#------------------------------------------------------------------------------
#$Date: 2023-10-13 04:40:21 +0300 (Fri, 13 Oct 2023) $
#$Revision: 286954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/75/7247502.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_7247502
loop_
_publ_author_name
'Glöckler, Eduard'
'Kapp, Leon'
'Wölper, Christoph'
'Schumacher, Marcel'
'Gröschel, André H.'
'Schulz, Stephan'
_publ_section_title
;
 Homoleptic and heteroleptic ketodiiminate zinc complexes for the ROP of
 cyclic l-lactide
;
_journal_issue                   43
_journal_name_full               'RSC Advances'
_journal_page_first              29879
_journal_page_last               29885
_journal_paper_doi               10.1039/D3RA06529D
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C27 H42 N4 O Zn2'
_chemical_formula_weight         569.38
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-06-12 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                98.388(4)
_cell_angle_beta                 95.725(4)
_cell_angle_gamma                106.622(4)
_cell_formula_units_Z            2
_cell_length_a                   7.9884(6)
_cell_length_b                   8.0941(7)
_cell_length_c                   22.3164(18)
_cell_measurement_reflns_used    9804
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.24
_cell_measurement_theta_min      2.66
_cell_volume                     1352.55(19)
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            92625
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.268
_diffrn_reflns_theta_min         2.664
_exptl_absorpt_coefficient_mu    1.799
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       tablet
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         10387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0322P)²+0.5120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0679
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8666
_reflns_number_total             10387
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra06529d2.cif
_cod_data_source_block           eg_bangam
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        1352.54(19)
_cod_database_code               7247502
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_min   0.657
_shelx_estimated_absorpt_t_max   0.915
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.67166(2) 0.42020(2) 0.82461(2) 0.01123(3) Uani 1 1 d . . . . .
Zn2 Zn 0.50235(2) 0.31990(2) 0.66751(2) 0.01247(4) Uani 1 1 d . . . . .
O1 O 0.48356(11) 0.27287(11) 0.75418(4) 0.01236(15) Uani 1 1 d . . . . .
N1 N 0.57054(14) 0.32373(14) 0.89222(5) 0.01456(19) Uani 1 1 d . . . . .
N2 N 0.29279(14) 0.13465(15) 0.62519(5) 0.0169(2) Uani 1 1 d . . . . .
N3 N 0.88338(14) 0.31062(14) 0.83507(5) 0.01406(18) Uani 1 1 d . . . . .
N4 N 0.38982(14) 0.52344(15) 0.64929(5) 0.0160(2) Uani 1 1 d . . . . .
C1 C 0.42526(16) 0.18880(16) 0.88261(6) 0.0144(2) Uani 1 1 d . . . . .
C2 C 0.32548(16) 0.10943(16) 0.82473(6) 0.0149(2) Uani 1 1 d . . . . .
H2 H 0.221175 0.017860 0.826060 0.018 Uiso 1 1 calc R U . . .
C3 C 0.35026(15) 0.13948(15) 0.76480(5) 0.0120(2) Uani 1 1 d . . . . .
C4 C 0.22440(16) 0.02187(16) 0.71673(6) 0.0150(2) Uani 1 1 d . . . . .
H4 H 0.146334 -0.074364 0.729664 0.018 Uiso 1 1 calc R U . . .
C5 C 0.19319(16) 0.02057(16) 0.65360(6) 0.0144(2) Uani 1 1 d . . . . .
C6 C 0.35550(19) 0.1100(2) 0.93621(6) 0.0222(3) Uani 1 1 d . . . . .
H6A H 0.241271 0.019884 0.921826 0.033 Uiso 1 1 calc R U . . .
H6B H 0.340667 0.202242 0.967000 0.033 Uiso 1 1 calc R U . . .
H6C H 0.439482 0.057070 0.954446 0.033 Uiso 1 1 calc R U . . .
C7 C 0.03307(18) -0.12292(18) 0.61813(7) 0.0206(3) Uani 1 1 d . . . . .
H7A H -0.053086 -0.070298 0.601213 0.031 Uiso 1 1 calc R U . . .
H7B H -0.020578 -0.200197 0.645564 0.031 Uiso 1 1 calc R U . . .
H7C H 0.069209 -0.191146 0.584653 0.031 Uiso 1 1 calc R U . . .
C8 C 0.69026(18) 0.37431(17) 0.95048(6) 0.0171(2) Uani 1 1 d . . . . .
H8A H 0.623550 0.336061 0.983678 0.020 Uiso 1 1 calc R U . . .
H8AB H 0.741616 0.503533 0.960346 0.020 Uiso 1 1 calc R U . . .
C9 C 0.83866(18) 0.28989(17) 0.94641(6) 0.0180(2) Uani 1 1 d . . . . .
H9A H 0.909143 0.314666 0.987589 0.022 Uiso 1 1 calc R U . . .
H9AB H 0.784662 0.161187 0.934887 0.022 Uiso 1 1 calc R U . . .
C10 C 0.96375(17) 0.35080(18) 0.90094(6) 0.0178(2) Uani 1 1 d . . . . .
H10A H 1.018517 0.479322 0.912881 0.021 Uiso 1 1 calc R U . . .
H10B H 1.059715 0.296431 0.904951 0.021 Uiso 1 1 calc R U . . .
C11 C 1.02523(17) 0.38006(18) 0.79933(6) 0.0188(2) Uani 1 1 d . . . . .
H11A H 0.976876 0.352864 0.755678 0.028 Uiso 1 1 calc R U . . .
H11B H 1.118988 0.325920 0.806103 0.028 Uiso 1 1 calc R U . . .
H11C H 1.073919 0.507468 0.812506 0.028 Uiso 1 1 calc R U . . .
C12 C 0.8092(2) 0.11823(17) 0.81383(6) 0.0196(2) Uani 1 1 d . . . . .
H12A H 0.763159 0.093462 0.770011 0.029 Uiso 1 1 calc R U . . .
H12B H 0.713279 0.071019 0.836679 0.029 Uiso 1 1 calc R U . . .
H12C H 0.902110 0.063143 0.820759 0.029 Uiso 1 1 calc R U . . .
C13 C 0.23881(18) 0.1474(2) 0.56188(6) 0.0218(3) Uani 1 1 d . . . . .
H13A H 0.142776 0.039872 0.542016 0.026 Uiso 1 1 calc R U . . .
H13B H 0.339976 0.156557 0.538937 0.026 Uiso 1 1 calc R U . . .
C14 C 0.17485(18) 0.3071(2) 0.55955(6) 0.0239(3) Uani 1 1 d . . . . .
H14A H 0.126473 0.303428 0.516594 0.029 Uiso 1 1 calc R U . . .
H14B H 0.076776 0.298094 0.583966 0.029 Uiso 1 1 calc R U . . .
C15 C 0.31415(18) 0.4843(2) 0.58293(6) 0.0218(3) Uani 1 1 d . . . . .
H15A H 0.412504 0.492255 0.558690 0.026 Uiso 1 1 calc R U . . .
H15B H 0.261415 0.577018 0.574709 0.026 Uiso 1 1 calc R U . . .
C16 C 0.51608(19) 0.70249(18) 0.66262(7) 0.0216(3) Uani 1 1 d . . . . .
H16A H 0.611343 0.707494 0.637805 0.032 Uiso 1 1 calc R U . . .
H16B H 0.566000 0.732536 0.706157 0.032 Uiso 1 1 calc R U . . .
H16C H 0.454632 0.786158 0.652742 0.032 Uiso 1 1 calc R U . . .
C17 C 0.24738(18) 0.5179(2) 0.68705(7) 0.0222(3) Uani 1 1 d . . . . .
H17A H 0.184017 0.599202 0.676181 0.033 Uiso 1 1 calc R U . . .
H17B H 0.298558 0.552264 0.730464 0.033 Uiso 1 1 calc R U . . .
H17C H 0.165029 0.398651 0.679574 0.033 Uiso 1 1 calc R U . . .
C18 C 0.76120(18) 0.68315(16) 0.81467(6) 0.0174(2) Uani 1 1 d . . . . .
H18 H 0.786191 0.709964 0.773523 0.021 Uiso 1 1 calc R U . . .
C19 C 0.90129(18) 0.75216(16) 0.86605(7) 0.0191(2) Uani 1 1 d . . . . .
H19 H 1.021235 0.756686 0.865404 0.023 Uiso 1 1 calc R U . . .
C20 C 0.8322(2) 0.81056(17) 0.91634(6) 0.0205(3) Uani 1 1 d . . . . .
H20 H 0.896103 0.859788 0.956255 0.025 Uiso 1 1 calc R U . . .
C21 C 0.6499(2) 0.78482(17) 0.89847(6) 0.0207(3) Uani 1 1 d . . . . .
H21 H 0.570890 0.812470 0.924532 0.025 Uiso 1 1 calc R U . . .
C22 C 0.60631(19) 0.71289(17) 0.83688(6) 0.0191(2) Uani 1 1 d . . . . .
H22 H 0.493521 0.687206 0.813071 0.023 Uiso 1 1 calc R U . . .
C23 C 0.75995(16) 0.37204(17) 0.64514(6) 0.0163(2) Uani 1 1 d . . . . .
H23 H 0.858942 0.459775 0.674565 0.020 Uiso 1 1 calc R U . . .
C24 C 0.73313(17) 0.39900(18) 0.58282(6) 0.0181(2) Uani 1 1 d . . . . .
H24 H 0.741031 0.508359 0.570672 0.022 Uiso 1 1 calc R U . . .
C25 C 0.69415(18) 0.23992(19) 0.54380(6) 0.0193(2) Uani 1 1 d . . . . .
H25 H 0.667763 0.221083 0.500426 0.023 Uiso 1 1 calc R U . . .
C26 C 0.70000(18) 0.10934(18) 0.57915(6) 0.0192(2) Uani 1 1 d . . . . .
H26 H 0.676503 -0.011940 0.563479 0.023 Uiso 1 1 calc R U . . .
C27 C 0.74563(17) 0.18779(18) 0.64030(6) 0.0181(2) Uani 1 1 d . . . . .
H27 H 0.764401 0.130628 0.673488 0.022 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
_geom_angle_publ_flag
N1 Zn1 O1 99.59(4) . . ?
N1 Zn1 C18 128.71(5) . . ?
O1 Zn1 C18 111.80(4) . . ?
N1 Zn1 N3 92.25(4) . . ?
O1 Zn1 N3 110.57(4) . . ?
C18 Zn1 N3 111.80(5) . . ?
N1 Zn1 C22 101.35(5) . . ?
O1 Zn1 C22 102.07(4) . . ?
C18 Zn1 C22 34.55(5) . . ?
N3 Zn1 C22 141.90(4) . . ?
N2 Zn2 O1 98.30(4) . . ?
N2 Zn2 C23 126.99(5) . . ?
O1 Zn2 C23 114.01(4) . . ?
N2 Zn2 N4 92.63(5) . . ?
O1 Zn2 N4 111.71(4) . . ?
C23 Zn2 N4 111.01(5) . . ?
N2 Zn2 C27 101.07(5) . . ?
O1 Zn2 C27 101.19(4) . . ?
C23 Zn2 C27 34.58(5) . . ?
N4 Zn2 C27 142.03(4) . . ?
C3 O1 Zn1 119.56(7) . . ?
C3 O1 Zn2 120.46(7) . . ?
Zn1 O1 Zn2 119.94(4) . . ?
C1 N1 C8 121.50(11) . . ?
C1 N1 Zn1 121.24(9) . . ?
C8 N1 Zn1 114.90(8) . . ?
C5 N2 C13 122.04(11) . . ?
C5 N2 Zn2 122.49(9) . . ?
C13 N2 Zn2 114.84(9) . . ?
C11 N3 C12 108.75(10) . . ?
C11 N3 C10 107.63(10) . . ?
C12 N3 C10 110.30(10) . . ?
C11 N3 Zn1 113.06(8) . . ?
C12 N3 Zn1 107.61(8) . . ?
C10 N3 Zn1 109.49(8) . . ?
C17 N4 C16 108.83(11) . . ?
C17 N4 C15 109.73(10) . . ?
C16 N4 C15 107.76(11) . . ?
C17 N4 Zn2 107.45(8) . . ?
C16 N4 Zn2 114.83(8) . . ?
C15 N4 Zn2 108.19(8) . . ?
N1 C1 C2 124.43(11) . . ?
N1 C1 C6 119.90(11) . . ?
C2 C1 C6 115.68(11) . . ?
C1 C2 C3 132.48(12) . . ?
O1 C3 C2 122.26(11) . . ?
O1 C3 C4 122.13(11) . . ?
C2 C3 C4 115.60(11) . . ?
C5 C4 C3 132.19(12) . . ?
N2 C5 C4 124.11(11) . . ?
N2 C5 C7 120.23(12) . . ?
C4 C5 C7 115.66(12) . . ?
N1 C8 C9 110.18(10) . . ?
C10 C9 C8 115.34(11) . . ?
N3 C10 C9 116.31(11) . . ?
N2 C13 C14 110.87(11) . . ?
C15 C14 C13 115.52(11) . . ?
N4 C15 C14 116.66(11) . . ?
C19 C18 C22 105.45(11) . . ?
C19 C18 Zn1 100.38(8) . . ?
C22 C18 Zn1 90.24(8) . . ?
C20 C19 C18 108.67(12) . . ?
C19 C20 C21 108.62(12) . . ?
C22 C21 C20 108.59(12) . . ?
C21 C22 C18 108.55(12) . . ?
C21 C22 Zn1 106.32(9) . . ?
C18 C22 Zn1 55.22(7) . . ?
C24 C23 C27 105.31(11) . . ?
C24 C23 Zn2 101.76(8) . . ?
C27 C23 Zn2 89.91(8) . . ?
C25 C24 C23 108.81(12) . . ?
C24 C25 C26 108.66(12) . . ?
C27 C26 C25 108.65(12) . . ?
C26 C27 C23 108.40(12) . . ?
C26 C27 Zn2 106.68(9) . . ?
C23 C27 Zn2 55.50(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 1.9402(11) . ?
Zn1 O1 2.0266(9) . ?
Zn1 C18 2.0950(13) . ?
Zn1 N3 2.1311(11) . ?
Zn1 C22 2.5508(13) . ?
Zn2 N2 1.9437(11) . ?
Zn2 O1 2.0367(9) . ?
Zn2 C23 2.1051(12) . ?
Zn2 N4 2.1582(11) . ?
Zn2 C27 2.5542(13) . ?
O1 C3 1.3502(14) . ?
N1 C1 1.3200(16) . ?
N1 C8 1.4647(16) . ?
N2 C5 1.3187(17) . ?
N2 C13 1.4627(17) . ?
N3 C11 1.4774(17) . ?
N3 C12 1.4838(17) . ?
N3 C10 1.4939(16) . ?
N4 C17 1.4766(17) . ?
N4 C16 1.4779(18) . ?
N4 C15 1.4945(17) . ?
C1 C2 1.4056(18) . ?
C1 C6 1.5167(18) . ?
C2 C3 1.4168(17) . ?
C3 C4 1.4168(17) . ?
C4 C5 1.4039(18) . ?
C5 C7 1.5137(17) . ?
C8 C9 1.5321(19) . ?
C9 C10 1.5289(19) . ?
C13 C14 1.526(2) . ?
C14 C15 1.523(2) . ?
C18 C19 1.4417(19) . ?
C18 C22 1.447(2) . ?
C19 C20 1.381(2) . ?
C20 C21 1.418(2) . ?
C21 C22 1.3798(19) . ?
C23 C24 1.4434(18) . ?
C23 C27 1.4498(19) . ?
C24 C25 1.379(2) . ?
C25 C26 1.416(2) . ?
C26 C27 1.3834(19) . ?
