#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:27:18 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179664 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/17/4511713.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_4511713
loop_
_publ_author_name
'Chen, Shui-Sheng'
'Liu, Qing'
'Zhao, Yue'
'Qiao, Rui'
'Sheng, Liang-Quan'
'Liu, Zhao-Di'
'Yang, Song'
'Song, Cong-Fu'
_publ_section_title
;
 New Metal--Organic Frameworks Constructed from the
 4-Imidazole-Carboxylate Ligand: Structural Diversities, Luminescence, and
 Gas Adsorption Properties
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3727
_journal_paper_doi               10.1021/cg401811c
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C20 H14 N4 O4 Zn'
_chemical_formula_sum            'C20 H14 N4 O4 Zn'
_chemical_formula_weight         439.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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                   16.0788(15)
_cell_length_b                   15.1770(15)
_cell_length_c                   11.3011(11)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.39
_cell_volume                     2757.8(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart Apex CCD '
_diffrn_measurement_method       'phi and omega scans'
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9845
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  0.8447
_exptl_absorpt_correction_T_min  0.8233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
According to calculation, one ethanol and one DMF molecular are squeezed.
;
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         3170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0319
_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)+(0.0498P)²+0.2134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                2154
_reflns_number_total             3170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401811c_si_002.cif
_cod_data_source_block           1014011
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511704--4511714.cif.
;
_cod_original_sg_symbol_H-M      'Pnna '
_cod_database_code               4511713
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, 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
Zn1 Zn 0.2500 0.5000 0.82662(3) 0.03639(12) Uani 1 2 d S
C1 C 0.44969(11) 0.25812(13) 0.58530(19) 0.0408(5) Uani 1 1 d .
C2 C 0.43953(12) 0.17854(14) 0.5272(2) 0.0530(6) Uani 1 1 d .
H2 H 0.3861 0.1573 0.5135 0.064 Uiso 1 1 calc R
C3 C 0.50738(12) 0.12994(14) 0.4889(2) 0.0524(6) Uani 1 1 d .
H3 H 0.4991 0.0765 0.4504 0.063 Uiso 1 1 calc R
C4 C 0.58730(11) 0.16031(13) 0.50776(19) 0.0421(5) Uani 1 1 d .
C5 C 0.59734(12) 0.23861(14) 0.5682(2) 0.0527(6) Uani 1 1 d .
H5 H 0.6508 0.2589 0.5837 0.063 Uiso 1 1 calc R
C6 C 0.53126(12) 0.28689(15) 0.6057(2) 0.0545(6) Uani 1 1 d .
H6 H 0.5403 0.3397 0.6454 0.065 Uiso 1 1 calc R
C7 C 0.37949(11) 0.31001(13) 0.62718(18) 0.0392(4) Uani 1 1 d .
C8 C 0.24947(12) 0.34414(15) 0.66337(19) 0.0455(5) Uani 1 1 d .
H8 H 0.1917 0.3418 0.6643 0.055 Uiso 1 1 calc R
C9 C 0.37512(12) 0.38421(13) 0.69456(18) 0.0430(5) Uani 1 1 d .
H9 H 0.4208 0.4161 0.7214 0.052 Uiso 1 1 calc R
C10 C 0.66109(12) 0.11003(13) 0.46357(19) 0.0443(5) Uani 1 1 d .
N1 N 0.29371(10) 0.40508(10) 0.71717(15) 0.0412(4) Uani 1 1 d .
N2 N 0.29749(9) 0.28642(10) 0.60767(15) 0.0429(4) Uani 1 1 d .
H2A H 0.2806 0.2422 0.5667 0.051 Uiso 1 1 calc R
O1 O 0.73298(8) 0.13592(10) 0.48823(15) 0.0522(4) Uani 1 1 d .
O2 O 0.64740(8) 0.04273(10) 0.39964(15) 0.0547(4) 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
O2 Zn1 O2 130.08(10) 8_666 7_566
O2 Zn1 N1 101.59(6) 8_666 .
O2 Zn1 N1 108.34(6) 7_566 .
O2 Zn1 N1 108.34(6) 8_666 2_565
O2 Zn1 N1 101.59(6) 7_566 2_565
N1 Zn1 N1 104.69(10) . 2_565
C2 C1 C6 117.41(17) . .
C2 C1 C7 122.34(17) . .
C6 C1 C7 120.24(18) . .
C3 C2 C1 121.29(18) . .
C3 C2 H2 119.4 . .
C1 C2 H2 119.4 . .
C4 C3 C2 120.43(19) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 118.18(18) . .
C3 C4 C10 121.05(18) . .
C5 C4 C10 120.77(18) . .
C6 C5 C4 121.83(19) . .
C6 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
C5 C6 C1 120.84(19) . .
C5 C6 H6 119.6 . .
C1 C6 H6 119.6 . .
C9 C7 N2 104.71(17) . .
C9 C7 C1 132.03(18) . .
N2 C7 C1 123.17(17) . .
N1 C8 N2 111.64(16) . .
N1 C8 H8 124.2 . .
N2 C8 H8 124.2 . .
C7 C9 N1 110.16(18) . .
C7 C9 H9 124.9 . .
N1 C9 H9 124.9 . .
O1 C10 O2 122.61(18) . .
O1 C10 C4 119.84(19) . .
O2 C10 C4 117.54(17) . .
C8 N1 C9 105.53(17) . .
C8 N1 Zn1 126.50(13) . .
C9 N1 Zn1 127.57(14) . .
C8 N2 C7 107.95(17) . .
C8 N2 H2A 126.0 . .
C7 N2 H2A 126.0 . .
C10 O2 Zn1 111.13(12) . 7_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.9553(13) 8_666
Zn1 O2 1.9553(13) 7_566
Zn1 N1 2.0247(16) .
Zn1 N1 2.0247(16) 2_565
C1 C2 1.384(3) .
C1 C6 1.401(3) .
C1 C7 1.455(2) .
C2 C3 1.386(3) .
C2 H2 0.9300 .
C3 C4 1.382(3) .
C3 H3 0.9300 .
C4 C5 1.380(3) .
C4 C10 1.497(3) .
C5 C6 1.358(3) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C9 1.361(3) .
C7 N2 1.384(2) .
C8 N1 1.316(3) .
C8 N2 1.327(2) .
C8 H8 0.9300 .
C9 N1 1.371(2) .
C9 H9 0.9300 .
C10 O1 1.252(2) .
C10 O2 1.270(2) .
N2 H2A 0.8600 .
O2 Zn1 1.9553(13) 7_665
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_1
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 -1.0(3) . .
C7 C1 C2 C3 -179.5(2) . .
C1 C2 C3 C4 -0.3(4) . .
C2 C3 C4 C5 1.8(3) . .
C2 C3 C4 C10 -178.0(2) . .
C3 C4 C5 C6 -2.0(4) . .
C10 C4 C5 C6 177.8(2) . .
C4 C5 C6 C1 0.7(4) . .
C2 C1 C6 C5 0.8(3) . .
C7 C1 C6 C5 179.3(2) . .
C2 C1 C7 C9 173.0(2) . .
C6 C1 C7 C9 -5.4(4) . .
C2 C1 C7 N2 -3.1(3) . .
C6 C1 C7 N2 178.5(2) . .
N2 C7 C9 N1 0.8(2) . .
C1 C7 C9 N1 -175.9(2) . .
C3 C4 C10 O1 -175.4(2) . .
C5 C4 C10 O1 4.8(3) . .
C3 C4 C10 O2 5.9(3) . .
C5 C4 C10 O2 -173.9(2) . .
N2 C8 N1 C9 -0.4(2) . .
N2 C8 N1 Zn1 -173.52(13) . .
C7 C9 N1 C8 -0.3(2) . .
C7 C9 N1 Zn1 172.79(14) . .
O2 Zn1 N1 C8 166.23(17) 8_666 .
O2 Zn1 N1 C8 26.73(19) 7_566 .
N1 Zn1 N1 C8 -81.07(17) 2_565 .
O2 Zn1 N1 C9 -5.44(18) 8_666 .
O2 Zn1 N1 C9 -144.94(16) 7_566 .
N1 Zn1 N1 C9 107.26(18) 2_565 .
N1 C8 N2 C7 0.8(2) . .
C9 C7 N2 C8 -1.0(2) . .
C1 C7 N2 C8 176.05(19) . .
O1 C10 O2 Zn1 -9.5(3) . 7_665
C4 C10 O2 Zn1 169.14(14) . 7_665
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 0.006 -0.007 1208 271 ' '
