#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:14:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179564 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/33/4503378.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_4503378
loop_
_publ_author_name
'Schaate, Andreas'
'Klingelhöfer, Stefan'
'Behrens, Peter'
'Wiebcke, Michael'
_publ_section_title
;
 Two Zinc(II) Coordination Polymers Constructed with Rigid
 1,4-Benzenedicarboxylate and Flexible
 1,4-Bis(imidazol-1-ylmethyl)-2,3,5,6-tetramethylbenzene Linkers: From
 Interpenetrating Layers to Templated 3D Frameworks
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3200
_journal_paper_doi               10.1021/cg701041k
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C17 H15 N2 O4 Zn, C4 H3 O2'
_chemical_formula_sum            'C21 H18 N2 O6 Zn'
_chemical_formula_weight         459.74
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.21(3)
_cell_angle_beta                 78.64(3)
_cell_angle_gamma                77.46(4)
_cell_formula_units_Z            2
_cell_length_a                   8.473(3)
_cell_length_b                   10.154(3)
_cell_length_c                   13.397(3)
_cell_measurement_temperature    298
_cell_volume                     1036.1(6)
_computing_cell_refinement       'IPDS software (STOE)'
_computing_data_collection       'IPDS software (STOE)'
_computing_data_reduction        'IPDS software (STOE)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       psi-scan
_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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24605
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_T_max  0.8850
_exptl_absorpt_correction_T_min  0.8356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0304
_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)+(0.0235P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                3425
_reflns_number_total             4804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg701041k-file001.cif
_cod_data_source_block           2
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4503378
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
Zn Zn 0.05663(3) 0.56485(2) 0.841776(19) 0.02632(7) Uani 1 1 d .
N1 N -0.1657(2) 0.65753(19) 0.80511(14) 0.0380(4) Uani 1 1 d .
C2 C -0.2735(3) 0.7338(3) 0.8562(2) 0.0536(7) Uani 1 1 d .
H2 H -0.2552 0.7477 0.9175 0.064 Uiso 1 1 calc R
N3 N -0.4083(2) 0.7880(2) 0.81237(15) 0.0420(5) Uani 1 1 d .
C4 C -0.3872(4) 0.7478(5) 0.7252(3) 0.1077(16) Uani 1 1 d .
H4 H -0.4615 0.7709 0.6763 0.129 Uiso 1 1 calc R
C5 C -0.2385(4) 0.6679(4) 0.7218(3) 0.0922(13) Uani 1 1 d .
H5 H -0.1930 0.6261 0.6694 0.111 Uiso 1 1 calc R
C6 C -0.5566(3) 0.8738(3) 0.8504(2) 0.0490(6) Uani 1 1 d .
H6A H -0.6388 0.8136 0.8855 0.059 Uiso 1 1 calc R
H6B H -0.5980 0.9500 0.7891 0.059 Uiso 1 1 calc R
C7 C -0.5230(3) 0.9374(2) 0.92895(19) 0.0418(6) Uani 1 1 d .
C8 C -0.4759(3) 1.0729(3) 0.88778(19) 0.0454(6) Uani 1 1 d .
C9 C -0.5456(3) 0.8627(2) 1.0404(2) 0.0446(6) Uani 1 1 d .
C10 C -0.4435(4) 1.1486(3) 0.7671(2) 0.0746(9) Uani 1 1 d .
H10A H -0.4331 1.0813 0.7304 0.089 Uiso 1 1 calc R
H10B H -0.3445 1.1882 0.7502 0.089 Uiso 1 1 calc R
H10C H -0.5325 1.2245 0.7438 0.089 Uiso 1 1 calc R
C11 C -0.5865(4) 0.7113(3) 1.0857(2) 0.0653(8) Uani 1 1 d .
H11A H -0.5863 0.6786 1.0270 0.078 Uiso 1 1 calc R
H11B H -0.6923 0.7112 1.1276 0.078 Uiso 1 1 calc R
H11C H -0.5065 0.6485 1.1310 0.078 Uiso 1 1 calc R
O12 O 0.10287(18) 0.68771(14) 0.91435(11) 0.0366(4) Uani 1 1 d .
C13 C 0.0135(2) 0.71804(19) 0.99246(15) 0.0267(4) Uani 1 1 d .
O14 O -0.07341(19) 0.63648(14) 1.06617(12) 0.0391(4) Uani 1 1 d .
C15 C 0.0061(2) 0.86516(18) 0.99596(15) 0.0240(4) Uani 1 1 d .
C16 C 0.0463(2) 0.97632(19) 0.90227(15) 0.0286(5) Uani 1 1 d .
H16 H 0.0764 0.9600 0.8367 0.034 Uiso 1 1 calc R
C17 C 0.0418(3) 1.1114(2) 0.90555(15) 0.0296(5) Uani 1 1 d .
H17 H 0.0704 1.1859 0.8428 0.035 Uiso 1 1 calc R
O18 O 0.24455(18) 0.57106(15) 0.73216(11) 0.0383(4) Uani 1 1 d .
C19 C 0.2278(3) 0.5116(2) 0.66656(16) 0.0325(5) Uani 1 1 d .
O20 O 0.1040(2) 0.46161(18) 0.67306(12) 0.0458(4) Uani 1 1 d .
C21 C 0.3685(3) 0.5065(2) 0.57965(15) 0.0302(5) Uani 1 1 d .
C22 C 0.3491(3) 0.4807(2) 0.48900(17) 0.0420(6) Uani 1 1 d .
H22 H 0.2477 0.4674 0.4811 0.050 Uiso 1 1 calc R
C23 C 0.5199(3) 0.5253(2) 0.59011(16) 0.0405(5) Uani 1 1 d .
H23 H 0.5342 0.5423 0.6511 0.049 Uiso 1 1 calc R
O24 O -0.0193(3) 0.7148(2) 0.40352(17) 0.0654(6) Uani 1 1 d .
H24 H -0.058(4) 0.668(3) 0.378(2) 0.079 Uiso 1 1 d .
C25 C -0.1156(4) 0.8361(3) 0.40132(19) 0.0502(6) Uani 1 1 d .
O26 O -0.2406(3) 0.8756(2) 0.36328(18) 0.0782(7) Uani 1 1 d .
C27 C -0.0529(3) 0.9202(2) 0.45201(19) 0.0478(6) Uani 1 1 d .
C28 C 0.0948(4) 0.8749(3) 0.4912(2) 0.0649(8) Uani 1 1 d .
H28 H 0.1598 0.7912 0.4849 0.078 Uiso 1 1 calc R
C29 C 0.1471(4) 0.9533(3) 0.5398(3) 0.0688(9) Uani 1 1 d .
H29 H 0.2464 0.9210 0.5674 0.083 Uiso 1 1 calc 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'
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
O18 Zn O14 104.28(7) . 2_567
O18 Zn O12 101.35(7) . .
O14 Zn O12 112.50(6) 2_567 .
O18 Zn N1 122.34(7) . .
O14 Zn N1 114.49(8) 2_567 .
O12 Zn N1 101.15(7) . .
C2 N1 C5 103.75(19) . .
C2 N1 Zn 126.12(15) . .
C5 N1 Zn 129.98(15) . .
N3 C2 N1 113.56(19) . .
N3 C2 H2 123.2 . .
N1 C2 H2 123.2 . .
C2 N3 C4 105.63(19) . .
C2 N3 C6 128.07(18) . .
C4 N3 C6 126.3(2) . .
N3 C4 C5 107.2(2) . .
N3 C4 H4 126.4 . .
C5 C4 H4 126.4 . .
N1 C5 C4 109.8(2) . .
N1 C5 H5 125.1 . .
C4 C5 H5 125.1 . .
N3 C6 C7 112.15(18) . .
N3 C6 H6A 109.2 . .
C7 C6 H6A 109.2 . .
N3 C6 H6B 109.2 . .
C7 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
C8 C7 C9 121.2(2) . .
C8 C7 C6 118.8(2) . .
C9 C7 C6 119.9(2) . .
C7 C8 C9 119.5(2) . 2_477
C7 C8 C10 120.5(2) . .
C9 C8 C10 119.9(3) 2_477 .
C7 C9 C8 119.2(2) . 2_477
C7 C9 C11 121.5(2) . .
C8 C9 C11 119.2(2) 2_477 .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 O12 Zn 125.73(14) . .
O14 C13 O12 125.34(17) . .
O14 C13 C15 117.15(16) . .
O12 C13 C15 117.48(18) . .
C13 O14 Zn 138.43(13) . 2_567
C16 C15 C17 120.46(16) . 2_577
C16 C15 C13 120.21(15) . .
C17 C15 C13 119.33(17) 2_577 .
C17 C16 C15 120.32(16) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C16 C17 C15 119.21(18) . 2_577
C16 C17 H17 120.4 . .
C15 C17 H17 120.4 2_577 .
C19 O18 Zn 111.03(14) . .
O20 C19 O18 122.82(18) . .
O20 C19 C21 121.44(17) . .
O18 C19 C21 115.7(2) . .
C23 C21 C22 119.03(18) . .
C23 C21 C19 120.37(17) . .
C22 C21 C19 120.6(2) . .
C21 C22 C23 120.1(2) . 2_666
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 2_666 .
C21 C23 C22 120.82(19) . 2_666
C21 C23 H23 119.6 . .
C22 C23 H23 119.6 2_666 .
C25 O24 H24 112(2) . .
O26 C25 O24 123.7(2) . .
O26 C25 C27 123.0(2) . .
O24 C25 C27 113.3(2) . .
C28 C27 C29 119.2(2) . 2_576
C28 C27 C25 121.7(2) . .
C29 C27 C25 119.1(2) 2_576 .
C27 C28 C29 120.2(2) . .
C27 C28 H28 119.9 . .
C29 C28 H28 119.9 . .
C28 C29 C27 120.6(2) . 2_576
C28 C29 H29 119.7 . .
C27 C29 H29 119.7 2_576 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn O18 1.9363(15) .
Zn O14 1.9472(16) 2_567
Zn O12 1.9794(13) .
Zn N1 1.9819(19) .
N1 C2 1.320(3) .
N1 C5 1.339(3) .
C2 N3 1.305(3) .
C2 H2 0.9300 .
N3 C4 1.342(3) .
N3 C6 1.483(3) .
C4 C5 1.345(4) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.519(3) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C7 C8 1.395(4) .
C7 C9 1.397(3) .
C8 C9 1.405(3) 2_477
C8 C10 1.508(4) .
C9 C11 1.519(4) .
C10 H10A 0.9599 .
C10 H10B 0.9599 .
C10 H10C 0.9599 .
C11 H11A 0.9599 .
C11 H11B 0.9599 .
C11 H11C 0.9599 .
O12 C13 1.261(2) .
C13 O14 1.255(2) .
C13 C15 1.499(2) .
C15 C16 1.383(3) .
C15 C17 1.394(2) 2_577
C16 H16 0.9300 .
C17 H17 0.9300 .
O18 C19 1.280(2) .
C19 O20 1.236(3) .
C19 C21 1.500(3) .
C21 C23 1.378(3) .
C21 C22 1.380(3) .
C22 C23 1.384(3) 2_666
C22 H22 0.9300 .
C23 C22 1.384(3) 2_666
C23 H23 0.9300 .
O24 C25 1.315(3) .
O24 H24 0.82(3) .
C25 O26 1.192(3) .
C25 C27 1.497(3) .
C27 C28 1.372(4) .
C27 C29 1.386(3) 2_576
C28 C29 1.381(4) .
C28 H28 0.9300 .
C29 H29 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O24 H24 O20 0.82(3) 1.83(3) 2.644(2) 168(3) 2_566
