#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:03:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179949 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/44/7024460.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_7024460
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         'C5 H6 N2 O2 Zn'
_chemical_formula_sum            'C5 H6 N2 O2 Zn'
_chemical_formula_weight         191.49
_chemical_name_common            'Compound 2'
_chemical_name_systematic
;
?
;
_space_group_IT_number           46
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2a'
_symmetry_space_group_name_H-M   'I m a 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.987(4)
_cell_length_b                   7.679(2)
_cell_length_c                   8.6446(15)
_cell_measurement_reflns_used    1285
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      5.10
_cell_volume                     729.3(4)
_computing_cell_refinement       apexIIsoftware
_computing_data_collection       apexIIsoftware
_computing_data_reduction        apexIIsoftware
_computing_molecular_graphics    Hg
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  apexIIdiffractometer
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  si(III)crystal
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1285
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         5.14
_exptl_absorpt_coefficient_mu    3.305
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             384.0
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.189
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.09(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         873
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1116P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1478
_reflns_number_gt                841
_reflns_number_total             873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917348j.txt
_cod_data_source_block           sample2
_cod_original_cell_volume        729.4(3)
_cod_original_sg_symbol_H-M      Ima2
_cod_database_code               7024460
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y, z'
'-x+1/2, y, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'
'-x+1, 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
Zn1 Zn 0.2500 0.15252(8) 0.85659(10) 0.0094(3) Uani 1 2 d S . .
O2 O 0.2500 0.1543(6) 0.6247(8) 0.0128(12) Uani 1 2 d S . .
C4 C 0.5000 0.0000 0.8404(11) 0.0138(14) Uani 1 2 d S . .
H4 H 0.5000 0.0000 0.7328 0.017 Uiso 1 2 calc SR . .
C5 C 0.2500 -0.1503(11) 0.5561(14) 0.024(2) Uani 1 2 d S . .
H5A H 0.2223 -0.1681 0.6602 0.036 Uiso 0.50 1 calc PR A -1
H5B H 0.3310 -0.1954 0.5453 0.036 Uiso 0.50 1 calc PR A -1
H5C H 0.1967 -0.2096 0.4856 0.036 Uiso 0.50 1 calc PR A -1
O1 O 0.2500 0.4111(7) 0.8807(7) 0.0131(11) Uani 1 2 d S . .
N1 N 0.4051(4) 0.0530(6) 0.9247(5) 0.0138(9) Uani 1 1 d . . .
C8 C 0.4419(4) 0.0320(7) 1.0766(6) 0.0123(9) Uani 1 1 d . . .
H8 H 0.3955 0.0570 1.1638 0.015 Uiso 1 1 calc R . .
C1 C 0.2500 0.0411(11) 0.5202(9) 0.0133(13) Uani 1 2 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0061(3) 0.0123(4) 0.0099(4) 0.0005(4) 0.000 0.000
O2 0.019(3) 0.012(3) 0.008(3) -0.0004(16) 0.000 0.000
C4 0.008(2) 0.017(3) 0.016(4) 0.000 0.000 -0.0042(19)
C5 0.036(6) 0.020(5) 0.015(4) 0.006(3) 0.000 0.000
O1 0.020(2) 0.016(2) 0.004(3) 0.0019(19) 0.000 0.000
N1 0.0125(18) 0.020(2) 0.009(2) 0.0038(17) -0.0031(16) 0.0013(15)
C8 0.010(2) 0.019(3) 0.007(2) 0.0021(17) 0.0006(16) 0.0061(16)
C1 0.015(3) 0.017(4) 0.008(3) 0.001(3) 0.000 0.000
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 Zn1 N1 121.0(3) 4 .
N1 Zn1 O1 110.89(15) 4 .
N1 Zn1 O1 110.89(15) . .
N1 Zn1 O2 107.65(14) 4 .
N1 Zn1 O2 107.65(14) . .
O1 Zn1 O2 95.6(2) . .
C1 O2 Zn1 135.7(5) . .
N1 C4 N1 113.9(8) 2_655 .
C1 O1 Zn1 112.9(5) 6 .
C4 N1 C8 104.7(5) . .
C4 N1 Zn1 129.4(5) . .
C8 N1 Zn1 125.8(4) . .
C8 C8 N1 108.3(3) 2_655 .
O2 C1 O1 119.2(8) . 6_554
O2 C1 C5 122.0(8) . .
O1 C1 C5 118.9(7) 6_554 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 1.958(4) 4
Zn1 N1 1.958(4) .
Zn1 O1 1.997(6) .
Zn1 O2 2.005(7) .
O2 C1 1.254(10) .
C4 N1 1.336(7) 2_655
C4 N1 1.336(7) .
C5 C1 1.502(11) .
O1 C1 1.260(9) 6
N1 C8 1.383(6) .
C8 C8 1.369(8) 2_655
C1 O1 1.260(9) 6_554
