#------------------------------------------------------------------------------
#$Date: 2024-05-05 06:02:13 +0300 (Sun, 05 May 2024) $
#$Revision: 291640 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/56/7715659.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_7715659
loop_
_publ_author_name
'Chang, Chen-Chieh'
'Chen, Ming-Tsz'
'Huang, Tzu-Lun'
'Chen, Chi-Tien'
_publ_section_title
;
 Tunable zinc benzamidinate complexes: coordination modes and catalytic
 activity in the ring-opening polymerization of L-lactide.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7229
_journal_page_last               7238
_journal_paper_doi               10.1039/d4dt00188e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C38 H50 N6 Zn2'
_chemical_formula_sum            'C38 H50 N6 Zn2'
_chemical_formula_weight         721.58
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-03 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.548(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4604(2)
_cell_length_b                   9.6640(2)
_cell_length_c                   22.0213(5)
_cell_measurement_reflns_used    9610
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0926
_cell_measurement_theta_min      2.8004
_cell_volume                     1780.49(7)
_computing_cell_refinement
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_collection
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_reduction
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13549
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_T_max  0.7695
_exptl_absorpt_correction_T_min  0.6819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpied
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0330
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1242
_reflns_number_gt                3623
_reflns_number_total             4231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt00188e2.cif
_cod_data_source_block           ctc342
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi-scan ' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7715657--7715661.cif.
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7715659
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.48122(4) 1.10652(3) -0.061326(13) 0.01262(12) Uani 0.88 1 d P . .
Zn' Zn 0.4924(13) 1.1163(11) -0.0555(7) 0.181(8) Uani 0.12 1 d P . .
N1 N 0.6043(2) 1.08425(18) 0.09058(8) 0.0192(4) Uani 1 1 d . . .
N2 N 0.6927(2) 1.11060(18) -0.00220(9) 0.0222(4) Uani 1 1 d . . .
N3 N 0.6403(2) 1.1742(2) -0.13137(8) 0.0229(4) Uani 1 1 d . . .
C1 C 0.7051(2) 1.1389(2) 0.05668(10) 0.0189(4) Uani 1 1 d . . .
C2 C 0.6057(2) 1.1313(2) 0.15199(10) 0.0196(4) Uani 1 1 d . . .
C3 C 0.6705(3) 1.0472(3) 0.20077(10) 0.0247(5) Uani 1 1 d . . .
H3A H 0.7182 0.9615 0.1926 0.030 Uiso 1 1 calc R . .
C4 C 0.6663(3) 1.0867(3) 0.26111(11) 0.0289(5) Uani 1 1 d . . .
H4A H 0.7109 1.0281 0.2939 0.035 Uiso 1 1 calc R . .
C5 C 0.5973(3) 1.2111(3) 0.27363(11) 0.0311(6) Uani 1 1 d . . .
H5A H 0.5934 1.2379 0.3149 0.037 Uiso 1 1 calc R . .
C6 C 0.5336(3) 1.2968(3) 0.22513(11) 0.0287(5) Uani 1 1 d . . .
H6A H 0.4868 1.3829 0.2334 0.034 Uiso 1 1 calc R . .
C7 C 0.5380(2) 1.2570(2) 0.16462(10) 0.0232(5) Uani 1 1 d . . .
H7A H 0.4945 1.3161 0.1319 0.028 Uiso 1 1 calc R . .
C8 C 0.8369(2) 1.2327(2) 0.08716(9) 0.0184(4) Uani 1 1 d . . .
C9 C 0.9609(2) 1.1792(2) 0.12899(10) 0.0218(4) Uani 1 1 d . . .
H9A H 0.9625 1.0837 0.1394 0.026 Uiso 1 1 calc R . .
C10 C 1.0827(3) 1.2662(2) 0.15560(10) 0.0253(5) Uani 1 1 d . . .
H10A H 1.1675 1.2298 0.1843 0.030 Uiso 1 1 calc R . .
C11 C 1.0818(3) 1.4052(2) 0.14076(12) 0.0274(5) Uani 1 1 d . . .
H11A H 1.1658 1.4639 0.1590 0.033 Uiso 1 1 calc R . .
C12 C 0.9578(3) 1.4584(2) 0.09925(11) 0.0267(5) Uani 1 1 d . . .
H12A H 0.9567 1.5538 0.0888 0.032 Uiso 1 1 calc R . .
C13 C 0.8350(3) 1.3725(2) 0.07277(11) 0.0233(5) Uani 1 1 d . . .
H13A H 0.7493 1.4096 0.0447 0.028 Uiso 1 1 calc R . .
C14 C 0.8270(3) 1.1404(3) -0.03501(11) 0.0260(5) Uani 1 1 d . . .
H14A H 0.8682 1.0530 -0.0501 0.031 Uiso 1 1 calc R . .
H14B H 0.9144 1.1846 -0.0067 0.031 Uiso 1 1 calc R . .
C15 C 0.7732(3) 1.2360(3) -0.08878(10) 0.0275(5) Uani 1 1 d . . .
H15A H 0.7381 1.3253 -0.0733 0.033 Uiso 1 1 calc R . .
H15B H 0.8643 1.2545 -0.1111 0.033 Uiso 1 1 calc R . .
C16 C 0.7032(3) 1.0629(3) -0.16698(11) 0.0287(5) Uani 1 1 d . . .
H16A H 0.7691 1.1034 -0.1954 0.043 Uiso 1 1 calc R . .
H16B H 0.6139 1.0120 -0.1903 0.043 Uiso 1 1 calc R . .
H16C H 0.7683 0.9995 -0.1389 0.043 Uiso 1 1 calc R . .
C17 C 0.5652(3) 1.2813(3) -0.17332(12) 0.0358(6) Uani 1 1 d . . .
H17A H 0.6377 1.3068 -0.2023 0.054 Uiso 1 1 calc R . .
H17B H 0.5427 1.3630 -0.1496 0.054 Uiso 1 1 calc R . .
H17C H 0.4651 1.2456 -0.1960 0.054 Uiso 1 1 calc R . .
C18 C 0.3045(3) 1.2417(3) -0.05554(11) 0.0332(6) Uani 1 1 d . . .
H18A H 0.3179 1.3210 -0.0828 0.040 Uiso 1 1 d R . .
H18B H 0.2021 1.1962 -0.0718 0.040 Uiso 1 1 d R . .
C19 C 0.2914(4) 1.2973(3) 0.00735(12) 0.0438(7) Uani 1 1 d . . .
H19A H 0.2010 1.3615 0.0046 0.066 Uiso 1 1 calc R . .
H19B H 0.3902 1.3460 0.0237 0.066 Uiso 1 1 calc R . .
H19C H 0.2744 1.2205 0.0347 0.066 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'
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
C18 Zn N1 112.01(10) . 3_675 ?
C18 Zn N2 122.41(9) . . ?
N1 Zn N2 116.79(7) 3_675 . ?
C18 Zn N3 112.08(9) . . ?
N1 Zn N3 105.11(7) 3_675 . ?
N2 Zn N3 82.94(7) . . ?
N2 Zn' C18 130.5(8) . . ?
N2 Zn' N1 116.1(5) . 3_675 ?
C18 Zn' N1 106.3(5) . 3_675 ?
N2 Zn' N3 85.7(4) . . ?
C18 Zn' N3 111.8(5) . . ?
N1 Zn' N3 100.0(6) 3_675 . ?
C1 N1 C2 119.49(17) . . ?
C1 N1 Zn 114.12(15) . 3_675 ?
C2 N1 Zn 122.58(14) . 3_675 ?
C1 N1 Zn' 113.0(4) . 3_675 ?
C2 N1 Zn' 124.4(4) . 3_675 ?
Zn N1 Zn' 2.5(3) 3_675 3_675 ?
C1 N2 C14 119.51(18) . . ?
C1 N2 Zn' 122.2(4) . . ?
C14 N2 Zn' 111.9(4) . . ?
C1 N2 Zn 124.36(15) . . ?
C14 N2 Zn 111.02(14) . . ?
Zn' N2 Zn 3.2(4) . . ?
C17 N3 C16 109.63(19) . . ?
C17 N3 C15 109.37(19) . . ?
C16 N3 C15 109.36(18) . . ?
C17 N3 Zn 112.50(14) . . ?
C16 N3 Zn 116.39(15) . . ?
C15 N3 Zn 98.95(12) . . ?
C17 N3 Zn' 113.4(3) . . ?
C16 N3 Zn' 119.1(3) . . ?
C15 N3 Zn' 94.7(4) . . ?
Zn N3 Zn' 4.4(4) . . ?
N2 C1 N1 120.63(19) . . ?
N2 C1 C8 120.5(2) . . ?
N1 C1 C8 118.86(19) . . ?
C7 C2 C3 118.9(2) . . ?
C7 C2 N1 121.6(2) . . ?
C3 C2 N1 119.5(2) . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 119.4(2) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C7 C6 C5 120.4(2) . . ?
C7 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
C2 C7 C6 120.3(2) . . ?
C2 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
C13 C8 C9 119.74(19) . . ?
C13 C8 C1 119.90(19) . . ?
C9 C8 C1 120.35(19) . . ?
C8 C9 C10 119.6(2) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 H11A 120.2 . . ?
C10 C11 H11A 120.2 . . ?
C11 C12 C13 120.1(2) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C8 C13 C12 120.2(2) . . ?
C8 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
N2 C14 C15 109.90(19) . . ?
N2 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
N2 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
N3 C15 C14 111.14(18) . . ?
N3 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
N3 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 Zn' 112.5(5) . . ?
C19 C18 Zn 116.67(17) . . ?
Zn' C18 Zn 5.0(4) . . ?
C19 C18 H18A 108.2 . . ?
Zn' C18 H18A 107.9 . . ?
Zn C18 H18A 108.2 . . ?
C19 C18 H18B 108.2 . . ?
Zn' C18 H18B 112.6 . . ?
Zn C18 H18B 108.0 . . ?
H18A C18 H18B 107.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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
Zn C18 2.004(2) . ?
Zn N1 2.0490(18) 3_675 ?
Zn N2 2.0510(19) . ?
Zn N3 2.2885(18) . ?
Zn' N2 1.914(13) . ?
Zn' C18 1.999(11) . ?
Zn' N1 2.198(13) 3_675 ?
Zn' N3 2.301(12) . ?
N1 C1 1.324(3) . ?
N1 C2 1.425(3) . ?
N1 Zn 2.0490(18) 3_675 ?
N1 Zn' 2.198(13) 3_675 ?
N2 C1 1.314(3) . ?
N2 C14 1.462(3) . ?
N3 C17 1.468(3) . ?
N3 C16 1.476(3) . ?
N3 C15 1.478(3) . ?
C1 C8 1.514(3) . ?
C2 C7 1.388(3) . ?
C2 C3 1.393(3) . ?
C3 C4 1.388(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.396(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.393(3) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C13 1.387(3) . ?
C8 C9 1.389(3) . ?
C9 C10 1.391(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.382(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.384(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.389(3) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.518(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.505(4) . ?
C18 H18A 0.9898 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
