#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:14:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180418 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/87/7208735.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_7208735
loop_
_publ_author_name
'Sun, Di'
'Yan, Zhi-Hao'
'Deng, Yong-Kai'
'Yuan, Shuai'
'Wang, Lei'
'Sun, Dao-Feng'
_publ_section_title
;
 Two novel entangled metal--organic networks constructed from
 4,4′-bis(2-methylimidazol-1-ylmethyl)biphenyl and dicarboxylates:
 From polycatenated 2D + 2D → 3D framework to polyrotaxane-like
 2D + 2D → 2D layer
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              7856
_journal_paper_doi               10.1039/c2ce25706h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C30 H22 Br4 N4 O4 Zn'
_chemical_formula_sum            'C30 H22 Br4 N4 O4 Zn'
_chemical_formula_weight         887.53
_chemical_name_systematic
;
?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                91.67(2)
_cell_angle_beta                 109.35(2)
_cell_angle_gamma                103.26(2)
_cell_formula_units_Z            2
_cell_length_a                   10.237(12)
_cell_length_b                   11.827(14)
_cell_length_c                   14.256(16)
_cell_measurement_reflns_used    1408
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      43.062
_cell_measurement_theta_min      4.366
_cell_volume                     1575(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.1377
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7596
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    5.897
_exptl_absorpt_correction_T_max  0.5901
_exptl_absorpt_correction_T_min  0.5380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.878
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0632P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                2665
_reflns_number_total             5390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25706h.txt
_cod_data_source_block           p2
_cod_database_code               7208735
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 0.18605(12) 0.04829(9) 0.81822(7) 0.0372(3) Uani 1 1 d .
Br1 Br 0.22758(13) 0.20403(9) 0.44094(8) 0.0561(3) Uani 1 1 d .
Br2 Br 0.10548(13) 0.26038(9) 0.62396(7) 0.0571(4) Uani 1 1 d .
Br3 Br 0.38780(12) 0.73094(8) 0.92598(8) 0.0562(4) Uani 1 1 d .
Br4 Br 0.17823(11) 0.46537(8) 0.83554(7) 0.0515(3) Uani 1 1 d .
C1 C -0.0256(13) -0.1938(10) 0.8836(7) 0.076(4) Uani 1 1 d .
H1A H -0.1015 -0.1783 0.9032 0.113 Uiso 1 1 calc R
H1B H -0.0314 -0.2761 0.8814 0.113 Uiso 1 1 calc R
H1C H -0.0346 -0.1695 0.8186 0.113 Uiso 1 1 calc R
C2 C 0.1136(11) -0.1287(9) 0.9567(7) 0.040(2) Uani 1 1 d .
C3 C 0.3163(12) -0.0053(9) 1.0259(9) 0.065(3) Uani 1 1 d .
H3 H 0.3969 0.0556 1.0353 0.078 Uiso 1 1 calc R
C4 C 0.2918(13) -0.0701(10) 1.0969(8) 0.069(4) Uani 1 1 d .
H4 H 0.3496 -0.0620 1.1639 0.083 Uiso 1 1 calc R
C5 C 0.0952(12) -0.2369(9) 1.1042(7) 0.056(3) Uani 1 1 d .
H5A H 0.0053 -0.2841 1.0574 0.068 Uiso 1 1 calc R
H5B H 0.0743 -0.1956 1.1551 0.068 Uiso 1 1 calc R
C6 C 0.1912(12) -0.3175(8) 1.1539(7) 0.053(3) Uani 1 1 d .
C7 C 0.2730(12) -0.2982(9) 1.2553(7) 0.057(3) Uani 1 1 d .
H7 H 0.2734 -0.2339 1.2946 0.068 Uiso 1 1 calc R
C8 C 0.3530(12) -0.3740(9) 1.2972(7) 0.059(3) Uani 1 1 d .
H8 H 0.4081 -0.3592 1.3649 0.071 Uiso 1 1 calc R
C9 C 0.3546(10) -0.4703(8) 1.2432(6) 0.037(2) Uani 1 1 d .
C10 C 0.2773(11) -0.4862(8) 1.1422(7) 0.049(3) Uani 1 1 d .
H10 H 0.2804 -0.5488 1.1027 0.059 Uiso 1 1 calc R
C11 C 0.1953(12) -0.4116(9) 1.0981(7) 0.056(3) Uani 1 1 d .
H11 H 0.1424 -0.4254 1.0300 0.067 Uiso 1 1 calc R
C12 C 0.4420(11) -0.5525(9) 1.2921(7) 0.045(3) Uani 1 1 d .
C13 C 0.5580(14) -0.5180(10) 1.3774(9) 0.079(4) Uani 1 1 d .
H13 H 0.5879 -0.4401 1.4047 0.095 Uiso 1 1 calc R
C14 C 0.6327(15) -0.5967(11) 1.4246(8) 0.090(5) Uani 1 1 d .
H14 H 0.7162 -0.5697 1.4796 0.108 Uiso 1 1 calc R
C15 C 0.5843(12) -0.7156(10) 1.3907(7) 0.053(3) Uani 1 1 d .
C16 C 0.4712(12) -0.7477(9) 1.3027(8) 0.059(3) Uani 1 1 d .
H16 H 0.4403 -0.8257 1.2756 0.070 Uiso 1 1 calc R
C17 C 0.4005(12) -0.6682(9) 1.2522(8) 0.056(3) Uani 1 1 d .
H17 H 0.3253 -0.6929 1.1917 0.068 Uiso 1 1 calc R
C18 C 0.6587(13) -0.8025(10) 1.4472(7) 0.061(3) Uani 1 1 d .
H18A H 0.7556 -0.7615 1.4885 0.074 Uiso 1 1 calc R
H18B H 0.6092 -0.8352 1.4915 0.074 Uiso 1 1 calc R
C19 C 0.5811(13) -1.0105(10) 1.3676(8) 0.061(3) Uani 1 1 d .
H19 H 0.5122 -1.0407 1.3956 0.073 Uiso 1 1 calc R
C20 C 0.6220(13) -1.0678(10) 1.3027(7) 0.056(3) Uani 1 1 d .
H20 H 0.5862 -1.1471 1.2800 0.067 Uiso 1 1 calc R
C21 C 0.7446(12) -0.8926(9) 1.3270(7) 0.046(3) Uani 1 1 d .
C22 C 0.8508(11) -0.7796(8) 1.3194(7) 0.059(3) Uani 1 1 d .
H22A H 0.8002 -0.7209 1.2970 0.089 Uiso 1 1 calc R
H22B H 0.8949 -0.7962 1.2724 0.089 Uiso 1 1 calc R
H22C H 0.9232 -0.7519 1.3839 0.089 Uiso 1 1 calc R
C23 C -0.1033(12) 0.0463(8) 0.6644(7) 0.039(2) Uani 1 1 d .
C24 C -0.0487(10) 0.0233(7) 0.5779(6) 0.035(2) Uani 1 1 d .
C25 C 0.0468(12) 0.1106(8) 0.5519(6) 0.044(3) Uani 1 1 d .
C26 C 0.0957(10) 0.0872(7) 0.4759(6) 0.039(3) Uani 1 1 d .
C27 C 0.3073(10) 0.2658(8) 0.9303(7) 0.032(2) Uani 1 1 d .
C28 C 0.4121(10) 0.3883(8) 0.9627(6) 0.037(2) Uani 1 1 d .
C29 C 0.3658(10) 0.4864(8) 0.9296(6) 0.036(2) Uani 1 1 d .
C30 C 0.4536(10) 0.5969(7) 0.9667(6) 0.038(2) Uani 1 1 d .
N1 N 0.2029(10) -0.0430(7) 0.9361(6) 0.051(2) Uani 1 1 d .
N2 N 0.1644(10) -0.1505(7) 1.0504(6) 0.048(2) Uani 1 1 d .
N3 N 0.6644(10) -0.8975(8) 1.3828(6) 0.052(2) Uani 1 1 d .
N4 N 0.7227(8) -0.9933(7) 1.2752(5) 0.0360(19) Uani 1 1 d .
O1 O -0.0150(7) 0.0438(5) 0.7518(4) 0.0460(18) Uani 1 1 d .
O2 O -0.2187(8) 0.0660(6) 0.6421(5) 0.058(2) Uani 1 1 d .
O3 O 0.3156(7) 0.2061(5) 0.8590(5) 0.0493(18) Uani 1 1 d .
O4 O 0.2304(8) 0.2362(6) 0.9788(5) 0.0519(19) Uani 1 1 d .
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'
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 O3 115.0(3) . .
O1 Zn1 N1 108.3(3) . .
O3 Zn1 N1 110.8(3) . .
O1 Zn1 N4 113.2(3) . 2_647
O3 Zn1 N4 96.6(3) . 2_647
N1 Zn1 N4 112.7(3) . 2_647
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 N2 111.8(9) . .
N1 C2 C1 124.0(10) . .
N2 C2 C1 124.2(11) . .
C4 C3 N1 109.6(10) . .
C4 C3 H3 125.2 . .
N1 C3 H3 125.2 . .
C3 C4 N2 105.7(9) . .
C3 C4 H4 127.1 . .
N2 C4 H4 127.1 . .
N2 C5 C6 111.9(9) . .
N2 C5 H5A 109.2 . .
C6 C5 H5A 109.2 . .
N2 C5 H5B 109.2 . .
C6 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
C11 C6 C7 118.5(8) . .
C11 C6 C5 119.8(9) . .
C7 C6 C5 121.7(9) . .
C8 C7 C6 119.9(9) . .
C8 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C9 C8 C7 122.3(9) . .
C9 C8 H8 118.8 . .
C7 C8 H8 118.8 . .
C8 C9 C10 117.2(8) . .
C8 C9 C12 120.8(8) . .
C10 C9 C12 121.9(8) . .
C9 C10 C11 121.6(9) . .
C9 C10 H10 119.2 . .
C11 C10 H10 119.2 . .
C6 C11 C10 120.4(9) . .
C6 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C13 C12 C17 118.4(9) . .
C13 C12 C9 122.1(9) . .
C17 C12 C9 119.4(9) . .
C12 C13 C14 121.3(11) . .
C12 C13 H13 119.4 . .
C14 C13 H13 119.4 . .
C13 C14 C15 121.0(11) . .
C13 C14 H14 119.5 . .
C15 C14 H14 119.5 . .
C16 C15 C14 116.5(9) . .
C16 C15 C18 122.6(10) . .
C14 C15 C18 120.9(9) . .
C15 C16 C17 122.5(10) . .
C15 C16 H16 118.8 . .
C17 C16 H16 118.8 . .
C12 C17 C16 119.9(10) . .
C12 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
N3 C18 C15 113.7(8) . .
N3 C18 H18A 108.8 . .
C15 C18 H18A 108.8 . .
N3 C18 H18B 108.8 . .
C15 C18 H18B 108.8 . .
H18A C18 H18B 107.7 . .
C20 C19 N3 104.7(11) . .
C20 C19 H19 127.6 . .
N3 C19 H19 127.6 . .
C19 C20 N4 110.8(10) . .
C19 C20 H20 124.6 . .
N4 C20 H20 124.6 . .
N3 C21 N4 113.0(11) . .
N3 C21 C22 124.1(9) . .
N4 C21 C22 122.9(10) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O2 C23 O1 128.5(9) . .
O2 C23 C24 117.3(8) . .
O1 C23 C24 114.2(9) . .
C26 C24 C25 118.6(8) 2_556 .
C26 C24 C23 119.4(9) 2_556 .
C25 C24 C23 122.0(8) . .
C26 C25 C24 120.9(8) . .
C26 C25 Br2 121.4(8) . .
C24 C25 Br2 117.7(7) . .
C25 C26 C24 120.6(9) . 2_556
C25 C26 Br1 121.4(7) . .
C24 C26 Br1 118.0(8) 2_556 .
O4 C27 O3 127.3(9) . .
O4 C27 C28 116.5(8) . .
O3 C27 C28 116.2(9) . .
C30 C28 C29 119.0(8) 2_667 .
C30 C28 C27 120.6(8) 2_667 .
C29 C28 C27 119.9(8) . .
C30 C29 C28 120.3(8) . .
C30 C29 Br4 120.8(6) . .
C28 C29 Br4 118.8(7) . .
C28 C30 C29 120.6(7) 2_667 .
C28 C30 Br3 118.9(6) 2_667 .
C29 C30 Br3 120.5(7) . .
C2 N1 C3 104.8(8) . .
C2 N1 Zn1 133.1(8) . .
C3 N1 Zn1 121.1(8) . .
C2 N2 C4 108.1(9) . .
C2 N2 C5 128.7(10) . .
C4 N2 C5 122.9(9) . .
C21 N3 C19 107.3(9) . .
C21 N3 C18 127.6(10) . .
C19 N3 C18 125.1(10) . .
C21 N4 C20 104.0(9) . .
C21 N4 Zn1 133.5(8) . 2_647
C20 N4 Zn1 122.3(7) . 2_647
C23 O1 Zn1 140.0(7) . .
C27 O3 Zn1 117.0(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.947(7) .
Zn1 O3 1.967(7) .
Zn1 N1 2.004(8) .
Zn1 N4 2.030(8) 2_647
Br1 C26 1.900(10) .
Br2 C25 1.884(8) .
Br3 C30 1.894(8) .
Br4 C29 1.898(9) .
C1 C2 1.476(14) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 N1 1.311(12) .
C2 N2 1.320(11) .
C3 C4 1.342(15) .
C3 N1 1.389(12) .
C3 H3 0.9300 .
C4 N2 1.366(13) .
C4 H4 0.9300 .
C5 N2 1.486(13) .
C5 C6 1.545(12) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C11 1.365(12) .
C6 C7 1.390(12) .
C7 C8 1.369(13) .
C7 H7 0.9300 .
C8 C9 1.363(12) .
C8 H8 0.9300 .
C9 C10 1.377(12) .
C9 C12 1.502(12) .
C10 C11 1.379(12) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.359(13) .
C12 C17 1.380(13) .
C13 C14 1.388(14) .
C13 H13 0.9300 .
C14 C15 1.392(15) .
C14 H14 0.9300 .
C15 C16 1.365(13) .
C15 C18 1.512(13) .
C16 C17 1.390(13) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 N3 1.455(12) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.356(13) .
C19 N3 1.377(14) .
C19 H19 0.9300 .
C20 N4 1.365(13) .
C20 H20 0.9300 .
C21 N3 1.313(12) .
C21 N4 1.316(11) .
C21 C22 1.549(15) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 O2 1.197(11) .
C23 O1 1.280(10) .
C23 C24 1.555(13) .
C24 C26 1.391(11) 2_556
C24 C25 1.399(14) .
C25 C26 1.382(12) .
C26 C24 1.391(11) 2_556
C27 O4 1.212(10) .
C27 O3 1.258(10) .
C27 C28 1.543(12) .
C28 C30 1.377(11) 2_667
C28 C29 1.389(11) .
C29 C30 1.379(12) .
C30 C28 1.377(11) 2_667
N4 Zn1 2.030(8) 2_647
