#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:03:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179949 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/44/7024461.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_7024461
loop_
_publ_author_name
'Martins, Gesley A. V.'
'Byrne, Peter J.'
'Allan, Phoebe'
'Teat, Simon J.'
'Slawin, Alexandra M. Z.'
'Li, Yang'
'Morris, Russell E.'
_publ_section_title
;
 The use of ionic liquids in the synthesis of zinc imidazolate frameworks.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1758
_journal_page_last               1762
_journal_paper_doi               10.1039/b917348j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C27 H28 N18 Zn4'
_chemical_formula_sum            'C27 H28 N18 Zn4'
_chemical_formula_weight         866.15
_chemical_name_common            'Zn (ii) Imidazolate'
_chemical_name_systematic
;
Zn (II) Imidazolate
;
_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                98.97(1)
_cell_angle_beta                 90.62(2)
_cell_angle_gamma                108.30(1)
_cell_formula_units_Z            2
_cell_length_a                   9.816(4)
_cell_length_b                   13.132(5)
_cell_length_c                   14.900(7)
_cell_measurement_reflns_used    12374
_cell_measurement_temperature    125
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     1797.6(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      125
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.826
_diffrn_measured_fraction_theta_max 0.826
_diffrn_measurement_device_type  Saturn724
_diffrn_measurement_method       dtprofit.ref
_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  0.0769
_diffrn_reflns_av_sigmaI/netI    0.1419
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12374
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    2.684
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             870.0
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.895
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1772
_refine_ls_R_factor_gt           0.1028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1315P)²+15.5079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2521
_refine_ls_wR_factor_ref         0.3057
_reflns_number_gt                3639
_reflns_number_total             6798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917348j.txt
_cod_data_source_block           sample3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7024461
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
N12 N 0.3083(11) 0.6393(8) 0.4867(7) 0.043(3) Uani 1 1 d .
N8 N 0.3614(11) 0.6098(8) 0.9008(7) 0.041(3) Uani 1 1 d .
C5 C 0.2685(13) 0.6564(11) 0.9413(8) 0.042(3) Uani 1 1 d .
H5 H 0.1785 0.6170 0.9577 0.050 Uiso 1 1 calc R
N9 N 0.1736(10) 0.4192(8) 0.7442(7) 0.039(2) Uani 1 1 d .
N11 N 0.1570(11) 0.4022(8) 0.3687(7) 0.041(2) Uani 1 1 d .
N10 N 0.0225(10) 0.5917(8) 0.3415(7) 0.036(2) Uani 1 1 d .
C7 C 0.4332(15) 0.7199(11) 0.4944(9) 0.048(3) Uani 1 1 d .
H7 H 0.4777 0.7498 0.4455 0.057 Uiso 1 1 calc R
C3 C 0.0613(14) 0.2941(10) 0.9221(8) 0.041(3) Uani 1 1 d .
H3 H 0.0202 0.2717 0.8628 0.050 Uiso 1 1 calc R
C1 C 0.0535(14) 0.4471(11) 0.7370(8) 0.045(3) Uani 1 1 d .
H1 H 0.0261 0.4906 0.7840 0.054 Uiso 1 1 calc R
C4 C 0.2071(13) 0.3803(11) 1.0346(9) 0.044(3) Uani 1 1 d .
H4 H 0.2850 0.4289 1.0711 0.053 Uiso 1 1 calc R
N16 N 0.4878(12) 0.7531(8) 0.5822(7) 0.046(3) Uani 1 1 d .
C2 C 0.1695(13) 0.3541(10) 0.6613(9) 0.043(3) Uani 1 1 d .
H2 H 0.2368 0.3197 0.6436 0.052 Uiso 1 1 calc R
C9 C -0.0520(16) 0.6515(11) 0.3900(10) 0.055(4) Uani 1 1 d .
H9 H -0.0261 0.6899 0.4489 0.067 Uiso 1 1 calc R
C8 C 0.2506(14) 0.3521(10) 0.3918(9) 0.047(3) Uani 1 1 d .
H8 H 0.3420 0.3893 0.4192 0.056 Uiso 1 1 calc R
C12 C 0.3469(14) 0.6643(11) 0.2089(9) 0.049(3) Uani 1 1 d .
H12 H 0.2862 0.7050 0.2027 0.058 Uiso 1 1 calc R
C13 C 0.4457(12) 0.5538(10) 0.2536(8) 0.040(3) Uani 1 1 d .
H13 H 0.4652 0.5042 0.2859 0.048 Uiso 1 1 calc R
C11 C 0.4605(14) 0.6618(11) 0.1577(10) 0.048(3) Uani 1 1 d .
H11 H 0.4913 0.7023 0.1115 0.057 Uiso 1 1 calc R
C16 C 0.5629(14) 0.9920(11) 0.7539(9) 0.046(3) Uani 1 1 d .
H16 H 0.4824 0.9777 0.7146 0.056 Uiso 1 1 calc R
C14 C 0.7644(15) 0.9955(11) 0.8130(9) 0.051(4) Uani 1 1 d .
H14 H 0.8508 0.9821 0.8215 0.061 Uiso 1 1 calc R
C10 C 0.0953(14) 0.3061(10) 1.0628(8) 0.044(3) Uani 1 1 d .
H10 H 0.0856 0.2945 1.1227 0.053 Uiso 1 1 calc R
C15 C 0.5904(15) 1.0571(12) 0.8346(9) 0.053(4) Uani 1 1 d .
H15 H 0.5303 1.0941 0.8610 0.063 Uiso 1 1 calc R
N15 N 0.8029(11) 1.0469(9) 1.0828(7) 0.046(3) Uani 1 1 d .
C19 C 0.2834(14) 0.6198(11) 0.5751(9) 0.052(4) Uani 1 1 d .
H19 H 0.2055 0.5662 0.5920 0.063 Uiso 1 1 calc R
C18 C 0.3889(14) 0.6901(11) 0.6318(9) 0.048(3) Uani 1 1 d .
H18 H 0.3944 0.6954 0.6948 0.057 Uiso 1 1 calc R
C21 C 0.0414(15) 0.3204(11) 0.3321(10) 0.052(4) Uani 1 1 d .
H21 H -0.0431 0.3282 0.3102 0.062 Uiso 1 1 calc R
C24 C 0.4778(13) 0.6945(10) 0.8899(9) 0.042(3) Uani 1 1 d .
H24 H 0.5615 0.6888 0.8641 0.051 Uiso 1 1 calc R
C26 C 0.7354(18) 1.0569(13) 0.5380(11) 0.066(4) Uani 1 1 d .
H26 H 0.7207 1.0984 0.5913 0.080 Uiso 1 1 calc R
C25 C 0.769(2) 0.9298(12) 0.4467(12) 0.074(5) Uani 1 1 d .
H25 H 0.7803 0.8636 0.4223 0.089 Uiso 1 1 calc R
C28 C 0.2134(15) 0.9285(12) 0.8262(10) 0.052(4) Uani 1 1 d .
H28 H 0.2266 0.8639 0.7989 0.062 Uiso 1 1 calc R
C29 C 0.8128(17) 0.9450(12) 1.0768(12) 0.060(4) Uani 1 1 d .
H29 H 0.8229 0.9023 1.0229 0.072 Uiso 1 1 calc R
N32 N 0.3182(11) 0.7638(8) 0.9554(7) 0.042(3) Uani 1 1 d .
N30 N 0.8014(11) 0.7551(8) 0.6286(7) 0.043(3) Uani 1 1 d .
N33 N 0.2085(12) 1.0069(10) 0.7812(8) 0.053(3) Uani 1 1 d .
N34 N 0.7737(14) 1.0058(9) 0.3975(8) 0.058(3) Uani 1 1 d .
C30 C 0.0646(14) 0.2267(13) 0.3316(11) 0.059(4) Uani 1 1 d .
H30 H 0.0000 0.1587 0.3078 0.071 Uiso 1 1 calc R
C31 C 0.4528(13) 0.7904(11) 0.9231(10) 0.049(3) Uani 1 1 d .
H31 H 0.5156 0.8603 0.9234 0.059 Uiso 1 1 calc R
C33 C 0.8061(17) 0.9144(13) 1.1580(12) 0.061(4) Uani 1 1 d .
H33 H 0.8110 0.8481 1.1697 0.074 Uiso 1 1 calc R
C34 C 0.7489(18) 1.0882(13) 0.4589(10) 0.066(4) Uani 1 1 d .
H34 H 0.7430 1.1538 0.4458 0.079 Uiso 1 1 calc R
Zn1 Zn 0.20227(15) 0.56037(12) 0.37048(10) 0.0391(4) Uani 1 1 d .
Zn2 Zn 0.80310(15) 1.14228(11) 0.99507(10) 0.0405(4) Uani 1 1 d .
Zn3 Zn 0.30746(15) 0.45209(11) 0.85448(10) 0.0388(4) Uani 1 1 d .
Zn4 Zn 0.68592(17) 0.85562(12) 0.62369(11) 0.0453(5) Uani 1 1 d .
N4 N 0.3379(11) 0.5962(8) 0.2710(7) 0.042(3) Uani 1 1 d .
N3 N 0.5217(11) 0.5913(9) 0.1843(7) 0.041(2) Uani 1 1 d .
N1 N -0.0019(11) 0.2499(8) 0.9925(7) 0.041(3) Uani 1 1 d .
N2 N 0.1861(11) 0.3716(8) 0.9429(7) 0.040(2) Uani 1 1 d .
N6 N 0.7216(11) 1.0615(8) 0.8734(7) 0.044(3) Uani 1 1 d .
N5 N 0.7459(13) 0.9543(10) 0.5321(8) 0.053(3) Uani 1 1 d .
N7 N 0.6762(11) 0.9489(8) 0.7383(7) 0.043(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'
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
C7 N12 C19 104.6(10) . .
C7 N12 Zn1 124.8(9) . .
C19 N12 Zn1 130.3(9) . .
C5 N8 C24 104.5(10) . .
C5 N8 Zn3 122.6(8) . .
C24 N8 Zn3 132.1(9) . .
N32 C5 N8 113.2(11) . .
C1 N9 C2 102.5(10) . .
C1 N9 Zn3 127.1(8) . .
C2 N9 Zn3 130.0(8) . .
C21 N11 C8 104.0(10) . .
C21 N11 Zn1 129.4(9) . .
C8 N11 Zn1 125.7(8) . .
C1 N10 C9 104.0(11) 2_566 .
C1 N10 Zn1 123.3(8) 2_566 .
C9 N10 Zn1 132.8(9) . .
N12 C7 N16 112.1(12) . .
N2 C3 N1 115.2(11) . .
N10 C1 N9 115.3(11) 2_566 .
C10 C4 N2 107.7(11) . .
C7 N16 C18 105.1(11) . .
C7 N16 Zn4 125.7(9) . .
C18 N16 Zn4 128.4(9) . .
C9 C2 N9 109.1(11) 2_566 .
C2 C9 N10 109.1(12) 2_566 .
N30 C8 N11 113.1(11) 2_666 .
C11 C12 N4 108.0(11) . .
N3 C13 N4 112.4(11) . .
N3 C11 C12 109.6(11) . .
C15 C16 N7 108.4(12) . .
N6 C14 N7 116.0(12) . .
C4 C10 N1 111.3(11) . .
C16 C15 N6 110.1(12) . .
C29 N15 C28 101.2(12) . 2_677
C29 N15 Zn2 134.3(10) . .
C28 N15 Zn2 124.5(10) 2_677 .
C18 C19 N12 109.2(11) . .
C19 C18 N16 108.9(12) . .
C30 C21 N11 110.0(13) . .
N8 C24 C31 109.2(11) . .
C34 C26 N5 110.8(13) . .
N5 C25 N34 114.9(15) . .
N33 C28 N15 112.6(13) . 2_677
C33 C29 N15 111.1(14) . .
C5 N32 C31 105.7(10) . .
C5 N32 Zn2 122.6(8) . 2_677
C31 N32 Zn2 131.4(9) . 2_677
C8 N30 C30 103.4(11) 2_666 2_666
C8 N30 Zn4 124.7(9) 2_666 .
C30 N30 Zn4 130.7(10) 2_666 .
C33 N33 C28 106.3(13) 2_677 .
C25 N34 C34 103.8(13) . .
C21 C30 N30 109.5(13) . 2_666
N32 C31 C24 107.3(11) . .
N33 C33 C29 108.8(14) 2_677 .
C26 C34 N34 107.5(14) . .
N12 Zn1 N11 108.9(4) . .
N12 Zn1 N10 116.0(4) . .
N11 Zn1 N10 109.2(4) . .
N12 Zn1 N4 107.3(4) . .
N11 Zn1 N4 105.7(4) . .
N10 Zn1 N4 109.3(4) . .
N15 Zn2 N6 112.7(5) . .
N15 Zn2 N1 111.0(5) . 1_665
N6 Zn2 N1 113.0(4) . 1_665
N15 Zn2 N32 106.7(4) . 2_677
N6 Zn2 N32 109.3(4) . 2_677
N1 Zn2 N32 103.5(4) 1_665 2_677
N8 Zn3 N2 108.9(4) . .
N8 Zn3 N9 107.7(4) . .
N2 Zn3 N9 103.5(4) . .
N8 Zn3 N3 111.5(4) . 2_666
N2 Zn3 N3 117.4(4) . 2_666
N9 Zn3 N3 107.2(4) . 2_666
N7 Zn4 N5 106.1(5) . .
N7 Zn4 N30 116.6(4) . .
N5 Zn4 N30 114.3(5) . .
N7 Zn4 N16 109.2(4) . .
N5 Zn4 N16 107.3(5) . .
N30 Zn4 N16 103.0(4) . .
C13 N4 C12 105.1(10) . .
C13 N4 Zn1 123.9(9) . .
C12 N4 Zn1 131.1(8) . .
C13 N3 C11 105.0(10) . .
C13 N3 Zn3 121.8(8) . 2_666
C11 N3 Zn3 133.1(9) . 2_666
C3 N1 C10 101.6(10) . .
C3 N1 Zn2 128.9(9) . 1_445
C10 N1 Zn2 129.2(9) . 1_445
C3 N2 C4 104.2(10) . .
C3 N2 Zn3 125.1(9) . .
C4 N2 Zn3 130.6(8) . .
C14 N6 C15 103.0(11) . .
C14 N6 Zn2 132.2(9) . .
C15 N6 Zn2 124.6(9) . .
C25 N5 C26 103.1(13) . .
C25 N5 Zn4 128.5(10) . .
C26 N5 Zn4 126.4(10) . .
C14 N7 C16 102.5(11) . .
C14 N7 Zn4 135.1(9) . .
C16 N7 Zn4 122.2(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N12 C7 1.334(16) .
N12 C19 1.390(16) .
N12 Zn1 1.970(9) .
N8 C5 1.348(15) .
N8 C24 1.354(15) .
N8 Zn3 1.976(10) .
C5 N32 1.321(16) .
N9 C1 1.348(15) .
N9 C2 1.380(15) .
N9 Zn3 1.997(10) .
N11 C21 1.333(16) .
N11 C8 1.356(16) .
N11 Zn1 1.979(10) .
N10 C1 1.319(15) 2_566
N10 C9 1.368(16) .
N10 Zn1 1.991(10) .
C7 N16 1.359(16) .
C3 N2 1.320(15) .
C3 N1 1.342(15) .
C1 N10 1.319(15) 2_566
C4 C10 1.339(18) .
C4 N2 1.361(16) .
N16 C18 1.370(17) .
N16 Zn4 2.012(11) .
C2 C9 1.353(18) 2_566
C9 C2 1.353(18) 2_566
C8 N30 1.322(15) 2_666
C12 C11 1.364(17) .
C12 N4 1.369(16) .
C13 N3 1.345(15) .
C13 N4 1.352(15) .
C11 N3 1.354(15) .
C16 C15 1.332(18) .
C16 N7 1.404(16) .
C14 N6 1.316(16) .
C14 N7 1.340(16) .
C10 N1 1.359(16) .
C15 N6 1.386(16) .
N15 C29 1.361(17) .
N15 C28 1.367(17) 2_677
N15 Zn2 1.947(12) .
C19 C18 1.332(18) .
C21 C30 1.318(19) .
C24 C31 1.375(18) .
C26 C34 1.30(2) .
C26 N5 1.372(19) .
C25 N5 1.303(19) .
C25 N34 1.317(18) .
C28 N33 1.325(18) .
C28 N15 1.367(17) 2_677
C29 C33 1.33(2) .
N32 C31 1.370(15) .
N32 Zn2 2.035(10) 2_677
N30 C8 1.322(15) 2_666
N30 C30 1.371(16) 2_666
N30 Zn4 2.000(10) .
N33 C33 1.309(18) 2_677
N34 C34 1.389(18) .
C30 N30 1.371(16) 2_666
C33 N33 1.309(18) 2_677
Zn1 N4 2.015(10) .
Zn2 N6 1.972(10) .
Zn2 N1 1.996(11) 1_665
Zn2 N32 2.035(10) 2_677
Zn3 N2 1.988(11) .
Zn3 N3 1.997(10) 2_666
Zn4 N7 1.962(10) .
Zn4 N5 1.994(12) .
N3 Zn3 1.997(10) 2_666
N1 Zn2 1.996(10) 1_445
