#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:14:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179620 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/84/4508443.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_4508443
loop_
_publ_author_name
'Hwang, In Hong'
'Kim, Ha-Yeong'
'Lee, Myoung Mi'
'Na, Yu Jeong'
'Kim, Jin Hoon'
'Kim, Hyun-Chul'
'Kim, Cheal'
'Huh, Seong'
'Kim, Youngmee'
'Kim, Sung-Jin'
_publ_section_title
;
 Zn-MOFs Containing Flexible α,ω-Alkane (or Alkene)-Dicarboxylates and
 1,2-Bis(4-pyridyl)ethane Ligands: CO2Sorption and Photoluminescence
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4815
_journal_paper_doi               10.1021/cg4009703
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C16 H14 N2 O5 Zn'
_chemical_formula_weight         379.66
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                91.44(3)
_cell_angle_beta                 110.86(3)
_cell_angle_gamma                98.38(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5220(17)
_cell_length_b                   9.0910(18)
_cell_length_c                   11.361(2)
_cell_measurement_reflns_used    947
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.12
_cell_measurement_theta_min      2.98
_cell_volume                     810.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0961
_diffrn_reflns_av_sigmaI/netI    0.3202
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4456
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_T_max  0.9698
_exptl_absorpt_correction_T_min  0.8610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.996
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.808
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.808
_refine_ls_R_factor_all          0.1685
_refine_ls_R_factor_gt           0.0796
_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)+(0.0722P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1860
_reflns_number_gt                2171
_reflns_number_total             3096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4009703_si_001.cif
_cod_data_source_block           3
_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 2.4.2 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               4508443
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
Zn1 Zn 0.99559(13) 0.65099(10) 0.77771(10) 0.0421(4) Uani 1 1 d .
O11 O 1.1108(8) 0.8377(7) 0.7269(6) 0.0684(19) Uani 1 1 d .
O12 O 0.8684(11) 0.7645(7) 0.5717(6) 0.081(2) Uani 1 1 d .
O21 O 1.1740(7) 0.6116(6) 0.9391(6) 0.0520(17) Uani 1 1 d .
O22 O 1.2590(8) 0.5312(7) 0.7922(6) 0.068(2) Uani 1 1 d .
N31 N 0.8421(9) 0.7415(7) 0.8546(7) 0.048(2) Uani 1 1 d .
N41 N 0.8523(8) 0.4555(7) 0.6887(7) 0.0393(18) Uani 1 1 d .
C11 C 0.9968(14) 0.8521(10) 0.6190(9) 0.052(3) Uani 1 1 d .
C12 C 1.0411(11) 0.9897(10) 0.5594(8) 0.055(3) Uani 1 1 d .
H12 H 1.1302 1.0631 0.6084 0.066 Uiso 1 1 calc R
C21 C 1.2804(12) 0.5548(10) 0.9052(10) 0.051(3) Uani 1 1 d .
C22 C 1.4366(9) 0.5237(8) 1.0089(9) 0.047(2) Uani 1 1 d .
H22 H 1.4429 0.5396 1.0918 0.056 Uiso 1 1 calc R
C31 C 0.5777(12) 0.8105(10) 0.8429(10) 0.057(3) Uani 1 1 d .
H31 H 0.4645 0.8126 0.7937 0.069 Uiso 1 1 calc R
C32 C 0.6789(12) 0.7477(9) 0.7927(8) 0.051(3) Uani 1 1 d .
H32 H 0.6299 0.7065 0.7094 0.061 Uiso 1 1 calc R
C33 C 0.9085(12) 0.8011(10) 0.9744(11) 0.066(3) Uani 1 1 d .
H33 H 1.0228 0.7992 1.0203 0.079 Uiso 1 1 calc R
C34 C 0.8141(12) 0.8659(10) 1.0335(9) 0.059(3) Uani 1 1 d .
H34 H 0.8659 0.9054 1.1171 0.071 Uiso 1 1 calc R
C35 C 0.6452(13) 0.8717(10) 0.9689(10) 0.053(3) Uani 1 1 d .
C36 C 0.5311(12) 0.9322(9) 1.0273(9) 0.063(3) Uani 1 1 d .
H36A H 0.4339 0.8555 1.0163 0.075 Uiso 1 1 calc R
H36B H 0.5933 0.9546 1.1173 0.075 Uiso 1 1 calc R
C41 C 0.7160(14) 0.2095(11) 0.6999(12) 0.083(4) Uani 1 1 d .
H41 H 0.6859 0.1403 0.7503 0.100 Uiso 1 1 calc R
C42 C 0.7999(11) 0.3497(10) 0.7519(9) 0.058(3) Uani 1 1 d .
H42 H 0.8218 0.3726 0.8371 0.069 Uiso 1 1 calc R
C43 C 0.8135(12) 0.4139(10) 0.5662(10) 0.063(3) Uani 1 1 d .
H43 H 0.8470 0.4840 0.5179 0.075 Uiso 1 1 calc R
C44 C 0.7295(12) 0.2785(10) 0.5064(10) 0.058(3) Uani 1 1 d .
H44 H 0.7087 0.2591 0.4210 0.070 Uiso 1 1 calc R
C45 C 0.6754(12) 0.1700(11) 0.5718(12) 0.068(3) Uani 1 1 d .
C46 C 0.5822(11) 0.0145(12) 0.5107(13) 0.102(4) Uani 1 1 d .
H46A H 0.5975 0.0003 0.4307 0.122 Uiso 1 1 calc R
H46B H 0.6369 -0.0586 0.5646 0.122 Uiso 1 1 calc R
O1W O 0.3640(13) 0.3048(10) 0.6835(10) 0.148(3) Uiso 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
O21 Zn1 N41 109.2(2) .
O21 Zn1 O11 102.9(2) .
N41 Zn1 O11 136.0(3) .
O21 Zn1 N31 98.1(3) .
N41 Zn1 N31 103.5(3) .
O11 Zn1 N31 100.8(2) .
C11 O11 Zn1 100.5(6) .
C21 O21 Zn1 105.0(6) .
C32 N31 C33 116.2(8) .
C32 N31 Zn1 124.5(6) .
C33 N31 Zn1 119.3(6) .
C42 N41 C43 113.8(8) .
C42 N41 Zn1 121.3(6) .
C43 N41 Zn1 124.6(6) .
O12 C11 O11 123.1(9) .
O12 C11 C12 123.5(9) .
O11 C11 C12 113.4(9) .
C12 C12 C11 122.5(11) 2_776
C12 C12 H12 118.7 2_776
C11 C12 H12 118.7 .
O22 C21 O21 121.6(9) .
O22 C21 C22 121.8(10) .
O21 C21 C22 116.6(9) .
C22 C22 C21 124.6(11) 2_867
C22 C22 H22 117.7 2_867
C21 C22 H22 117.7 .
C32 C31 C35 119.8(9) .
C32 C31 H31 120.1 .
C35 C31 H31 120.1 .
N31 C32 C31 124.5(9) .
N31 C32 H32 117.7 .
C31 C32 H32 117.7 .
N31 C33 C34 123.0(9) .
N31 C33 H33 118.5 .
C34 C33 H33 118.5 .
C35 C34 C33 120.4(9) .
C35 C34 H34 119.8 .
C33 C34 H34 119.8 .
C34 C35 C31 116.0(9) .
C34 C35 C36 124.0(9) .
C31 C35 C36 119.9(9) .
C36 C36 C35 113.7(9) 2_677
C36 C36 H36A 108.8 2_677
C35 C36 H36A 108.8 .
C36 C36 H36B 108.8 2_677
C35 C36 H36B 108.8 .
H36A C36 H36B 107.7 .
C42 C41 C45 120.4(9) .
C42 C41 H41 119.8 .
C45 C41 H41 119.8 .
N41 C42 C41 124.4(9) .
N41 C42 H42 117.8 .
C41 C42 H42 117.8 .
N41 C43 C44 125.8(9) .
N41 C43 H43 117.1 .
C44 C43 H43 117.1 .
C43 C44 C45 120.2(10) .
C43 C44 H44 119.9 .
C45 C44 H44 119.9 .
C44 C45 C41 115.3(9) .
C44 C45 C46 122.9(11) .
C41 C45 C46 121.8(11) .
C46 C46 C45 116.6(13) 2_656
C46 C46 H46A 108.1 2_656
C45 C46 H46A 108.1 .
C46 C46 H46B 108.1 2_656
C45 C46 H46B 108.1 .
H46A C46 H46B 107.3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O21 2.002(6) .
Zn1 N41 2.017(7) .
Zn1 O11 2.036(6) .
Zn1 N31 2.060(7) .
O11 C11 1.288(10) .
O12 C11 1.194(10) .
O21 C21 1.269(10) .
O22 C21 1.239(11) .
N31 C32 1.327(10) .
N31 C33 1.338(11) .
N41 C42 1.334(10) .
N41 C43 1.341(11) .
C11 C12 1.501(11) .
C12 C12 1.313(15) 2_776
C12 H12 0.9300 .
C21 C22 1.500(11) .
C22 C22 1.297(14) 2_867
C22 H22 0.9300 .
C31 C32 1.368(11) .
C31 C35 1.403(12) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C34 1.396(12) .
C33 H33 0.9300 .
C34 C35 1.373(12) .
C34 H34 0.9300 .
C35 C36 1.512(12) .
C36 C36 1.476(14) 2_677
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C41 C42 1.372(12) .
C41 C45 1.395(14) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 C44 1.358(11) .
C43 H43 0.9300 .
C44 C45 1.373(13) .
C44 H44 0.9300 .
C45 C46 1.530(13) .
C46 C46 1.319(18) 2_656
C46 H46A 0.9700 .
C46 H46B 0.9700 .
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
O21 Zn1 O11 C11 175.6(5) .
N41 Zn1 O11 C11 39.3(7) .
N31 Zn1 O11 C11 -83.4(6) .
N41 Zn1 O21 C21 72.9(6) .
O11 Zn1 O21 C21 -76.6(5) .
N31 Zn1 O21 C21 -179.7(5) .
O21 Zn1 N31 C32 -158.6(6) .
N41 Zn1 N31 C32 -46.5(7) .
O11 Zn1 N31 C32 96.5(6) .
O21 Zn1 N31 C33 22.6(7) .
N41 Zn1 N31 C33 134.7(7) .
O11 Zn1 N31 C33 -82.3(7) .
O21 Zn1 N41 C42 42.7(7) .
O11 Zn1 N41 C42 177.2(5) .
N31 Zn1 N41 C42 -61.0(7) .
O21 Zn1 N41 C43 -131.3(7) .
O11 Zn1 N41 C43 3.2(8) .
N31 Zn1 N41 C43 125.0(7) .
Zn1 O11 C11 O12 -3.5(11) .
Zn1 O11 C11 C12 176.4(6) .
O12 C11 C12 C12 -13.3(18) 2_776
O11 C11 C12 C12 166.8(11) 2_776
Zn1 O21 C21 O22 -1.8(10) .
Zn1 O21 C21 C22 175.7(6) .
O22 C21 C22 C22 2.8(16) 2_867
O21 C21 C22 C22 -174.8(10) 2_867
C33 N31 C32 C31 0.3(12) .
Zn1 N31 C32 C31 -178.6(6) .
C35 C31 C32 N31 -1.1(13) .
C32 N31 C33 C34 0.4(13) .
Zn1 N31 C33 C34 179.4(7) .
N31 C33 C34 C35 -0.3(14) .
C33 C34 C35 C31 -0.5(13) .
C33 C34 C35 C36 176.6(8) .
C32 C31 C35 C34 1.1(13) .
C32 C31 C35 C36 -176.0(7) .
C34 C35 C36 C36 115.3(12) 2_677
C31 C35 C36 C36 -67.8(14) 2_677
C43 N41 C42 C41 0.9(13) .
Zn1 N41 C42 C41 -173.7(7) .
C45 C41 C42 N41 -1.7(16) .
C42 N41 C43 C44 -0.2(13) .
Zn1 N41 C43 C44 174.2(7) .
N41 C43 C44 C45 0.4(15) .
C43 C44 C45 C41 -1.2(14) .
C43 C44 C45 C46 -179.2(8) .
C42 C41 C45 C44 1.8(15) .
C42 C41 C45 C46 179.8(9) .
C44 C45 C46 C46 -106.9(19) 2_656
C41 C45 C46 C46 75.2(19) 2_656
