#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:14:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179620 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/84/4508442.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_4508442
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 H22 N2 O7 Zn'
_chemical_formula_weight         419.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.74(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.895(2)
_cell_length_b                   13.052(3)
_cell_length_c                   13.536(3)
_cell_measurement_reflns_used    2102
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.45
_cell_volume                     1915.2(7)
_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      170(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10581
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  0.9017
_exptl_absorpt_correction_T_min  0.7781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS: Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3726
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0455P)²+0.1273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                3135
_reflns_number_total             3726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4009703_si_001.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/n
_cod_database_code               4508442
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.70101(2) 1.119754(16) 0.172661(15) 0.02542(10) Uani 1 1 d .
O11 O 0.55348(14) 1.18921(11) 0.10485(10) 0.0354(4) Uani 1 1 d .
O12 O 0.69802(14) 1.24314(12) 0.01614(11) 0.0395(4) Uani 1 1 d .
O13 O 0.28733(14) 1.27399(11) -0.24516(11) 0.0387(4) Uani 1 1 d .
O14 O 0.39965(15) 1.41014(12) -0.20400(12) 0.0440(4) Uani 1 1 d .
N21 N 0.60439(16) 1.02958(12) 0.26353(12) 0.0298(4) Uani 1 1 d .
N22 N 0.27946(15) 0.48666(13) 0.58858(12) 0.0285(4) Uani 1 1 d .
C11 C 0.5897(2) 1.24413(16) 0.03526(14) 0.0309(5) Uani 1 1 d .
C12 C 0.4959(2) 1.30787(18) -0.02553(15) 0.0383(5) Uani 1 1 d .
H12A H 0.5318 1.3754 -0.0396 0.046 Uiso 1 1 calc R
H12B H 0.4234 1.3194 0.0118 0.046 Uiso 1 1 calc R
C13 C 0.4561(2) 1.25288(17) -0.12227(17) 0.0415(6) Uani 1 1 d .
H13A H 0.5306 1.2315 -0.1533 0.050 Uiso 1 1 calc R
H13B H 0.4101 1.1902 -0.1076 0.050 Uiso 1 1 calc R
C14 C 0.3766(2) 1.31755(17) -0.19480(15) 0.0336(5) Uani 1 1 d .
C21 C 0.6538(2) 0.99447(18) 0.35139(16) 0.0412(5) Uani 1 1 d .
H21 H 0.7355 1.0144 0.3747 0.049 Uiso 1 1 calc R
C22 C 0.5908(3) 0.9306(2) 0.40928(18) 0.0478(6) Uani 1 1 d .
H22 H 0.6290 0.9080 0.4716 0.057 Uiso 1 1 calc R
C23 C 0.4735(2) 0.89935(16) 0.37807(18) 0.0403(6) Uani 1 1 d .
C24 C 0.4221(2) 0.93656(18) 0.28777(18) 0.0428(6) Uani 1 1 d .
H24 H 0.3406 0.9175 0.2631 0.051 Uiso 1 1 calc R
C25 C 0.4890(2) 1.00106(17) 0.23393(17) 0.0371(5) Uani 1 1 d .
H25 H 0.4514 1.0267 0.1725 0.045 Uiso 1 1 calc R
C26 C 0.4081(3) 0.82414(18) 0.4377(2) 0.0540(7) Uani 1 1 d .
H26A H 0.3182 0.8280 0.4178 0.065 Uiso 1 1 calc R
H26B H 0.4226 0.8421 0.5089 0.065 Uiso 1 1 calc R
C27 C 0.4525(2) 0.71642(18) 0.42235(18) 0.0457(6) Uani 1 1 d .
H27A H 0.4380 0.6994 0.3509 0.055 Uiso 1 1 calc R
H27B H 0.5425 0.7136 0.4414 0.055 Uiso 1 1 calc R
C28 C 0.3908(2) 0.63674(16) 0.48053(17) 0.0360(5) Uani 1 1 d .
C29 C 0.3385(3) 0.55091(18) 0.43577(16) 0.0447(6) Uani 1 1 d .
H29 H 0.3398 0.5417 0.3663 0.054 Uiso 1 1 calc R
C210 C 0.2842(2) 0.47817(18) 0.49037(16) 0.0409(6) Uani 1 1 d .
H210 H 0.2486 0.4195 0.4572 0.049 Uiso 1 1 calc R
C211 C 0.3308(2) 0.57013(17) 0.63185(16) 0.0395(5) Uani 1 1 d .
H211 H 0.3286 0.5779 0.7014 0.047 Uiso 1 1 calc R
C212 C 0.3864(2) 0.64511(18) 0.58163(17) 0.0438(6) Uani 1 1 d .
H212 H 0.4220 0.7029 0.6163 0.053 Uiso 1 1 calc R
O1W O 0.12816(17) 0.99541(14) 0.31756(17) 0.0580(5) Uani 1 1 d D
H1WA H 0.0540(10) 1.019(2) 0.315(2) 0.070 Uiso 1 1 d D
H1WB H 0.130(3) 0.9304(4) 0.308(2) 0.070 Uiso 1 1 d D
O2W O 0.7827(2) 0.33444(16) 0.85135(15) 0.0636(6) Uani 1 1 d D
H2WA H 0.749(3) 0.305(2) 0.8986(16) 0.076 Uiso 1 1 d D
H2WB H 0.745(3) 0.3917(13) 0.840(2) 0.076 Uiso 1 1 d D
O3W O 0.3767(2) 0.28627(15) 0.21304(17) 0.0706(6) Uani 1 1 d D
H3WA H 0.354(3) 0.252(2) 0.2624(16) 0.085 Uiso 1 1 d D
H3WB H 0.430(2) 0.253(2) 0.183(2) 0.085 Uiso 1 1 d 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
O13 Zn1 O11 105.04(7) 4_686 .
O13 Zn1 N22 126.56(7) 4_686 4_675
O11 Zn1 N22 114.71(7) . 4_675
O13 Zn1 N21 108.04(7) 4_686 .
O11 Zn1 N21 95.63(7) . .
N22 Zn1 N21 102.21(7) 4_675 .
C11 O11 Zn1 107.55(13) . .
C14 O13 Zn1 106.70(13) . 4_585
C25 N21 C21 117.08(19) . .
C25 N21 Zn1 120.09(14) . .
C21 N21 Zn1 122.79(15) . .
C211 N22 C210 116.57(18) . .
C211 N22 Zn1 119.52(13) . 4_576
C210 N22 Zn1 123.90(14) . 4_576
O12 C11 O11 121.42(19) . .
O12 C11 C12 120.33(19) . .
O11 C11 C12 118.2(2) . .
C11 C12 C13 109.34(18) . .
C11 C12 H12A 109.8 . .
C13 C12 H12A 109.8 . .
C11 C12 H12B 109.8 . .
C13 C12 H12B 109.8 . .
H12A C12 H12B 108.3 . .
C14 C13 C12 113.21(19) . .
C14 C13 H13A 108.9 . .
C12 C13 H13A 108.9 . .
C14 C13 H13B 108.9 . .
C12 C13 H13B 108.9 . .
H13A C13 H13B 107.7 . .
O14 C14 O13 122.33(19) . .
O14 C14 C13 120.2(2) . .
O13 C14 C13 117.49(19) . .
N21 C21 C22 122.4(2) . .
N21 C21 H21 118.8 . .
C22 C21 H21 118.8 . .
C23 C22 C21 120.7(2) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C22 C23 C24 116.9(2) . .
C22 C23 C26 120.7(2) . .
C24 C23 C26 122.3(2) . .
C25 C24 C23 119.8(2) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
N21 C25 C24 123.2(2) . .
N21 C25 H25 118.4 . .
C24 C25 H25 118.4 . .
C23 C26 C27 111.1(2) . .
C23 C26 H26A 109.4 . .
C27 C26 H26A 109.4 . .
C23 C26 H26B 109.4 . .
C27 C26 H26B 109.4 . .
H26A C26 H26B 108.0 . .
C28 C27 C26 114.0(2) . .
C28 C27 H27A 108.8 . .
C26 C27 H27A 108.8 . .
C28 C27 H27B 108.8 . .
C26 C27 H27B 108.8 . .
H27A C27 H27B 107.6 . .
C29 C28 C212 116.7(2) . .
C29 C28 C27 121.5(2) . .
C212 C28 C27 121.8(2) . .
C28 C29 C210 120.7(2) . .
C28 C29 H29 119.7 . .
C210 C29 H29 119.7 . .
N22 C210 C29 122.6(2) . .
N22 C210 H210 118.7 . .
C29 C210 H210 118.7 . .
N22 C211 C212 123.6(2) . .
N22 C211 H211 118.2 . .
C212 C211 H211 118.2 . .
C211 C212 C28 119.9(2) . .
C211 C212 H212 120.1 . .
C28 C212 H212 120.1 . .
H1WA O1W H1WB 112(3) . .
H2WA O2W H2WB 107(3) . .
H3WA O3W H3WB 111(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O13 1.9585(15) 4_686
Zn1 O11 1.9882(15) .
Zn1 N22 2.0369(17) 4_675
Zn1 N21 2.0653(17) .
O11 C11 1.277(2) .
O12 C11 1.234(3) .
O13 C14 1.265(3) .
O13 Zn1 1.9586(15) 4_585
O14 C14 1.243(3) .
N21 C25 1.334(3) .
N21 C21 1.336(3) .
N22 C211 1.333(3) .
N22 C210 1.340(3) .
N22 Zn1 2.0370(17) 4_576
C11 C12 1.498(3) .
C12 C13 1.518(3) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.502(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C21 C22 1.374(3) .
C21 H21 0.9500 .
C22 C23 1.367(4) .
C22 H22 0.9500 .
C23 C24 1.381(3) .
C23 C26 1.496(3) .
C24 C25 1.370(3) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.508(3) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.503(3) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.371(3) .
C28 C212 1.379(3) .
C29 C210 1.373(3) .
C29 H29 0.9500 .
C210 H210 0.9500 .
C211 C212 1.367(3) .
C211 H211 0.9500 .
C212 H212 0.9500 .
O1W H1WA 0.860(2) .
O1W H1WB 0.860(2) .
O2W H2WA 0.860(2) .
O2W H2WB 0.860(2) .
O3W H3WA 0.859(2) .
O3W H3WB 0.860(2) .
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
O13 Zn1 O11 C11 76.00(14) 4_686
N22 Zn1 O11 C11 -67.38(15) 4_675
N21 Zn1 O11 C11 -173.60(13) .
O13 Zn1 N21 C25 136.59(16) 4_686
O11 Zn1 N21 C25 28.76(17) .
N22 Zn1 N21 C25 -88.05(17) 4_675
O13 Zn1 N21 C21 -45.72(19) 4_686
O11 Zn1 N21 C21 -153.56(17) .
N22 Zn1 N21 C21 89.63(18) 4_675
Zn1 O11 C11 O12 4.1(2) .
Zn1 O11 C11 C12 -177.89(15) .
O12 C11 C12 C13 78.9(3) .
O11 C11 C12 C13 -99.1(2) .
C11 C12 C13 C14 -171.4(2) .
Zn1 O13 C14 O14 -2.2(3) 4_585
Zn1 O13 C14 C13 178.02(16) 4_585
C12 C13 C14 O14 39.4(3) .
C12 C13 C14 O13 -140.9(2) .
C25 N21 C21 C22 0.8(3) .
Zn1 N21 C21 C22 -176.90(19) .
N21 C21 C22 C23 0.7(4) .
C21 C22 C23 C24 -1.3(4) .
C21 C22 C23 C26 175.7(2) .
C22 C23 C24 C25 0.5(4) .
C26 C23 C24 C25 -176.5(2) .
C21 N21 C25 C24 -1.7(3) .
Zn1 N21 C25 C24 176.11(18) .
C23 C24 C25 N21 1.1(4) .
C22 C23 C26 C27 -78.1(3) .
C24 C23 C26 C27 98.8(3) .
C23 C26 C27 C28 179.7(2) .
C26 C27 C28 C29 128.5(3) .
C26 C27 C28 C212 -52.9(3) .
C212 C28 C29 C210 0.4(4) .
C27 C28 C29 C210 179.0(2) .
C211 N22 C210 C29 -0.1(4) .
Zn1 N22 C210 C29 -179.55(19) 4_576
C28 C29 C210 N22 -0.1(4) .
C210 N22 C211 C212 0.0(4) .
Zn1 N22 C211 C212 179.4(2) 4_576
N22 C211 C212 C28 0.3(4) .
C29 C28 C212 C211 -0.5(4) .
C27 C28 C212 C211 -179.1(2) .
