#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:53:47 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179545 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/14/4501492.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_4501492
loop_
_publ_author_name
'Su, Zhi'
'Fan, Jian'
'Okamura, Taka-aki'
'Chen, Man-Sheng'
'Chen, Shui-Sheng'
'Sun, Wei-Yin'
'Ueyama, Norikazu'
_publ_section_title
;
 Interpenetrating and Self-Penetrating Zinc(II) Complexes with Rigid
 Tripodal Imidazole-Containing Ligand and Benzenedicarboxylate
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1911
_journal_paper_doi               10.1021/cg100020t
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C23 H16 Cl2 N6 O4 Zn2, 2(H2 O)'
_chemical_formula_sum            'C23 H20 Cl2 N6 O6 Zn2'
_chemical_formula_weight         678.09
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.837(2)
_cell_angle_beta                 91.264(3)
_cell_angle_gamma                95.107(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3942(8)
_cell_length_b                   9.0166(10)
_cell_length_c                   19.515(2)
_cell_measurement_reflns_used    3503
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.35
_cell_volume                     1271.8(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6588
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    2.149
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs,Bruker(2000)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_meas      1.70
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+0.1896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                3974
_reflns_number_total             4632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100020t_si_002.cif
_cod_data_source_block           4
_cod_database_code               4501492
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
Zn1 Zn 0.36375(5) 0.19193(4) 0.127994(17) 0.02608(12) Uani 1 1 d .
Zn2 Zn -0.47810(5) 1.31722(4) 0.442973(18) 0.02965(13) Uani 1 1 d .
C1 C -0.0469(4) 0.6615(3) 0.20666(15) 0.0241(6) Uani 1 1 d .
C2 C -0.0790(4) 0.7553(3) 0.26888(15) 0.0238(6) Uani 1 1 d .
H2A H -0.0585 0.7257 0.3113 0.029 Uiso 1 1 calc R
C3 C -0.1422(4) 0.8942(3) 0.26680(15) 0.0234(6) Uani 1 1 d .
C4 C -0.1709(4) 0.9396(3) 0.20426(15) 0.0247(7) Uani 1 1 d .
H4A H -0.2100 1.0344 0.2033 0.030 Uiso 1 1 calc R
C5 C -0.1405(4) 0.8419(3) 0.14278(15) 0.0235(6) Uani 1 1 d .
C6 C -0.0780(4) 0.7024(3) 0.14319(15) 0.0255(7) Uani 1 1 d .
H6A H -0.0575 0.6375 0.1017 0.031 Uiso 1 1 calc R
C7 C 0.0198(5) 0.4420(4) 0.26308(16) 0.0321(7) Uani 1 1 d .
H7A H -0.0358 0.4684 0.3054 0.038 Uiso 1 1 calc R
C8 C 0.1120(5) 0.3198(4) 0.24282(16) 0.0334(8) Uani 1 1 d .
H8A H 0.1301 0.2461 0.2691 0.040 Uiso 1 1 calc R
C9 C 0.1201(4) 0.4428(3) 0.15857(15) 0.0265(7) Uani 1 1 d .
H9A H 0.1441 0.4721 0.1162 0.032 Uiso 1 1 calc R
C10 C -0.1587(5) 0.9606(4) 0.39675(16) 0.0385(9) Uani 1 1 d .
H10A H -0.0997 0.8819 0.4090 0.046 Uiso 1 1 calc R
C11 C -0.2343(5) 1.0688(4) 0.44014(17) 0.0403(9) Uani 1 1 d .
H11A H -0.2361 1.0774 0.4884 0.048 Uiso 1 1 calc R
C12 C -0.2773(4) 1.1128(4) 0.33717(16) 0.0308(7) Uani 1 1 d .
H12A H -0.3138 1.1558 0.3000 0.037 Uiso 1 1 calc R
C13 C -0.1689(5) 1.0347(4) 0.06831(17) 0.0342(8) Uani 1 1 d .
H13A H -0.1298 1.1215 0.1009 0.041 Uiso 1 1 calc R
C14 C -0.2284(5) 1.0292(4) 0.00269(17) 0.0351(8) Uani 1 1 d .
H14A H -0.2369 1.1128 -0.0183 0.042 Uiso 1 1 calc R
C15 C -0.2424(4) 0.7981(4) 0.01802(15) 0.0286(7) Uani 1 1 d .
H15A H -0.2619 0.6929 0.0107 0.034 Uiso 1 1 calc R
C16 C 0.3982(4) -0.1716(3) 0.23388(15) 0.0236(6) Uani 1 1 d .
C17 C 0.4593(4) -0.3153(3) 0.22254(15) 0.0256(7) Uani 1 1 d .
H17A H 0.4861 -0.3614 0.1777 0.031 Uiso 1 1 calc R
C18 C 0.4807(4) -0.3897(3) 0.27715(15) 0.0264(7) Uani 1 1 d .
H18A H 0.5240 -0.4850 0.2691 0.032 Uiso 1 1 calc R
C19 C 0.4379(4) -0.3233(3) 0.34406(15) 0.0255(7) Uani 1 1 d .
C20 C 0.3730(4) -0.1806(4) 0.35509(16) 0.0299(7) Uani 1 1 d .
H20A H 0.3419 -0.1361 0.3997 0.036 Uiso 1 1 calc R
C21 C 0.3545(4) -0.1056(3) 0.30106(15) 0.0288(7) Uani 1 1 d .
H21A H 0.3124 -0.0099 0.3092 0.035 Uiso 1 1 calc R
C22 C 0.3870(4) -0.0891(4) 0.17434(17) 0.0305(7) Uani 1 1 d .
C23 C 0.4626(4) -0.4031(4) 0.40303(16) 0.0287(7) Uani 1 1 d .
Cl1 Cl 0.62412(13) 0.34241(11) 0.13454(6) 0.0525(3) Uani 1 1 d .
Cl2 Cl -0.76695(15) 1.22810(14) 0.43398(6) 0.0640(3) Uani 1 1 d .
N1 N 0.1756(4) 0.3212(3) 0.17672(13) 0.0278(6) Uani 1 1 d .
N2 N 0.0242(3) 0.5201(3) 0.20871(12) 0.0243(6) Uani 1 1 d .
N3 N -0.3089(4) 1.1652(3) 0.40312(13) 0.0313(6) Uani 1 1 d .
N4 N -0.1848(3) 0.9883(3) 0.33066(12) 0.0265(6) Uani 1 1 d .
N5 N -0.2752(4) 0.8809(3) -0.02901(13) 0.0282(6) Uani 1 1 d .
N6 N -0.1767(3) 0.8877(3) 0.07835(12) 0.0258(6) Uani 1 1 d .
O1 O 0.4033(4) -0.1547(3) 0.11470(12) 0.0484(7) Uani 1 1 d .
O2 O 0.3690(4) 0.0531(3) 0.19212(12) 0.0475(7) Uani 1 1 d .
O3 O 0.5553(3) -0.5144(3) 0.39335(11) 0.0383(6) Uani 1 1 d .
O4 O 0.3873(3) -0.3552(3) 0.45954(11) 0.0384(6) Uani 1 1 d .
O5 O 0.2725(5) 0.5783(3) 0.02090(17) 0.0839(11) Uani 1 1 d .
H1WA H 0.2968 0.5947 -0.0195 0.101 Uiso 1 1 d R
H1WB H 0.3102 0.6571 0.0507 0.101 Uiso 1 1 d R
O6 O 0.9851(4) 0.6324(4) 0.42475(14) 0.0705(9) Uani 1 1 d .
H2WA H 0.9309 0.6683 0.4613 0.085 Uiso 1 1 d R
H2WB H 1.0979 0.6364 0.4352 0.085 Uiso 1 1 d 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'
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'
Cl Cl 0.1484 0.1585 '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
O2 Zn1 N5 120.79(11) . 2_565
O2 Zn1 N1 97.26(10) . .
N5 Zn1 N1 107.35(10) 2_565 .
O2 Zn1 Cl1 111.63(9) . .
N5 Zn1 Cl1 111.15(8) 2_565 .
N1 Zn1 Cl1 106.77(8) . .
O3 Zn2 O4 116.93(11) 1_475 2_566
O3 Zn2 N3 107.24(10) 1_475 .
O4 Zn2 N3 98.31(10) 2_566 .
O3 Zn2 Cl2 109.17(8) 1_475 .
O4 Zn2 Cl2 110.85(8) 2_566 .
N3 Zn2 Cl2 114.09(9) . .
C6 C1 C2 121.7(3) . .
C6 C1 N2 119.5(3) . .
C2 C1 N2 118.8(3) . .
C1 C2 C3 118.7(3) . .
C1 C2 H2A 120.7 . .
C3 C2 H2A 120.7 . .
C4 C3 C2 121.0(3) . .
C4 C3 N4 120.0(3) . .
C2 C3 N4 119.0(3) . .
C3 C4 C5 119.0(3) . .
C3 C4 H4A 120.5 . .
C5 C4 H4A 120.5 . .
C6 C5 C4 121.3(3) . .
C6 C5 N6 120.1(3) . .
C4 C5 N6 118.5(3) . .
C1 C6 C5 118.3(3) . .
C1 C6 H6A 120.8 . .
C5 C6 H6A 120.8 . .
C8 C7 N2 106.4(3) . .
C8 C7 H7A 126.8 . .
N2 C7 H7A 126.8 . .
C7 C8 N1 109.4(3) . .
C7 C8 H8A 125.3 . .
N1 C8 H8A 125.3 . .
N1 C9 N2 111.7(3) . .
N1 C9 H9A 124.2 . .
N2 C9 H9A 124.2 . .
C11 C10 N4 106.7(3) . .
C11 C10 H10A 126.7 . .
N4 C10 H10A 126.7 . .
C10 C11 N3 110.1(3) . .
C10 C11 H11A 124.9 . .
N3 C11 H11A 124.9 . .
N3 C12 N4 111.1(3) . .
N3 C12 H12A 124.4 . .
N4 C12 H12A 124.4 . .
C14 C13 N6 106.8(3) . .
C14 C13 H13A 126.6 . .
N6 C13 H13A 126.6 . .
C13 C14 N5 109.5(3) . .
C13 C14 H14A 125.2 . .
N5 C14 H14A 125.2 . .
N5 C15 N6 110.4(3) . .
N5 C15 H15A 124.8 . .
N6 C15 H15A 124.8 . .
C17 C16 C21 119.0(3) . .
C17 C16 C22 119.5(3) . .
C21 C16 C22 121.5(3) . .
C18 C17 C16 120.6(3) . .
C18 C17 H17A 119.7 . .
C16 C17 H17A 119.7 . .
C17 C18 C19 120.2(3) . .
C17 C18 H18A 119.9 . .
C19 C18 H18A 119.9 . .
C18 C19 C20 119.1(3) . .
C18 C19 C23 120.2(3) . .
C20 C19 C23 120.7(3) . .
C21 C20 C19 120.7(3) . .
C21 C20 H20A 119.7 . .
C19 C20 H20A 119.7 . .
C20 C21 C16 120.4(3) . .
C20 C21 H21A 119.8 . .
C16 C21 H21A 119.8 . .
O1 C22 O2 124.5(3) . .
O1 C22 C16 120.5(3) . .
O2 C22 C16 114.9(3) . .
O3 C23 O4 124.3(3) . .
O3 C23 C19 117.7(3) . .
O4 C23 C19 117.9(3) . .
C9 N1 C8 105.7(2) . .
C9 N1 Zn1 126.2(2) . .
C8 N1 Zn1 126.7(2) . .
C9 N2 C7 106.8(2) . .
C9 N2 C1 125.5(2) . .
C7 N2 C1 127.5(2) . .
C12 N3 C11 105.5(3) . .
C12 N3 Zn2 129.1(2) . .
C11 N3 Zn2 123.9(2) . .
C12 N4 C10 106.6(3) . .
C12 N4 C3 126.4(3) . .
C10 N4 C3 126.6(3) . .
C15 N5 C14 106.2(3) . .
C15 N5 Zn1 127.6(2) . 2_565
C14 N5 Zn1 126.1(2) . 2_565
C15 N6 C13 107.1(2) . .
C15 N6 C5 127.0(3) . .
C13 N6 C5 125.6(3) . .
C22 O2 Zn1 124.7(2) . .
C23 O3 Zn2 123.7(2) . 1_635
C23 O4 Zn2 131.5(2) . 2_566
H1WA O5 H1WB 108.3 . .
H2WA O6 H2WB 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.931(2) .
Zn1 N5 1.995(2) 2_565
Zn1 N1 2.032(2) .
Zn1 Cl1 2.2412(10) .
Zn2 O3 1.949(2) 1_475
Zn2 O4 1.961(2) 2_566
Zn2 N3 1.999(3) .
Zn2 Cl2 2.2053(12) .
C1 C6 1.377(4) .
C1 C2 1.382(4) .
C1 N2 1.429(4) .
C2 C3 1.382(4) .
C2 H2A 0.9300 .
C3 C4 1.376(4) .
C3 N4 1.428(3) .
C4 C5 1.384(4) .
C4 H4A 0.9300 .
C5 C6 1.380(4) .
C5 N6 1.422(4) .
C6 H6A 0.9300 .
C7 C8 1.348(4) .
C7 N2 1.379(4) .
C7 H7A 0.9300 .
C8 N1 1.385(4) .
C8 H8A 0.9300 .
C9 N1 1.310(4) .
C9 N2 1.345(4) .
C9 H9A 0.9300 .
C10 C11 1.337(4) .
C10 N4 1.372(4) .
C10 H10A 0.9300 .
C11 N3 1.374(4) .
C11 H11A 0.9300 .
C12 N3 1.319(4) .
C12 N4 1.353(4) .
C12 H12A 0.9300 .
C13 C14 1.335(4) .
C13 N6 1.373(4) .
C13 H13A 0.9300 .
C14 N5 1.374(4) .
C14 H14A 0.9300 .
C15 N5 1.318(4) .
C15 N6 1.350(4) .
C15 H15A 0.9300 .
C16 C17 1.390(4) .
C16 C21 1.392(4) .
C16 C22 1.497(4) .
C17 C18 1.375(4) .
C17 H17A 0.9300 .
C18 C19 1.386(4) .
C18 H18A 0.9300 .
C19 C20 1.394(4) .
C19 C23 1.483(4) .
C20 C21 1.366(4) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 O1 1.216(4) .
C22 O2 1.284(4) .
C23 O3 1.253(4) .
C23 O4 1.266(4) .
N5 Zn1 1.995(2) 2_565
O3 Zn2 1.949(2) 1_635
O4 Zn2 1.961(2) 2_566
O5 H1WA 0.8500 .
O5 H1WB 0.8500 .
O6 H2WA 0.8500 .
O6 H2WB 0.8500 .
