#------------------------------------------------------------------------------
#$Date: 2024-05-05 06:02:13 +0300 (Sun, 05 May 2024) $
#$Revision: 291640 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/56/7715657.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_7715657
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 H48 N4 Zn2'
_chemical_formula_sum            'C38 H48 N4 Zn2'
_chemical_formula_weight         691.54
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
;
2015-02-03 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                103.486(4)
_cell_angle_beta                 104.402(4)
_cell_angle_gamma                109.408(4)
_cell_formula_units_Z            1
_cell_length_a                   9.4824(4)
_cell_length_b                   10.0818(5)
_cell_length_c                   10.7058(4)
_cell_measurement_reflns_used    6463
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0152
_cell_measurement_theta_min      2.5814
_cell_volume                     877.31(8)
_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 0.991
_diffrn_measured_fraction_theta_max 0.844
_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  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0179
_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       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7035
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_T_max  0.6791
_exptl_absorpt_correction_T_min  0.6047
_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    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpied
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0241
_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)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                3686
_reflns_number_total             3973
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt00188e2.cif
_cod_data_source_block           ctc343
_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 'Triclinic' was changed to
'triclinic' 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_cell_volume        877.31(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7715657
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.581704(16) 0.939049(16) 0.592973(15) 0.01430(7) Uani 1 1 d . . .
N1 N 0.53024(13) 1.13981(12) 0.62375(12) 0.0141(2) Uani 1 1 d . . .
N2 N 0.39675(13) 0.93480(13) 0.66282(12) 0.0150(2) Uani 1 1 d . . .
C1 C 0.42687(15) 1.07570(15) 0.68431(14) 0.0140(3) Uani 1 1 d . . .
C2 C 0.62777(16) 1.29822(15) 0.67839(14) 0.0148(3) Uani 1 1 d . . .
C3 C 0.78856(17) 1.34981(16) 0.75780(16) 0.0195(3) Uani 1 1 d . . .
H3A H 0.8296 1.2810 0.7804 0.023 Uiso 1 1 calc R . .
C4 C 0.88954(18) 1.50130(17) 0.80430(17) 0.0240(3) Uani 1 1 d . . .
H4A H 0.9990 1.5351 0.8584 0.029 Uiso 1 1 calc R . .
C5 C 0.83172(19) 1.60331(16) 0.77237(17) 0.0233(3) Uani 1 1 d . . .
H5A H 0.9010 1.7067 0.8041 0.028 Uiso 1 1 calc R . .
C6 C 0.67155(19) 1.55279(16) 0.69363(16) 0.0216(3) Uani 1 1 d . . .
H6A H 0.6308 1.6221 0.6719 0.026 Uiso 1 1 calc R . .
C7 C 0.57013(17) 1.40101(16) 0.64630(15) 0.0184(3) Uani 1 1 d . . .
H7A H 0.4609 1.3674 0.5918 0.022 Uiso 1 1 calc R . .
C8 C 0.36312(16) 1.16879(15) 0.76447(14) 0.0152(3) Uani 1 1 d . . .
C9 C 0.23388(17) 1.19373(17) 0.69685(15) 0.0199(3) Uani 1 1 d . . .
H9A H 0.1836 1.1490 0.5998 0.024 Uiso 1 1 calc R . .
C10 C 0.17842(19) 1.28394(18) 0.77128(17) 0.0254(3) Uani 1 1 d . . .
H10A H 0.0894 1.2999 0.7251 0.030 Uiso 1 1 calc R . .
C11 C 0.2525(2) 1.35069(19) 0.91243(18) 0.0287(4) Uani 1 1 d . . .
H11A H 0.2139 1.4119 0.9632 0.034 Uiso 1 1 calc R . .
C12 C 0.3830(2) 1.32827(18) 0.97973(16) 0.0276(3) Uani 1 1 d . . .
H12A H 0.4340 1.3744 1.0766 0.033 Uiso 1 1 calc R . .
C13 C 0.43953(18) 1.23842(17) 0.90582(15) 0.0213(3) Uani 1 1 d . . .
H13A H 0.5302 1.2247 0.9519 0.026 Uiso 1 1 calc R . .
C14 C 0.27102(16) 0.82290(15) 0.68930(15) 0.0174(3) Uani 1 1 d . . .
C15 C 0.26336(19) 0.87576(18) 0.83231(16) 0.0262(3) Uani 1 1 d . . .
H15A H 0.2365 0.9626 0.8430 0.039 Uiso 1 1 calc R . .
H15B H 0.3675 0.9041 0.9021 0.039 Uiso 1 1 calc R . .
H15C H 0.1812 0.7946 0.8436 0.039 Uiso 1 1 calc R . .
C16 C 0.3135(2) 0.68829(19) 0.6755(2) 0.0375(4) Uani 1 1 d . . .
H16A H 0.3192 0.6531 0.5843 0.056 Uiso 1 1 calc R . .
H16B H 0.2313 0.6077 0.6873 0.056 Uiso 1 1 calc R . .
H16C H 0.4174 0.7176 0.7461 0.056 Uiso 1 1 calc R . .
C17 C 0.10895(19) 0.7782(2) 0.57883(18) 0.0313(4) Uani 1 1 d . . .
H17A H 0.0822 0.8650 0.5883 0.047 Uiso 1 1 calc R . .
H17B H 0.0262 0.6974 0.5900 0.047 Uiso 1 1 calc R . .
H17C H 0.1149 0.7436 0.4876 0.047 Uiso 1 1 calc R . .
C18 C 0.79302(16) 0.94396(16) 0.68123(15) 0.0182(3) Uani 1 1 d . . .
H18A H 0.7896 0.8431 0.6432 0.022 Uiso 1 1 calc R . .
H18B H 0.8729 1.0143 0.6563 0.022 Uiso 1 1 calc R . .
C19 C 0.8501(2) 0.9905(2) 0.83781(17) 0.0314(4) Uani 1 1 d . . .
H19A H 0.9557 0.9898 0.8724 0.047 Uiso 1 1 calc R . .
H19B H 0.7740 0.9199 0.8642 0.047 Uiso 1 1 calc R . .
H19C H 0.8573 1.0916 0.8773 0.047 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 N2 131.87(5) . . ?
C18 Zn N1 121.85(5) . 2_676 ?
N2 Zn N1 103.45(5) . 2_676 ?
C18 Zn N1 123.60(5) . . ?
N2 Zn N1 62.90(4) . . ?
N1 Zn N1 93.79(4) 2_676 . ?
C18 Zn Zn 142.29(4) . 2_676 ?
N2 Zn Zn 80.03(3) . 2_676 ?
N1 Zn Zn 48.11(3) 2_676 2_676 ?
N1 Zn Zn 45.67(3) . 2_676 ?
C1 N1 C2 120.46(11) . . ?
C1 N1 Zn 111.35(8) . 2_676 ?
C2 N1 Zn 112.00(9) . 2_676 ?
C1 N1 Zn 86.99(8) . . ?
C2 N1 Zn 134.16(9) . . ?
Zn N1 Zn 86.21(4) 2_676 . ?
C1 N2 C14 128.16(12) . . ?
C1 N2 Zn 95.21(8) . . ?
C14 N2 Zn 136.60(9) . . ?
N2 C1 N1 112.83(12) . . ?
N2 C1 C8 127.70(12) . . ?
N1 C1 C8 119.47(12) . . ?
C7 C2 C3 118.81(13) . . ?
C7 C2 N1 122.19(13) . . ?
C3 C2 N1 118.82(12) . . ?
C4 C3 C2 120.53(14) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C5 C4 C3 120.51(14) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 119.29(14) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
C5 C6 C7 120.39(14) . . ?
C5 C6 H6A 119.8 . . ?
C7 C6 H6A 119.8 . . ?
C2 C7 C6 120.47(14) . . ?
C2 C7 H7A 119.8 . . ?
C6 C7 H7A 119.8 . . ?
C13 C8 C9 119.78(13) . . ?
C13 C8 C1 119.87(12) . . ?
C9 C8 C1 120.22(12) . . ?
C10 C9 C8 119.98(14) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C11 C10 C9 120.18(15) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 119.95(15) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C13 120.19(15) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C8 C13 C12 119.87(14) . . ?
C8 C13 H13A 120.1 . . ?
C12 C13 H13A 120.1 . . ?
N2 C14 C16 105.41(11) . . ?
N2 C14 C15 114.24(12) . . ?
C16 C14 C15 108.42(14) . . ?
N2 C14 C17 108.65(12) . . ?
C16 C14 C17 109.84(14) . . ?
C15 C14 C17 110.13(13) . . ?
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 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 Zn 115.27(11) . . ?
C19 C18 H18A 108.5 . . ?
Zn C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
Zn C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
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 1.9700(14) . ?
Zn N2 2.0626(11) . ?
Zn N1 2.1203(12) 2_676 ?
Zn N1 2.2065(11) . ?
Zn Zn 2.9575(3) 2_676 ?
N1 C1 1.3745(17) . ?
N1 C2 1.4358(17) . ?
N1 Zn 2.1203(12) 2_676 ?
N2 C1 1.3030(18) . ?
N2 C14 1.4825(17) . ?
C1 C8 1.4974(18) . ?
C2 C7 1.393(2) . ?
C2 C3 1.3928(19) . ?
C3 C4 1.391(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.388(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.393(2) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C13 1.389(2) . ?
C8 C9 1.392(2) . ?
C9 C10 1.388(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.383(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.386(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.390(2) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C16 1.525(2) . ?
C14 C15 1.528(2) . ?
C14 C17 1.533(2) . ?
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 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.528(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
