#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:15:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179565 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/34/4503439.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_4503439
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 H42 N8 O13 Zn2'
_chemical_formula_weight         925.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 99.335(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.935(3)
_cell_length_b                   11.1424(17)
_cell_length_c                   21.448(3)
_cell_measurement_reflns_used    2821
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.04
_cell_measurement_theta_min      2.16
_cell_volume                     4229.4(11)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11909
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.92
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    1.205
_exptl_absorpt_correction_T_max  0.8689
_exptl_absorpt_correction_T_min  0.8123
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0524
_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)+(0.0879P)²+1.6007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                2716
_reflns_number_total             4336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg7011217-file004.cif
_cod_data_source_block           070430cm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4503439
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7077(3) 0.5848(5) 0.7273(2) 0.0687(13) Uani 1 1 d . . .
H1 H 0.7414 0.5468 0.7050 0.082 Uiso 1 1 calc R . .
C2 C 0.6092(4) 0.6623(9) 0.7526(3) 0.148(4) Uani 1 1 d . . .
H2 H 0.5601 0.6906 0.7505 0.178 Uiso 1 1 calc R . .
C3 C 0.6629(6) 0.6671(8) 0.8035(3) 0.154(4) Uani 1 1 d . . .
H3 H 0.6577 0.6970 0.8430 0.185 Uiso 1 1 calc R . .
C4 C 0.7983(4) 0.5987(8) 0.8287(3) 0.125(3) Uani 1 1 d . . .
H4A H 0.8022 0.6495 0.8658 0.150 Uiso 1 1 calc R . .
H4B H 0.8394 0.6192 0.8063 0.150 Uiso 1 1 calc R . .
C5 C 0.8053(4) 0.4693(9) 0.8488(4) 0.136(3) Uani 1 1 d . . .
H5A H 0.8000 0.4173 0.8121 0.163 Uiso 1 1 calc R . .
H5B H 0.8543 0.4548 0.8743 0.163 Uiso 1 1 calc R . .
C6 C 0.7408(3) 0.3271(7) 0.8970(4) 0.108(2) Uani 1 1 d . . .
H6A H 0.7878 0.2974 0.9208 0.130 Uiso 1 1 calc R . .
H6B H 0.7299 0.2820 0.8579 0.130 Uiso 1 1 calc R . .
C7 C 0.6787(3) 0.3109(6) 0.9342(3) 0.0880(17) Uani 1 1 d . . .
H7A H 0.6747 0.2266 0.9444 0.106 Uiso 1 1 calc R . .
H7B H 0.6907 0.3549 0.9736 0.106 Uiso 1 1 calc R . .
C8 C 0.5679(2) 0.4482(4) 0.9150(2) 0.0576(11) Uani 1 1 d . . .
H8 H 0.5838 0.4985 0.9492 0.069 Uiso 1 1 calc R . .
C9 C 0.5033(3) 0.3691(5) 0.8335(2) 0.0751(15) Uani 1 1 d . . .
H9 H 0.4650 0.3542 0.7997 0.090 Uiso 1 1 calc R . .
C10 C 0.5655(3) 0.3024(5) 0.8488(2) 0.0800(15) Uani 1 1 d . . .
H10 H 0.5782 0.2342 0.8278 0.096 Uiso 1 1 calc R . .
C11 C 0.7069(2) 0.4549(4) 0.5696(2) 0.0526(10) Uani 1 1 d . . .
C12 C 0.7292(2) 0.3487(4) 0.53287(17) 0.0435(9) Uani 1 1 d . . .
C13 C 0.6762(2) 0.2649(4) 0.50806(19) 0.0510(10) Uani 1 1 d . . .
H13 H 0.6261 0.2745 0.5133 0.061 Uiso 1 1 calc R . .
C14 C 0.8035(2) 0.3322(4) 0.5242(2) 0.0552(11) Uani 1 1 d . . .
H14 H 0.8400 0.3880 0.5407 0.066 Uiso 1 1 calc R . .
C15 C 0.5217(2) 0.7919(4) 0.5816(2) 0.0571(11) Uani 1 1 d . . .
C16 C 0.5094(2) 0.8998(4) 0.5393(2) 0.0503(10) Uani 1 1 d . . .
C17 C 0.4949(2) 1.0116(4) 0.5631(2) 0.0582(11) Uani 1 1 d . . .
H17 H 0.4918 1.0200 0.6058 0.070 Uiso 1 1 calc R . .
C18 C 0.5149(2) 0.8899(4) 0.4759(2) 0.0583(11) Uani 1 1 d . . .
H18 H 0.5253 0.8156 0.4594 0.070 Uiso 1 1 calc R . .
N1 N 0.6373(2) 0.6095(4) 0.70420(17) 0.0678(11) Uani 1 1 d . . .
N2 N 0.7246(3) 0.6214(5) 0.7870(2) 0.0862(14) Uani 1 1 d . . .
N3 N 0.6063(2) 0.3525(4) 0.90020(16) 0.0613(10) Uani 1 1 d . . .
N4 N 0.5046(2) 0.4623(3) 0.87491(16) 0.0540(9) Uani 1 1 d . . .
O1 O 0.63725(17) 0.4654(3) 0.57014(16) 0.0728(10) Uani 1 1 d . . .
O2 O 0.75546(19) 0.5261(3) 0.59454(18) 0.0830(11) Uani 1 1 d . . .
O3 O 0.55501(17) 0.7038(3) 0.56050(14) 0.0653(8) Uani 1 1 d . . .
O4 O 0.5006(2) 0.7921(3) 0.63389(18) 0.0825(10) Uani 1 1 d . . .
O5 O 0.7477(3) 0.4468(5) 0.8840(3) 0.1212(17) Uani 1 1 d . . .
O6 O 0.1269(4) 0.4438(9) 0.2972(4) 0.091(4) Uani 0.498(14) 1 d P A 1
O7 O 0.0000 0.5710(12) 0.2500 0.261(7) Uani 1 2 d S . .
O6' O 0.1128(5) 0.5394(10) 0.3267(4) 0.104(4) Uani 0.502(14) 1 d P A 2
Zn1 Zn 0.58229(3) 0.57248(4) 0.61813(2) 0.0507(2) 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'
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
N1 C1 N2 110.8(5) . .
N1 C1 H1 124.6 . .
N2 C1 H1 124.6 . .
C3 C2 N1 109.5(6) . .
C3 C2 H2 125.2 . .
N1 C2 H2 125.2 . .
N2 C3 C2 106.9(6) . .
N2 C3 H3 126.6 . .
C2 C3 H3 126.6 . .
N2 C4 C5 111.0(5) . .
N2 C4 H4A 109.4 . .
C5 C4 H4A 109.4 . .
N2 C4 H4B 109.4 . .
C5 C4 H4B 109.4 . .
H4A C4 H4B 108.0 . .
O5 C5 C4 107.0(7) . .
O5 C5 H5A 110.3 . .
C4 C5 H5A 110.3 . .
O5 C5 H5B 110.3 . .
C4 C5 H5B 110.3 . .
H5A C5 H5B 108.6 . .
O5 C6 C7 109.2(5) . .
O5 C6 H6A 109.8 . .
C7 C6 H6A 109.8 . .
O5 C6 H6B 109.8 . .
C7 C6 H6B 109.8 . .
H6A C6 H6B 108.3 . .
N3 C7 C6 112.2(4) . .
N3 C7 H7A 109.2 . .
C6 C7 H7A 109.2 . .
N3 C7 H7B 109.2 . .
C6 C7 H7B 109.2 . .
H7A C7 H7B 107.9 . .
N4 C8 N3 111.3(4) . .
N4 C8 H8 124.4 . .
N3 C8 H8 124.4 . .
C10 C9 N4 109.8(4) . .
C10 C9 H9 125.1 . .
N4 C9 H9 125.1 . .
C9 C10 N3 107.0(4) . .
C9 C10 H10 126.5 . .
N3 C10 H10 126.5 . .
O2 C11 O1 124.7(4) . .
O2 C11 C12 120.1(4) . .
O1 C11 C12 115.2(4) . .
C13 C12 C14 118.5(4) . .
C13 C12 C11 120.5(4) . .
C14 C12 C11 121.0(4) . .
C14 C13 C12 120.6(4) 7_656 .
C14 C13 H13 119.7 7_656 .
C12 C13 H13 119.7 . .
C13 C14 C12 120.9(4) 7_656 .
C13 C14 H14 119.5 7_656 .
C12 C14 H14 119.5 . .
O4 C15 O3 123.6(4) . .
O4 C15 C16 120.5(4) . .
O3 C15 C16 115.9(4) . .
C18 C16 C17 118.7(4) . .
C18 C16 C15 120.2(4) . .
C17 C16 C15 121.0(4) . .
C18 C17 C16 120.4(4) 5_676 .
C18 C17 H17 119.8 5_676 .
C16 C17 H17 119.8 . .
C17 C18 C16 120.8(4) 5_676 .
C17 C18 H18 119.6 5_676 .
C16 C18 H18 119.6 . .
C1 N1 C2 104.9(5) . .
C1 N1 Zn1 127.6(3) . .
C2 N1 Zn1 127.5(4) . .
C3 N2 C1 107.9(5) . .
C3 N2 C4 127.2(6) . .
C1 N2 C4 124.5(6) . .
C8 N3 C10 107.1(4) . .
C8 N3 C7 126.0(4) . .
C10 N3 C7 127.0(5) . .
C8 N4 C9 104.8(4) . .
C8 N4 Zn1 128.4(3) . 2_656
C9 N4 Zn1 125.7(3) . 2_656
C11 O1 Zn1 130.7(3) . .
C15 O3 Zn1 116.4(3) . .
C6 O5 C5 112.6(6) . .
O3 Zn1 O1 102.95(15) . .
O3 Zn1 N1 118.29(16) . .
O1 Zn1 N1 113.61(15) . .
O3 Zn1 N4 113.12(14) . 2_656
O1 Zn1 N4 97.47(15) . 2_656
N1 Zn1 N4 109.37(16) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.309(6) .
C1 N2 1.331(6) .
C1 H1 0.9300 .
C2 C3 1.335(9) .
C2 N1 1.358(7) .
C2 H2 0.9300 .
C3 N2 1.318(9) .
C3 H3 0.9300 .
C4 N2 1.493(7) .
C4 C5 1.505(10) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 O5 1.398(8) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 O5 1.372(8) .
C6 C7 1.482(8) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 N3 1.458(6) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 N4 1.318(5) .
C8 N3 1.336(5) .
C8 H8 0.9300 .
C9 C10 1.336(7) .
C9 N4 1.364(6) .
C9 H9 0.9300 .
C10 N3 1.342(6) .
C10 H10 0.9300 .
C11 O2 1.234(5) .
C11 O1 1.257(5) .
C11 C12 1.511(6) .
C12 C13 1.376(5) .
C12 C14 1.387(5) .
C13 C14 1.366(5) 7_656
C13 H13 0.9300 .
C14 C13 1.366(5) 7_656
C14 H14 0.9300 .
C15 O4 1.241(5) .
C15 O3 1.270(5) .
C15 C16 1.500(6) .
C16 C18 1.385(6) .
C16 C17 1.388(6) .
C17 C18 1.373(7) 5_676
C17 H17 0.9300 .
C18 C17 1.373(7) 5_676
C18 H18 0.9300 .
N1 Zn1 1.990(4) .
N4 Zn1 2.008(4) 2_656
O1 Zn1 1.945(3) .
O3 Zn1 1.926(3) .
Zn1 N4 2.008(4) 2_656
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
N1 C2 C3 N2 1.8(11) .
N2 C4 C5 O5 -62.6(8) .
O5 C6 C7 N3 60.4(7) .
N4 C9 C10 N3 0.3(6) .
O2 C11 C12 C13 176.1(4) .
O1 C11 C12 C13 -6.3(6) .
O2 C11 C12 C14 -2.8(7) .
O1 C11 C12 C14 174.7(4) .
C14 C12 C13 C14 0.1(7) 7_656
C11 C12 C13 C14 -178.9(4) 7_656
C13 C12 C14 C13 -0.1(7) 7_656
C11 C12 C14 C13 178.9(4) 7_656
O4 C15 C16 C18 -163.6(4) .
O3 C15 C16 C18 17.2(6) .
O4 C15 C16 C17 18.5(6) .
O3 C15 C16 C17 -160.7(4) .
C18 C16 C17 C18 0.9(7) 5_676
C15 C16 C17 C18 178.8(4) 5_676
C17 C16 C18 C17 -0.9(7) 5_676
C15 C16 C18 C17 -178.8(4) 5_676
N2 C1 N1 C2 -1.0(7) .
N2 C1 N1 Zn1 -178.9(3) .
C3 C2 N1 C1 -0.5(10) .
C3 C2 N1 Zn1 177.4(6) .
C2 C3 N2 C1 -2.4(10) .
C2 C3 N2 C4 -175.1(7) .
N1 C1 N2 C3 2.2(8) .
N1 C1 N2 C4 175.1(5) .
C5 C4 N2 C3 98.7(10) .
C5 C4 N2 C1 -72.9(8) .
N4 C8 N3 C10 -0.6(5) .
N4 C8 N3 C7 179.8(4) .
C9 C10 N3 C8 0.2(6) .
C9 C10 N3 C7 179.8(5) .
C6 C7 N3 C8 -111.2(6) .
C6 C7 N3 C10 69.3(8) .
N3 C8 N4 C9 0.8(5) .
N3 C8 N4 Zn1 169.0(3) 2_656
C10 C9 N4 C8 -0.7(6) .
C10 C9 N4 Zn1 -169.3(4) 2_656
O2 C11 O1 Zn1 -11.2(7) .
C12 C11 O1 Zn1 171.5(3) .
O4 C15 O3 Zn1 -6.6(6) .
C16 C15 O3 Zn1 172.6(3) .
C7 C6 O5 C5 -179.9(5) .
C4 C5 O5 C6 170.7(6) .
C15 O3 Zn1 O1 -176.0(3) .
C15 O3 Zn1 N1 -49.8(4) .
C15 O3 Zn1 N4 80.0(3) 2_656
C11 O1 Zn1 O3 95.3(4) .
C11 O1 Zn1 N1 -33.8(5) .
C11 O1 Zn1 N4 -148.8(4) 2_656
C1 N1 Zn1 O3 -110.4(4) .
C2 N1 Zn1 O3 72.2(7) .
C1 N1 Zn1 O1 10.5(5) .
C2 N1 Zn1 O1 -167.0(6) .
C1 N1 Zn1 N4 118.2(5) 2_656
C2 N1 Zn1 N4 -59.3(7) 2_656
