#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:15:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179565 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/34/4503438.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_4503438
loop_
_publ_author_name
'Qi, Yan'
'Che, Yunxia'
'Luo, Feng'
'Batten, Stuart R.'
'Liu, Yang'
'Zheng, Jimin'
_publ_section_title
;
 A Variety of 1D to 3D Metal−Organic Coordination Architectures
 Assembled with
 1,1′-(2,2′-Oxybis(ethane-2,1-diyl))bis(1H-imidazole)
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1654
_journal_paper_doi               10.1021/cg7011217
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C36 H32 N12 O18 Zn2'
_chemical_formula_weight         1051.48
_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                100.51(3)
_cell_angle_beta                 101.15(3)
_cell_angle_gamma                112.01(3)
_cell_formula_units_Z            1
_cell_length_a                   9.4863(19)
_cell_length_b                   10.932(2)
_cell_length_c                   11.247(2)
_cell_measurement_reflns_used    4360
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.03
_cell_volume                     1018.4(5)
_computing_cell_refinement       'RAXIS-RAPID Auto(Rigaku, 2004)'
_computing_data_collection       'RAXIS-RAPID Auto(Rigaku, 2004)'
_computing_data_reduction        'CrystalStructure(Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'rigaku r-axis rapid IP area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10005
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  0.8088
_exptl_absorpt_correction_T_min  0.7713
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            COlorless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.056(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.142
_refine_ls_shift/su_mean         0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1269P)²+0.5332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2027
_refine_ls_wR_factor_ref         0.2175
_reflns_number_gt                3554
_reflns_number_total             4628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg7011217-file003.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'refu' changed to
'refU' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1018.4(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4503438
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
C2 C 0.9163(8) 0.8090(8) -0.0032(8) 0.081(2) Uani 1 1 d .
H2A H 1.0199 0.8643 -0.0103 0.097 Uiso 1 1 calc R
H2B H 0.8957 0.7129 -0.0307 0.097 Uiso 1 1 calc R
C3 C 0.5907(8) 0.7650(6) -0.2641(8) 0.0791(18) Uani 1 1 d .
H3A H 0.5396 0.6989 -0.3469 0.095 Uiso 1 1 calc R
H3B H 0.5199 0.7398 -0.2121 0.095 Uiso 1 1 calc R
C4 C 0.7395(8) 0.7571(6) -0.2076(7) 0.0715(16) Uani 1 1 d .
H4A H 0.7203 0.6622 -0.2139 0.086 Uiso 1 1 calc R
H4B H 0.8170 0.7938 -0.2517 0.086 Uiso 1 1 calc R
C5 C 0.6287(6) 1.0075(5) -0.1869(6) 0.0576(12) Uani 1 1 d .
H5 H 0.6134 1.0024 -0.1085 0.069 Uiso 1 1 calc R
C6 C 0.6270(5) 0.7863(6) 0.1207(6) 0.0580(12) Uani 1 1 d .
H6 H 0.6254 0.8637 0.0983 0.070 Uiso 1 1 calc R
C7 C 0.0297(5) 0.4174(5) 0.3005(4) 0.0490(10) Uani 1 1 d .
C8 C 0.0889(5) 0.5378(5) 0.2461(4) 0.0480(10) Uani 1 1 d .
C9 C -0.1545(8) 0.1942(6) 0.2971(6) 0.0694(15) Uani 1 1 d .
H9 H -0.2494 0.1164 0.2579 0.083 Uiso 1 1 calc R
C10 C 0.9128(6) 0.8454(7) 0.1298(7) 0.0728(17) Uani 1 1 d .
H10A H 0.9949 0.8314 0.1840 0.087 Uiso 1 1 calc R
H10B H 0.9340 0.9417 0.1567 0.087 Uiso 1 1 calc R
C11 C -0.2159(6) 0.2764(6) 0.1121(5) 0.0534(11) Uani 1 1 d .
C12 C -0.1107(6) 0.2996(5) 0.2399(5) 0.0525(11) Uani 1 1 d .
C13 C 0.1210(8) 0.4236(7) 0.4152(6) 0.0690(15) Uani 1 1 d .
C14 C 0.7117(8) 0.6395(8) 0.1688(9) 0.092(2) Uani 1 1 d .
H14 H 0.7755 0.5946 0.1881 0.110 Uiso 1 1 calc R
C15 C 0.0792(11) 0.3188(9) 0.4712(6) 0.088(2) Uani 1 1 d .
H15 H 0.1431 0.3255 0.5483 0.106 Uiso 1 1 calc R
C16 C 0.6795(9) 1.0833(7) -0.3446(6) 0.0784(17) Uani 1 1 d .
H16 H 0.7065 1.1422 -0.3949 0.094 Uiso 1 1 calc R
C17 C 0.6473(10) 0.9508(8) -0.3774(7) 0.090(2) Uani 1 1 d .
H17 H 0.6467 0.9006 -0.4539 0.108 Uiso 1 1 calc R
C18 C 0.5566(8) 0.5957(9) 0.1628(11) 0.110(3) Uani 1 1 d .
H18 H 0.4941 0.5130 0.1754 0.133 Uiso 1 1 calc R
C19 C -0.0611(11) 0.2028(8) 0.4093(7) 0.084(2) Uani 1 1 d .
N1 N 0.259(2) 0.5145(18) 0.4692(11) 0.180(5) Uani 1 1 d .
N2 N -0.079(2) 0.0965(14) 0.4636(12) 0.176(6) Uani 1 1 d .
N3 N 0.5059(5) 0.6907(5) 0.1357(5) 0.0578(10) Uani 1 1 d .
N4 N 0.7555(4) 0.7593(5) 0.1417(4) 0.0561(10) Uani 1 1 d .
N5 N 0.6666(5) 1.1207(4) -0.2243(4) 0.0567(10) Uani 1 1 d .
N6 N 0.6151(6) 0.9014(5) -0.2767(5) 0.0645(11) Uani 1 1 d .
O1 O 0.0312(4) 0.6211(4) 0.2527(4) 0.0657(10) Uani 1 1 d .
O2 O 0.2054(4) 0.5444(4) 0.2020(4) 0.0558(8) Uani 1 1 d .
O3 O 0.2848(19) 0.6424(14) 0.4787(15) 0.244(7) Uani 1 1 d .
O4 O 0.3663(18) 0.4815(16) 0.5156(18) 0.294(10) Uani 1 1 d .
O5 O 0.7964(6) 0.8343(5) -0.0803(5) 0.0785(12) Uani 1 1 d .
O6 O -0.1558(4) 0.3548(4) 0.0473(3) 0.0559(8) Uani 1 1 d .
O7 O -0.3507(5) 0.1826(5) 0.0747(5) 0.0818(13) Uani 1 1 d .
O8 O 0.011(2) 0.1008(13) 0.5563(12) 0.274(9) Uani 1 1 d .
O9 O -0.1975(19) -0.0113(13) 0.4072(12) 0.225(7) Uani 1 1 d .
Zn1 Zn 0.29194(5) 0.69154(5) 0.12414(5) 0.0478(3) 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'
O O 0.0106 0.0060 '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
O5 C2 C10 108.1(5) . .
N6 C3 C4 112.9(5) . .
O5 C4 C3 108.0(5) . .
N5 C5 N6 111.3(5) . .
N3 C6 N4 111.4(4) . .
C12 C7 C13 118.2(5) . .
C12 C7 C8 123.4(4) . .
C13 C7 C8 118.4(5) . .
O1 C8 O2 126.2(4) . .
O1 C8 C7 120.3(4) . .
O2 C8 C7 113.4(4) . .
C19 C9 C12 121.2(6) . .
N4 C10 C2 110.3(6) . .
O7 C11 O6 124.0(5) . .
O7 C11 C12 119.6(4) . .
O6 C11 C12 116.4(4) . .
C9 C12 C7 119.1(5) . .
C9 C12 C11 117.2(5) . .
C7 C12 C11 123.6(4) . .
N1 C13 C15 112.8(8) . .
N1 C13 C7 123.6(8) . .
C15 C13 C7 122.8(7) . .
N4 C14 C18 106.6(5) . .
C13 C15 C19 118.0(6) . .
C17 C16 N5 109.6(6) . .
C16 C17 N6 107.1(6) . .
N3 C18 C14 109.5(6) . .
C9 C19 C15 120.6(6) . .
C9 C19 N2 125.8(10) . .
C15 C19 N2 112.9(9) . .
O3 N1 C13 118.1(12) . .
O3 N1 O4 122.0(17) . .
C13 N1 O4 119.8(15) . .
O8 N2 O9 119.3(12) . .
O8 N2 C19 125.6(14) . .
O9 N2 C19 115.1(13) . .
C6 N3 C18 105.4(4) . .
C6 N3 Zn1 125.7(3) . .
C18 N3 Zn1 128.8(4) . .
C14 N4 C6 107.0(4) . .
C14 N4 C10 127.4(4) . .
C6 N4 C10 125.5(4) . .
C5 N5 C16 105.3(5) . .
C5 N5 Zn1 127.3(4) . 2_675
C16 N5 Zn1 127.3(4) . 2_675
C5 N6 C17 106.6(5) . .
C5 N6 C3 126.4(6) . .
C17 N6 C3 126.6(6) . .
C8 O2 Zn1 118.4(3) . .
C4 O5 C2 115.0(5) . .
C11 O6 Zn1 114.3(3) . 2_565
O2 Zn1 O6 110.16(15) . 2_565
O2 Zn1 N5 114.96(17) . 2_675
O6 Zn1 N5 110.85(16) 2_565 2_675
O2 Zn1 N3 98.78(15) . .
O6 Zn1 N3 115.39(17) 2_565 .
N5 Zn1 N3 106.30(19) 2_675 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 O5 1.438(7) .
C2 C10 1.486(10) .
C3 N6 1.458(7) .
C3 C4 1.472(9) .
C4 O5 1.404(9) .
C5 N5 1.323(6) .
C5 N6 1.339(8) .
C6 N3 1.296(6) .
C6 N4 1.346(6) .
C7 C12 1.393(7) .
C7 C13 1.383(7) .
C7 C8 1.515(6) .
C8 O1 1.224(6) .
C8 O2 1.280(6) .
C9 C19 1.360(10) .
C9 C12 1.388(7) .
C10 N4 1.484(6) .
C11 O7 1.231(6) .
C11 O6 1.271(6) .
C11 C12 1.499(7) .
C13 N1 1.251(17) .
C13 C15 1.373(9) .
C14 N4 1.330(8) .
C14 C18 1.349(8) .
C15 C19 1.385(12) .
C16 C17 1.327(10) .
C16 N5 1.383(8) .
C17 N6 1.378(9) .
C18 N3 1.356(7) .
C19 N2 1.379(11) .
N1 O3 1.306(16) .
N1 O4 1.257(15) .
N2 O8 1.193(15) .
N2 O9 1.229(15) .
N3 Zn1 2.012(4) .
N5 Zn1 2.004(5) 2_675
O2 Zn1 1.957(3) .
O6 Zn1 1.957(4) 2_565
Zn1 O6 1.957(4) 2_565
Zn1 N5 2.004(5) 2_675
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_4
N6 C3 C4 O5 69.3(8) .
C12 C7 C8 O1 78.4(7) .
C13 C7 C8 O1 -102.8(6) .
C12 C7 C8 O2 -105.2(5) .
C13 C7 C8 O2 73.7(6) .
O5 C2 C10 N4 60.8(7) .
C19 C9 C12 C7 -1.6(9) .
C19 C9 C12 C11 175.9(6) .
C13 C7 C12 C9 0.7(8) .
C8 C7 C12 C9 179.6(5) .
C13 C7 C12 C11 -176.5(5) .
C8 C7 C12 C11 2.4(7) .
O7 C11 C12 C9 15.8(8) .
O6 C11 C12 C9 -162.2(5) .
O7 C11 C12 C7 -166.9(5) .
O6 C11 C12 C7 15.1(7) .
C12 C7 C13 N1 169.5(10) .
C8 C7 C13 N1 -9.4(12) .
C12 C7 C13 C15 0.2(9) .
C8 C7 C13 C15 -178.8(6) .
N1 C13 C15 C19 -170.7(10) .
C7 C13 C15 C19 -0.3(11) .
N5 C16 C17 N6 -0.8(9) .
N4 C14 C18 N3 -1.8(12) .
C12 C9 C19 C15 1.5(11) .
C12 C9 C19 N2 -168.5(10) .
C13 C15 C19 C9 -0.6(11) .
C13 C15 C19 N2 170.7(9) .
C15 C13 N1 O3 -142.2(13) .
C7 C13 N1 O3 47.5(19) .
C15 C13 N1 O4 35.8(19) .
C7 C13 N1 O4 -134.5(15) .
C9 C19 N2 O8 173.0(15) .
C15 C19 N2 O8 2(2) .
C9 C19 N2 O9 -5(2) .
C15 C19 N2 O9 -175.8(14) .
N4 C6 N3 C18 -2.3(8) .
N4 C6 N3 Zn1 176.4(4) .
C14 C18 N3 C6 2.5(11) .
C14 C18 N3 Zn1 -176.1(6) .
C18 C14 N4 C6 0.4(10) .
C18 C14 N4 C10 -176.8(8) .
N3 C6 N4 C14 1.2(8) .
N3 C6 N4 C10 178.5(6) .
C2 C10 N4 C14 91.3(8) .
C2 C10 N4 C6 -85.3(7) .
N6 C5 N5 C16 -0.8(6) .
N6 C5 N5 Zn1 -177.7(3) 2_675
C17 C16 N5 C5 1.0(8) .
C17 C16 N5 Zn1 177.9(5) 2_675
N5 C5 N6 C17 0.3(7) .
N5 C5 N6 C3 173.4(5) .
C16 C17 N6 C5 0.3(8) .
C16 C17 N6 C3 -172.8(6) .
C4 C3 N6 C5 -83.7(8) .
C4 C3 N6 C17 88.0(9) .
O1 C8 O2 Zn1 -5.4(7) .
C7 C8 O2 Zn1 178.4(3) .
C3 C4 O5 C2 164.4(5) .
C10 C2 O5 C4 -155.3(5) .
O7 C11 O6 Zn1 -3.2(7) 2_565
C12 C11 O6 Zn1 174.7(3) 2_565
C8 O2 Zn1 O6 -78.7(4) 2_565
C8 O2 Zn1 N5 47.4(4) 2_675
C8 O2 Zn1 N3 160.1(4) .
C6 N3 Zn1 O2 -165.4(5) .
C18 N3 Zn1 O2 13.0(8) .
C6 N3 Zn1 O6 77.3(5) 2_565
C18 N3 Zn1 O6 -104.4(8) 2_565
C6 N3 Zn1 N5 -46.0(5) 2_675
C18 N3 Zn1 N5 132.3(8) 2_675
