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#$Date: 2019-11-28 14:23:56 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243941 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/26/7702669.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_7702669
loop_
_publ_author_name
'Liu, Hong-Ke'
'Hu, Jun'
'Wang, Tian-Wei'
'Yu, Xiao-Lan'
'Liu, Jun'
'Kang, Beisheng'
_publ_section_title
;
 Synthesis and crystal structures of silver(i), palladium(ii), zinc(ii)
 and cobalt(ii) complexes of the ditoptic ligand
 1,3-bis(imidazol-1-ylmethyl)-2,4,6-trimethylbenzene
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3534
_journal_paper_doi               10.1039/b104833n
_journal_year                    2001
_chemical_formula_sum            'C21 H30 N4 O4 Zn'
_chemical_formula_weight         466.15
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.960(2)
_cell_length_b                   12.150(2)
_cell_length_c                   15.710(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2282.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12253
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.9331
_exptl_absorpt_correction_T_min  0.8214
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0756
_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)+(0.2198P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2518
_refine_ls_wR_factor_ref         0.2770
_reflns_number_gt                1723
_reflns_number_total             2443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104833n.txt
_cod_data_source_block           Complex_3
_cod_database_code               7702669
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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
Zn1 Zn 0.14449(6) 0.2500 0.18011(5) 0.0604(4) Uani 1 2 d S
N1 N 0.2428(3) 0.1151(3) 0.1759(2) 0.0626(10) Uani 1 1 d .
C8 C 0.6339(5) -0.2500 0.1107(5) 0.0677(18) Uani 1 2 d S
N2 N 0.3808(4) 0.0020(4) 0.2046(4) 0.0788(13) Uani 1 1 d .
C5 C 0.5213(4) -0.1495(4) 0.2084(4) 0.0705(13) Uani 1 1 d .
C6 C 0.4799(6) -0.2500 0.2420(5) 0.080(2) Uani 1 2 d S
C7 C 0.5967(4) -0.1513(4) 0.1426(4) 0.0695(13) Uani 1 1 d .
C1 C 0.3311(4) 0.0946(4) 0.2244(4) 0.0657(12) Uani 1 1 d .
H1A H 0.3552 0.1410 0.2678 0.079 Uiso 1 1 calc R
C9 C 0.3927(11) -0.2500 0.3114(9) 0.156(6) Uani 1 2 d S
H9A H 0.3758 -0.3245 0.3273 0.235 Uiso 0.50 1 calc PR
H9B H 0.3261 -0.2146 0.2911 0.235 Uiso 0.50 1 calc PR
H9C H 0.4207 -0.2109 0.3601 0.235 Uiso 0.50 1 calc PR
C4 C 0.4818(6) -0.0420(6) 0.2458(5) 0.116(3) Uani 1 1 d .
H4A H 0.4667 -0.0526 0.3059 0.139 Uiso 1 1 calc R
H4B H 0.5414 0.0118 0.2409 0.139 Uiso 1 1 calc R
C3 C 0.3179(7) -0.0440(7) 0.1401(6) 0.129(4) Uani 1 1 d .
H3A H 0.3304 -0.1119 0.1144 0.155 Uiso 1 1 calc R
C10 C 0.6428(6) -0.0460(7) 0.1031(7) 0.137(4) Uani 1 1 d .
H10A H 0.6097 0.0167 0.1305 0.206 Uiso 1 1 calc R
H10B H 0.6253 -0.0445 0.0435 0.206 Uiso 1 1 calc R
H10C H 0.7225 -0.0438 0.1105 0.206 Uiso 1 1 calc R
C2 C 0.2346(5) 0.0277(5) 0.1210(4) 0.095(2) Uani 1 1 d .
H2A H 0.1814 0.0191 0.0782 0.114 Uiso 1 1 calc R
O2 O 0.0299(10) 0.2500 0.4303(6) 0.166(4) Uani 1 2 d S
O1 O 0.0465(4) 0.2500 0.2808(4) 0.0761(13) Uani 1 2 d S
C14 C 0.2031(5) 0.2500 0.3545(4) 0.0591(14) Uani 1 2 d S
C12 C 0.1010(9) 0.2500 0.3501(5) 0.075(2) Uani 1 2 d S
O3 O 0.0270(10) 0.2117(6) 0.0745(5) 0.121(4) Uani 0.50 1 d P
OW1 O 0.6126(13) -0.2500 0.4966(11) 0.234(7) Uani 1 2 d S
C15 C -0.0100(10) 0.1281(12) 0.0940(8) 0.089(3) Uani 0.50 1 d P
C16 C -0.040(2) -0.0041(16) 0.0491(13) 0.150(7) Uiso 0.50 1 d P
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
O1 Zn1 N1 111.92(13) . 7_565
O1 Zn1 N1 111.92(13) . .
N1 Zn1 N1 108.6(2) 7_565 .
O1 Zn1 O3 102.9(3) . .
N1 Zn1 O3 120.9(3) 7_565 .
N1 Zn1 O3 100.0(3) . .
O1 Zn1 O3 102.9(3) . 7_565
N1 Zn1 O3 100.0(3) 7_565 7_565
N1 Zn1 O3 120.9(3) . 7_565
O3 Zn1 O3 24.1(4) . 7_565
C1 N1 C2 105.9(4) . .
C1 N1 Zn1 126.7(3) . .
C2 N1 Zn1 127.4(3) . .
C7 C8 C7 121.6(7) . 7
C1 N2 C3 106.0(5) . .
C1 N2 C4 125.5(5) . .
C3 N2 C4 128.5(5) . .
C7 C5 C6 119.7(5) . .
C7 C5 C4 120.8(6) . .
C6 C5 C4 119.4(6) . .
C5 C6 C5 118.7(7) 7 .
C5 C6 C9 120.7(3) 7 .
C5 C6 C9 120.7(3) . .
C5 C7 C8 120.1(5) . .
C5 C7 C10 122.1(6) . .
C8 C7 C10 117.8(6) . .
N2 C1 N1 112.7(5) . .
N2 C4 C5 113.6(5) . .
C2 C3 N2 107.6(5) . .
C3 C2 N1 107.7(5) . .
C12 O1 Zn1 112.5(5) . .
C14 C12 O1 124.2(8) . .
C14 C12 O2 120.7(9) . .
O1 C12 O2 115.1(9) . .
O3 O3 C15 152.1(8) 7_565 .
O3 O3 Zn1 77.9(2) 7_565 .
C15 O3 Zn1 103.3(9) . .
O3 C15 C16 139.9(12) . .
C15 C16 C16 100.4(16) . 5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.968(6) .
Zn1 N1 2.018(4) 7_565
Zn1 N1 2.018(4) .
Zn1 O3 2.223(11) .
Zn1 O3 2.223(11) 7_565
N1 C1 1.325(6) .
N1 C2 1.372(6) .
C8 C7 1.374(6) .
C8 C7 1.374(6) 7
N2 C1 1.310(6) .
N2 C3 1.380(8) .
N2 C4 1.472(7) .
C5 C7 1.373(8) .
C5 C6 1.419(7) .
C5 C4 1.508(7) .
C6 C5 1.419(7) 7
C6 C9 1.509(13) .
C7 C10 1.525(8) .
C3 C2 1.358(9) .
O2 C12 1.520(11) .
O1 C12 1.269(11) .
C14 C12 1.223(12) .
O3 O3 0.930(16) 7_565
O3 C15 1.149(14) .
C15 C16 1.79(2) .
C16 C16 1.81(4) 5
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Zn1 N1 C1 -73.5(4) . .
N1 Zn1 N1 C1 50.5(5) 7_565 .
O3 Zn1 N1 C1 178.1(5) . .
O3 Zn1 N1 C1 165.1(5) 7_565 .
O1 Zn1 N1 C2 108.7(5) . .
N1 Zn1 N1 C2 -127.3(4) 7_565 .
O3 Zn1 N1 C2 0.3(5) . .
O3 Zn1 N1 C2 -12.7(6) 7_565 .
C7 C5 C6 C5 2.4(10) . 7
C4 C5 C6 C5 -177.5(4) . 7
C7 C5 C6 C9 -177.0(7) . .
C4 C5 C6 C9 3.1(10) . .
C6 C5 C7 C8 -1.5(8) . .
C4 C5 C7 C8 178.4(5) . .
C6 C5 C7 C10 179.1(6) . .
C4 C5 C7 C10 -1.0(8) . .
C7 C8 C7 C5 0.5(10) 7 .
C7 C8 C7 C10 180.0(5) 7 .
C3 N2 C1 N1 -2.3(8) . .
C4 N2 C1 N1 178.8(6) . .
C2 N1 C1 N2 0.6(6) . .
Zn1 N1 C1 N2 -177.5(4) . .
C1 N2 C4 C5 -178.9(6) . .
C3 N2 C4 C5 2.5(13) . .
C7 C5 C4 N2 90.6(7) . .
C6 C5 C4 N2 -89.5(8) . .
C1 N2 C3 C2 3.0(11) . .
C4 N2 C3 C2 -178.2(7) . .
N2 C3 C2 N1 -2.7(11) . .
C1 N1 C2 C3 1.3(8) . .
Zn1 N1 C2 C3 179.5(6) . .
N1 Zn1 O1 C12 -61.08(13) 7_565 .
N1 Zn1 O1 C12 61.08(13) . .
O3 Zn1 O1 C12 167.6(2) . .
O3 Zn1 O1 C12 -167.6(2) 7_565 .
Zn1 O1 C12 C14 0.000(1) . .
Zn1 O1 C12 O2 180.000(1) . .
O1 Zn1 O3 O3 92.80(9) . 7_565
N1 Zn1 O3 O3 -32.88(16) 7_565 7_565
N1 Zn1 O3 O3 -151.78(15) . 7_565
O1 Zn1 O3 C15 -58.6(8) . .
N1 Zn1 O3 C15 175.7(7) 7_565 .
N1 Zn1 O3 C15 56.8(9) . .
O3 Zn1 O3 C15 -151.4(8) 7_565 .
O3 O3 C15 C16 137.3(16) 7_565 .
Zn1 O3 C15 C16 -133.5(17) . .
O3 C15 C16 C16 14(3) . 5
