#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:14:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179620 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/84/4508445.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_4508445
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            'C18 H22 N2 O5 Zn'
_chemical_formula_weight         411.75
_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           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5081(9)
_cell_length_b                   16.6714(14)
_cell_length_c                   12.2960(10)
_cell_measurement_reflns_used    3997
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      2.29
_cell_volume                     2154.1(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 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10481
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2019
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0653
_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)+(0.1446P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.1979
_reflns_number_gt                1413
_reflns_number_total             2019
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4009703_si_001.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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      Pnna
_cod_database_code               4508445
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 0.09905(5) 0.2500 0.2500 0.0428(3) Uani 1 2 d S
N21 N 0.2268(3) 0.32221(17) 0.3313(2) 0.0444(7) Uani 1 1 d .
O11 O 0.0233(4) 0.30045(19) 0.1271(3) 0.0913(13) Uani 1 1 d D
O12 O -0.0439(6) 0.4028(3) 0.2218(4) 0.1082(17) Uani 1 1 d D
C11 C -0.0300(4) 0.3671(2) 0.1331(4) 0.0699(13) Uani 1 1 d D
C12 C -0.0922(5) 0.4008(3) 0.0341(5) 0.0743(15) Uani 1 1 d .
H12A H -0.0678 0.3675 -0.0271 0.089 Uiso 1 1 calc R
H12B H -0.1834 0.3951 0.0431 0.089 Uiso 1 1 calc R
C13 C -0.0665(6) 0.4857(4) 0.0038(7) 0.099(2) Uani 1 1 d .
H13A H -0.1065 0.4952 -0.0661 0.119 Uiso 1 1 calc R
H13B H -0.1099 0.5194 0.0564 0.119 Uiso 1 1 calc R
C21 C 0.2859(5) 0.3826(3) 0.2805(4) 0.0610(12) Uani 1 1 d .
H21 H 0.2610 0.3955 0.2101 0.073 Uiso 1 1 calc R
C22 C 0.3817(5) 0.4261(3) 0.3280(4) 0.0619(12) Uani 1 1 d .
H22 H 0.4229 0.4664 0.2892 0.074 Uiso 1 1 calc R
C23 C 0.4169(4) 0.4094(2) 0.4357(4) 0.0513(10) Uani 1 1 d .
C24 C 0.3539(5) 0.3494(2) 0.4871(3) 0.0595(11) Uani 1 1 d .
H24 H 0.3736 0.3370 0.5589 0.071 Uiso 1 1 calc R
C25 C 0.2602(5) 0.3065(2) 0.4331(4) 0.0573(11) Uani 1 1 d .
H25 H 0.2192 0.2651 0.4697 0.069 Uiso 1 1 calc R
C26 C 0.5199(5) 0.4562(2) 0.4904(4) 0.0628(12) Uani 1 1 d .
H26A H 0.5959 0.4550 0.4457 0.075 Uiso 1 1 calc R
H26B H 0.5400 0.4314 0.5597 0.075 Uiso 1 1 calc R
O1W O 0.7500 0.5000 0.2868(12) 0.167(3) Uiso 1 2 d SD
H1W H 0.794(11) 0.547(4) 0.269(12) 0.250 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
O11 Zn1 O11 130.6(3) . 4
O11 Zn1 N21 113.53(14) . .
O11 Zn1 N21 98.33(14) 4 .
O11 Zn1 N21 98.33(14) . 4
O11 Zn1 N21 113.53(14) 4 4
N21 Zn1 N21 98.74(17) . 4
C25 N21 C21 117.9(3) . .
C25 N21 Zn1 121.0(3) . .
C21 N21 Zn1 121.0(3) . .
C11 O11 Zn1 122.3(3) . .
O11 C11 O12 121.9(4) . .
O11 C11 C12 118.9(4) . .
O12 C11 C12 118.8(4) . .
C13 C12 C11 118.9(5) . .
C13 C12 H12A 107.6 . .
C11 C12 H12A 107.6 . .
C13 C12 H12B 107.6 . .
C11 C12 H12B 107.6 . .
H12A C12 H12B 107.0 . .
C13 C13 C12 119.6(7) 5_565 .
C13 C13 H13A 107.4 5_565 .
C12 C13 H13A 107.4 . .
C13 C13 H13B 107.4 5_565 .
C12 C13 H13B 107.4 . .
H13A C13 H13B 107.0 . .
N21 C21 C22 122.7(4) . .
N21 C21 H21 118.7 . .
C22 C21 H21 118.7 . .
C21 C22 C23 119.3(4) . .
C21 C22 H22 120.3 . .
C23 C22 H22 120.3 . .
C24 C23 C22 117.3(4) . .
C24 C23 C26 122.0(4) . .
C22 C23 C26 120.7(4) . .
C23 C24 C25 120.3(4) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
N21 C25 C24 122.5(4) . .
N21 C25 H25 118.7 . .
C24 C25 H25 118.7 . .
C23 C26 C26 111.6(5) . 5_666
C23 C26 H26A 109.3 . .
C26 C26 H26A 109.3 5_666 .
C23 C26 H26B 109.3 . .
C26 C26 H26B 109.3 5_666 .
H26A C26 H26B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O11 1.904(3) .
Zn1 O11 1.904(3) 4
Zn1 N21 2.062(3) .
Zn1 N21 2.062(3) 4
N21 C25 1.326(5) .
N21 C21 1.337(6) .
O11 C11 1.2475(19) .
O12 C11 1.250(2) .
C11 C12 1.491(7) .
C12 C13 1.488(8) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C13 1.480(13) 5_565
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C21 C22 1.372(6) .
C21 H21 0.9300 .
C22 C23 1.404(7) .
C22 H22 0.9300 .
C23 C24 1.355(6) .
C23 C26 1.494(6) .
C24 C25 1.386(6) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C26 1.537(8) 5_666
C26 H26A 0.9700 .
C26 H26B 0.9700 .
O1W H1W 0.930(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
_geom_torsion_site_symmetry_4
O11 Zn1 N21 C25 160.7(3) . .
O11 Zn1 N21 C25 19.3(4) 4 .
N21 Zn1 N21 C25 -96.2(3) 4 .
O11 Zn1 N21 C21 -24.5(4) . .
O11 Zn1 N21 C21 -165.9(3) 4 .
N21 Zn1 N21 C21 78.6(3) 4 .
O11 Zn1 O11 C11 72.9(4) 4 .
N21 Zn1 O11 C11 -52.7(5) . .
N21 Zn1 O11 C11 -156.1(4) 4 .
Zn1 O11 C11 O12 -4.4(8) . .
Zn1 O11 C11 C12 -177.2(4) . .
O11 C11 C12 C13 -132.5(7) . .
O12 C11 C12 C13 54.5(8) . .
C11 C12 C13 C13 51.1(13) . 5_565
C25 N21 C21 C22 2.5(7) . .
Zn1 N21 C21 C22 -172.5(4) . .
N21 C21 C22 C23 -2.5(8) . .
C21 C22 C23 C24 0.7(7) . .
C21 C22 C23 C26 -179.4(4) . .
C22 C23 C24 C25 0.9(7) . .
C26 C23 C24 C25 -179.0(4) . .
C21 N21 C25 C24 -0.7(7) . .
Zn1 N21 C25 C24 174.2(3) . .
C23 C24 C25 N21 -1.0(7) . .
C24 C23 C26 C26 -112.5(6) . 5_666
C22 C23 C26 C26 67.6(7) . 5_666
