C6 C 0.8702(3) 0.7684(2) 0.2005(2) 0.0340(5) Uani 1 1 d . .
H6A H 0.9594 0.7284 0.2343 0.041 Uiso 1 1 calc R U
C7 C 0.8387(3) 0.8899(2) 0.1583(2) 0.0369(6) Uani 1 1 d . .
H7A H 0.9070 0.9310 0.1626 0.044 Uiso 1 1 calc R U
C8 C 0.7059(3) 0.9491(2) 0.1101(2) 0.0415(6) Uani 1 1 d . .
H8A H 0.6850 1.0305 0.0808 0.050 Uiso 1 1 calc R U
C9 C 0.6025(3) 0.8891(2) 0.1045(2) 0.0341(5) Uani 1 1 d . .
H9A H 0.5112 0.9309 0.0736 0.041 Uiso 1 1 calc R U
C10 C 0.2326(3) 0.7088(2) -0.0195(2) 0.0310(5) Uani 1 1 d . .
H10A H 0.277(3) 0.651(2) -0.091(2) 0.034(6) Uiso 1 1 d . .
H10B H 0.211(3) 0.790(2) -0.051(2) 0.034(6) Uiso 1 1 d . .
H10C H 0.133(3) 0.702(2) 0.018(2) 0.034(6) Uiso 1 1 d . .
C11 C 0.3423(2) 0.47675(19) 0.17597(18) 0.0210(4) Uani 1 1 d . .
C12 C 0.2395(3) 0.4493(2) 0.1043(2) 0.0290(5) Uani 1 1 d . .
H12A H 0.275(3) 0.352(3) 0.097(2) 0.053(8) Uiso 1 1 d . .
H12B H 0.246(3) 0.486(2) 0.029(2) 0.040(7) Uiso 1 1 d . .
H12C H 0.128(3) 0.480(2) 0.144(2) 0.052(8) Uiso 1 1 d . .
C13 C 0.3460(3) 0.2951(2) 0.2906(2) 0.0274(5) Uani 1 1 d . .
H13A H 0.4082 0.2296 0.2309 0.033 Uiso 1 1 calc R U
H13B H 0.2343 0.3173 0.2895 0.033 Uiso 1 1 calc R U
C14 C 0.3796(2) 0.24566(19) 0.41065(19) 0.0250(5) Uani 1 1 d . .
H14A H 0.2955 0.2992 0.4712 0.030 Uiso 1 1 calc R U
H14B H 0.3797 0.1604 0.4185 0.030 Uiso 1 1 calc R U
C15 C 0.6654(2) 0.1477(2) 0.3504(2) 0.0294(5) Uani 1 1 d . .
H15A H 0.6554 0.1671 0.2700 0.044 Uiso 1 1 calc R U
H15B H 0.7648 0.1480 0.3623 0.044 Uiso 1 1 calc R U
H15C H 0.6619 0.0653 0.3678 0.044 Uiso 1 1 calc R U
C16 C 0.5492(3) 0.2139(2) 0.55166(19) 0.0286(5) Uani 1 1 d . .
H16A H 0.4633 0.2766 0.6027 0.043 Uiso 1 1 calc R U
H16B H 0.5457 0.1315 0.5691 0.043 Uiso 1 1 calc R U
H16C H 0.6486 0.2142 0.5636 0.043 Uiso 1 1 calc R U
C17 C 0.1859(2) 0.5646(2) 0.5401(2) 0.0262(5) Uani 1 1 d . .
H17A H 0.1833 0.4952 0.5920 0.031 Uiso 1 1 calc R U
H17B H 0.1470 0.5554 0.4708 0.031 Uiso 1 1 calc R U
C18 C 0.0778(2) 0.6889(2) 0.6022(2) 0.0246(5) Uani 1 1 d . .
C19 C 0.0033(2) 0.7945(2) 0.5396(2) 0.0344(5) Uani 1 1 d . .
H19A H 0.0198 0.7887 0.4580 0.041 Uiso 1 1 calc R U
C20 C -0.0959(3) 0.9096(2) 0.5972(3) 0.0421(6) Uani 1 1 d . .
H20A H -0.1448 0.9799 0.5540 0.050 Uiso 1 1 calc R U
C21 C -0.1215(3) 0.9190(2) 0.7182(3) 0.0441(7) Uani 1 1 d . .
H21A H -0.1884 0.9955 0.7566 0.053 Uiso 1 1 calc R U
C22 C -0.0476(2) 0.8146(2) 0.7828(2) 0.0360(6) Uani 1 1 d . .
H22A H -0.0644 0.8207 0.8644 0.043 Uiso 1 1 calc R U
C23 C 0.0521(2) 0.7005(2) 0.7241(2) 0.0284(5) Uani 1 1 d . .
H23A H 0.1024 0.6307 0.7673 0.034 Uiso 1 1 calc R U
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'
Zn Zn 0.2839 1.4301 '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
O2 Zn1 O1 109.75(5) . .
O2 Zn1 O2 82.93(5) . 2_666
O1 Zn1 O2 91.57(5) . 2_666
O2 Zn1 N3 104.69(6) . .
O1 Zn1 N3 88.69(6) . .
O2 Zn1 N3 171.80(6) 2_666 .
O2 Zn1 N4 109.53(6) . .
O1 Zn1 N4 140.70(6) . .
O2 Zn1 N4 94.32(6) 2_666 .
N3 Zn1 N4 80.38(6) . .
O2 Zn1 Zn1 41.98(4) . 2_666
O1 Zn1 Zn1 103.98(4) . 2_666
O2 Zn1 Zn1 40.94(4) 2_666 2_666
N3 Zn1 Zn1 146.57(5) . 2_666
N4 Zn1 Zn1 105.76(5) . 2_666
C3 O1 Zn1 117.87(12) . .
C17 O2 Zn1 125.86(12) . .
C17 O2 Zn1 126.88(12) . 2_666
Zn1 O2 Zn1 97.07(5) . 2_666
C3 N1 N2 112.06(16) . .
C3 N1 C4 129.51(18) . .
N2 N1 C4 118.38(16) . .
C1 N2 N1 105.34(17) . .
C11 N3 C13 119.08(17) . .
C11 N3 Zn1 127.78(13) . .
C13 N3 Zn1 113.12(13) . .
C15 N4 C16 109.54(16) . .
C15 N4 C14 110.40(16) . .
C16 N4 C14 109.54(15) . .
C15 N4 Zn1 113.46(12) . .
C16 N4 Zn1 112.40(12) . .
C14 N4 Zn1 101.20(12) . .
N2 C1 C2 112.36(19) . .
N2 C1 C10 116.48(19) . .
C2 C1 C10 131.1(2) . .
C3 C2 C1 104.69(17) . .
C3 C2 C11 123.71(19) . .
C1 C2 C11 131.54(19) . .
O1 C3 N1 122.68(17) . .
O1 C3 C2 131.75(18) . .
N1 C3 C2 105.54(17) . .
C5 C4 C9 119.8(2) . .
C5 C4 N1 122.21(19) . .
C9 C4 N1 118.0(2) . .
C4 C5 C6 119.5(2) . .
C4 C5 H5A 120.2 . .
C6 C5 H5A 120.2 . .
C7 C6 C5 120.8(2) . .
C7 C6 H6A 119.6 . .
C5 C6 H6A 119.6 . .
C8 C7 C6 119.4(2) . .
C8 C7 H7A 120.3 . .
C6 C7 H7A 120.3 . .
C7 C8 C9 120.7(2) . .
C7 C8 H8A 119.6 . .
C9 C8 H8A 119.6 . .
C8 C9 C4 119.7(2) . .
C8 C9 H9A 120.1 . .
C4 C9 H9A 120.1 . .
C1 C10 H10A 112.6(13) . .
C1 C10 H10B 111.3(15) . .
H10A C10 H10B 103.8(19) . .
C1 C10 H10C 112.3(14) . .
H10A C10 H10C 107.7(18) . .
H10B C10 H10C 108.7(19) . .
N3 C11 C2 119.55(18) . .
N3 C11 C12 121.26(19) . .
C2 C11 C12 119.18(19) . .
C11 C12 H12A 108.4(15) . .
C11 C12 H12B 111.9(15) . .
H12A C12 H12B 111(2) . .
C11 C12 H12C 111.9(16) . .
H12A C12 H12C 105(2) . .
H12B C12 H12C 108(2) . .
N3 C13 C14 109.63(17) . .
N3 C13 H13A 109.7 . .
C14 C13 H13A 109.7 . .
N3 C13 H13B 109.7 . .
C14 C13 H13B 109.7 . .
H13A C13 H13B 108.2 . .
N4 C14 C13 111.97(16) . .
N4 C14 H14A 109.2 . .
C13 C14 H14A 109.2 . .
N4 C14 H14B 109.2 . .
C13 C14 H14B 109.2 . .
H14A C14 H14B 107.9 . .
N4 C15 H15A 109.5 . .
N4 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N4 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N4 C16 H16A 109.5 . .
N4 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N4 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O2 C17 C18 112.04(16) . .
O2 C17 H17A 109.2 . .
C18 C17 H17A 109.2 . .
O2 C17 H17B 109.2 . .
C18 C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
C19 C18 C23 118.3(2) . .
C19 C18 C17 121.0(2) . .
C23 C18 C17 120.6(2) . .
C18 C19 C20 120.9(2) . .
C18 C19 H19A 119.5 . .
C20 C19 H19A 119.5 . .
C21 C20 C19 120.0(2) . .
C21 C20 H20A 120.0 . .
C19 C20 H20A 120.0 . .
C20 C21 C22 120.1(2) . .
C20 C21 H21A 119.9 . .
C22 C21 H21A 119.9 . .
C21 C22 C23 119.3(2) . .
C21 C22 H22A 120.3 . .
C23 C22 H22A 120.3 . .
C18 C23 C22 121.3(2) . .
C18 C23 H23A 119.3 . .
C22 C23 H23A 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.9872(13) .
Zn1 O1 2.0235(13) .
Zn1 O2 2.0285(13) 2_666
Zn1 N3 2.0973(17) .
Zn1 N4 2.1813(16) .
Zn1 Zn1 3.0094(5) 2_666
O1 C3 1.275(2) .
O2 C17 1.408(2) .
O2 Zn1 2.0285(13) 2_666
N1 C3 1.379(2) .
N1 N2 1.388(2) .
N1 C4 1.419(2) .
N2 C1 1.318(3) .
N3 C11 1.298(3) .
N3 C13 1.470(2) .
N4 C15 1.467(2) .
N4 C16 1.469(3) .
N4 C14 1.477(2) .
C1 C2 1.427(3) .
C1 C10 1.493(3) .
C2 C3 1.420(3) .
C2 C11 1.443(3) .
C4 C5 1.384(3) .
C4 C9 1.389(3) .
C5 C6 1.386(3) .
C5 H5A 0.9300 .
C6 C7 1.383(3) .
C6 H6A 0.9300 .
C7 C8 1.371(4) .
C7 H7A 0.9300 .
C8 C9 1.386(3) .
C8 H8A 0.9300 .
C9 H9A 0.9300 .
C10 H10A 1.01(2) .
C10 H10B 0.93(2) .
C10 H10C 0.97(2) .
C11 C12 1.505(3) .
C12 H12A 1.04(3) .
C12 H12B 0.95(3) .
C12 H12C 0.98(3) .
C13 C14 1.516(3) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.509(3) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.385(3) .
C18 C23 1.390(3) .
C19 C20 1.395(3) .
C19 H19A 0.9300 .
C20 C21 1.379(4) .
C20 H20A 0.9300 .
C21 C22 1.388(4) .
C21 H21A 0.9300 .
C22 C23 1.393(3) .
C22 H22A 0.9300 .
C23 H23A 0.9300 .
