#------------------------------------------------------------------------------
#$Date: 2018-09-24 09:49:13 +0300 (Mon, 24 Sep 2018) $
#$Revision: 211137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/35/1543556.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_1543556
loop_
_publ_author_name
'Jin-Xiang Chen'
'Wei-Er Lin'
'Ming Chen'
'Fu-Chang Que'
'Lei Tao'
'Xue-Lan Cen'
'Yang-Ming Zhou'
'Wen-Hua Chen'
_publ_section_title
;
 Synthesis and DNA photocleaving activities of ancillary ligand-containing
 zinc complexes of quaternized carboxylates
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              195
_journal_page_last               201
_journal_paper_doi               10.1016/j.ica.2013.09.033
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_sum            'C43 H46 Br0 Cl0 N2 O19 Zn2'
_chemical_formula_weight         1025.60
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.453(2)
_cell_angle_beta                 93.783(2)
_cell_angle_gamma                111.641(2)
_cell_formula_units_Z            1
_cell_length_a                   9.0713(12)
_cell_length_b                   9.5507(13)
_cell_length_c                   14.686(2)
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      3.35
_cell_volume                     1120.6(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  'Bruker SHELXTL/PC and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  rigaku
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9430
_diffrn_reflns_theta_full        27.02
_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_T_max  0.631
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Corp.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_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          0.1291
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                4134
_reflns_number_total             4788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-195-201-1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_journal_paper_doi' value 'doi:10.1016/j.ica.2013.09.033' was
changed to '10.1016/j.ica.2013.09.033'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               1543556
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
Zn1 Zn 0.30900(3) 0.38473(3) 0.289082(19) 0.01746(13) Uani 1 1 d . . .
O1W O 0.4390(3) 0.6046(2) 0.37787(16) 0.0348(5) Uani 1 1 d . . .
H1WA H 0.4075 0.6761 0.3759 0.042 Uiso 1 1 d R . .
H1WB H 0.5068 0.6364 0.4292 0.042 Uiso 1 1 d R . .
O1 O 0.4719(2) 0.3007(2) 0.26006(14) 0.0252(4) Uani 1 1 d . . .
O2 O 0.2722(2) 0.1124(2) 0.14553(15) 0.0292(5) Uani 1 1 d . . .
O2W O 0.0777(3) 0.6021(3) 0.58939(17) 0.0504(7) Uani 1 1 d . . .
H2WA H 0.0250 0.6582 0.6082 0.061 Uiso 1 1 d R . .
H2WB H 0.1779 0.6617 0.6115 0.061 Uiso 1 1 d R . .
O3 O 0.1480(2) 0.2596(2) 0.35316(13) 0.0195(4) Uani 1 1 d . . .
O3W O 0.6153(3) 0.1925(5) 0.41910(18) 0.0797(12) Uani 1 1 d . . .
H3WA H 0.5880 0.2357 0.3798 0.096 Uiso 1 1 d R . .
H3BW H 0.6349 0.1175 0.3875 0.096 Uiso 1 1 d R . .
O4 O 0.3573(3) 0.3036(3) 0.45877(17) 0.0467(7) Uani 1 1 d . . .
O5 O 0.1651(2) 0.4221(2) 0.20472(13) 0.0226(4) Uani 1 1 d . . .
O6 O 0.3684(3) 0.5120(4) 0.12905(19) 0.0466(7) Uani 1 1 d . . .
O7 O 0.4794(5) 0.8427(5) 0.3065(3) 0.0275(9) Uani 0.50 1 d P . .
H7 H 0.5542 0.8134 0.3157 0.041 Uiso 0.50 1 calc PR . .
N1 N 0.8770(3) -0.2085(3) 0.16085(17) 0.0235(5) Uani 1 1 d . . .
C1 C 0.4133(3) 0.1714(3) 0.18840(19) 0.0206(5) Uani 1 1 d . . .
C2 C 0.5268(3) 0.0932(3) 0.16036(19) 0.0217(5) Uani 1 1 d . . .
C3 C 0.4680(4) -0.0587(4) 0.0939(2) 0.0317(7) Uani 1 1 d . . .
H3 H 0.3569 -0.1111 0.0655 0.038 Uiso 1 1 calc R . .
C4 C 0.5715(4) -0.1330(4) 0.0693(2) 0.0319(7) Uani 1 1 d . . .
H4 H 0.5306 -0.2367 0.0244 0.038 Uiso 1 1 calc R . .
C5 C 0.7342(4) -0.0579(4) 0.1095(2) 0.0251(6) Uani 1 1 d . . .
C6 C 0.7944(3) 0.0955(3) 0.17413(19) 0.0222(5) Uani 1 1 d . . .
H6 H 0.9063 0.1490 0.2007 0.027 Uiso 1 1 calc R . .
C7 C 0.6906(3) 0.1699(3) 0.19960(19) 0.0209(5) Uani 1 1 d . . .
H7A H 0.7317 0.2739 0.2442 0.025 Uiso 1 1 calc R . .
C8 C 0.8460(4) -0.1401(4) 0.0845(2) 0.0289(6) Uani 1 1 d . . .
H8A H 0.7977 -0.2261 0.0224 0.035 Uiso 1 1 calc R . .
H8B H 0.9496 -0.0634 0.0770 0.035 Uiso 1 1 calc R . .
C9 C 0.7523(3) -0.3154(3) 0.1838(2) 0.0275(6) Uani 1 1 d . . .
H9 H 0.6454 -0.3459 0.1519 0.033 Uiso 1 1 calc R . .
C10 C 0.7786(4) -0.3802(3) 0.2527(2) 0.0313(7) Uani 1 1 d . . .
H10 H 0.6903 -0.4537 0.2697 0.038 Uiso 1 1 calc R . .
C11 C 0.9356(4) -0.3376(4) 0.2976(2) 0.0327(7) Uani 1 1 d . . .
H11 H 0.9558 -0.3839 0.3442 0.039 Uiso 1 1 calc R . .
C12 C 1.0620(4) -0.2273(4) 0.2737(2) 0.0311(7) Uani 1 1 d . . .
H12 H 1.1698 -0.1953 0.3045 0.037 Uiso 1 1 calc R . .
C13 C 1.0293(3) -0.1639(3) 0.2042(2) 0.0265(6) Uani 1 1 d . . .
H13 H 1.1154 -0.0882 0.1871 0.032 Uiso 1 1 calc R . .
C14 C 0.2117(3) 0.2357(3) 0.42439(19) 0.0205(5) Uani 1 1 d . . .
C15 C 0.1012(3) 0.1138(3) 0.46376(18) 0.0170(5) Uani 1 1 d . . .
C16 C 0.1649(3) 0.0652(3) 0.53251(19) 0.0199(5) Uani 1 1 d . . .
H16 H 0.2782 0.1097 0.5545 0.024 Uiso 1 1 calc R . .
C17 C -0.0657(3) 0.0466(3) 0.43095(18) 0.0183(5) Uani 1 1 d . . .
H17 H -0.1105 0.0780 0.3836 0.022 Uiso 1 1 calc R . .
C18 C 0.2256(3) 0.4742(3) 0.13722(19) 0.0215(6) Uani 1 1 d . . .
C19 C 0.1079(3) 0.4859(3) 0.06614(17) 0.0160(5) Uani 1 1 d . . .
C20 C -0.0556(3) 0.4328(3) 0.07054(17) 0.0171(5) Uani 1 1 d . . .
H20 H -0.0941 0.3868 0.1188 0.020 Uiso 1 1 calc R . .
C21 C 0.1624(3) 0.5538(3) -0.00545(18) 0.0188(5) Uani 1 1 d . . .
H21 H 0.2737 0.5909 -0.0092 0.023 Uiso 1 1 calc R . .
C22 C 0.4244(6) 0.8916(6) 0.4003(3) 0.0129(9) Uani 0.50 1 d P . .
H22A H 0.4892 0.8803 0.4518 0.019 Uiso 0.50 1 calc PR . .
H22B H 0.3105 0.8237 0.3945 0.019 Uiso 0.50 1 calc PR . .
H22C H 0.4379 1.0024 0.4155 0.019 Uiso 0.50 1 calc PR . .
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O5 Zn1 O1 129.87(8) . .
O5 Zn1 O3 98.87(8) . .
O1 Zn1 O3 112.02(8) . .
O5 Zn1 O1W 101.50(8) . .
O1 Zn1 O1W 102.90(9) . .
O3 Zn1 O1W 110.82(9) . .
Zn1 O1W H1WA 118.0 . .
Zn1 O1W H1WB 130.4 . .
H1WA O1W H1WB 109.1 . .
C1 O1 Zn1 110.79(17) . .
H2WA O2W H2WB 107.1 . .
C14 O3 Zn1 113.28(16) . .
H3WA O3W H3BW 108.2 . .
C18 O5 Zn1 115.51(17) . .
C22 O7 H7 109.5 . .
C9 N1 C13 121.1(3) . .
C9 N1 C8 119.7(3) . .
C13 N1 C8 119.2(2) . .
O2 C1 O1 123.1(3) . .
O2 C1 C2 121.1(2) . .
O1 C1 C2 115.8(2) . .
C3 C2 C7 119.3(3) . .
C3 C2 C1 119.8(2) . .
C7 C2 C1 121.0(2) . .
C2 C3 C4 120.1(3) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.7(3) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 C6 119.5(3) . .
C4 C5 C8 120.7(3) . .
C6 C5 C8 119.8(3) . .
C7 C6 C5 119.9(3) . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6 C7 C2 120.5(2) . .
C6 C7 H7A 119.7 . .
C2 C7 H7A 119.8 . .
N1 C8 C5 111.2(2) . .
N1 C8 H8A 109.4 . .
C5 C8 H8A 109.4 . .
N1 C8 H8B 109.4 . .
C5 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
N1 C9 C10 120.4(3) . .
N1 C9 H9 119.8 . .
C10 C9 H9 119.8 . .
C9 C10 C11 119.5(3) . .
C9 C10 H10 120.3 . .
C11 C10 H10 120.3 . .
C10 C11 C12 119.3(3) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C11 C12 C13 119.0(3) . .
C11 C12 H12 120.5 . .
C13 C12 H12 120.5 . .
N1 C13 C12 120.6(3) . .
N1 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
O4 C14 O3 122.9(2) . .
O4 C14 C15 120.4(2) . .
O3 C14 C15 116.7(2) . .
C16 C15 C17 119.3(2) . .
C16 C15 C14 120.1(2) . .
C17 C15 C14 120.6(2) . .
C17 C16 C15 120.9(2) 2_556 .
C17 C16 H16 119.6 2_556 .
C15 C16 H16 119.6 . .
C16 C17 C15 119.8(2) 2_556 .
C16 C17 H17 120.1 2_556 .
C15 C17 H17 120.1 . .
O6 C18 O5 124.4(2) . .
O6 C18 C19 120.7(2) . .
O5 C18 C19 114.9(2) . .
C20 C19 C21 118.8(2) . .
C20 C19 C18 121.2(2) . .
C21 C19 C18 120.0(2) . .
C21 C20 C19 120.6(2) 2_565 .
C21 C20 H20 119.7 2_565 .
C19 C20 H20 119.7 . .
C20 C21 C19 120.6(2) 2_565 .
C20 C21 H21 119.7 2_565 .
C19 C21 H21 119.7 . .
O7 C22 H22A 109.5 . .
O7 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O7 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.9324(18) .
Zn1 O1 1.9460(19) .
Zn1 O3 1.9852(18) .
Zn1 O1W 2.003(2) .
O1W H1WA 0.8387 .
O1W H1WB 0.8468 .
O1 C1 1.290(3) .
O2 C1 1.235(3) .
O2W H2WA 0.8485 .
O2W H2WB 0.8586 .
O3 C14 1.275(3) .
O3W H3WA 0.8650 .
O3W H3BW 0.8299 .
O4 C14 1.235(3) .
O5 C18 1.290(3) .
O6 C18 1.233(3) .
O7 C22 1.511(6) .
O7 H7 0.8400 .
N1 C9 1.348(4) .
N1 C13 1.342(4) .
N1 C8 1.499(4) .
C1 C2 1.499(4) .
C2 C3 1.395(4) .
C2 C7 1.391(4) .
C3 C4 1.384(4) .
C3 H3 0.9500 .
C4 C5 1.385(4) .
C4 H4 0.9500 .
C5 C6 1.395(4) .
C5 C8 1.504(4) .
C6 C7 1.389(4) .
C6 H6 0.9500 .
C7 H7A 0.9500 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.370(4) .
C9 H9 0.9500 .
C10 C11 1.391(5) .
C10 H10 0.9500 .
C11 C12 1.381(5) .
C11 H11 0.9500 .
C12 C13 1.384(4) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.506(3) .
C15 C16 1.392(4) .
C15 C17 1.400(3) .
C16 C17 1.378(4) 2_556
C16 H16 0.9500 .
C17 C16 1.378(4) 2_556
C17 H17 0.9500 .
C18 C19 1.498(3) .
C19 C20 1.392(4) .
C19 C21 1.402(3) .
C20 C21 1.379(4) 2_565
C20 H20 0.9500 .
C21 C20 1.379(4) 2_565
C21 H21 0.9500 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
