#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:46:07 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191577 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/71/7227136.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_7227136
loop_
_publ_author_name
'Kim, Hyun-Chul'
'Huh, Seong'
'Kim, Jin Yeong'
'Moon, Hoi Ri'
'Lee, Do Nam'
'Kim, Youngmee'
_publ_section_title
;
 Zn-MOFs containing flexible α,ω-alkane (or alkene)-dicarboxylates with
 1,2-bis(4-pyridyl)ethylene: comparison with Zn-MOFs containing
 1,2-bis(4-pyridyl)ethane ligands
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              99
_journal_paper_doi               10.1039/C6CE02122K
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C18 H14 I0.1 N2 O4 Zn'
_chemical_formula_weight         400.37
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-05-23 deposited with the CCDC.
2016-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.471(3)
_cell_length_b                   13.306(3)
_cell_length_c                   15.711(3)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0554
_cell_measurement_theta_min      2.4247
_cell_volume                     2607.1(10)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.4013
_diffrn_reflns_av_unetI/netI     0.1182
_diffrn_reflns_Laue_measured_fraction_full 0.929
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            62046
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.229
_diffrn_reflns_theta_min         3.426
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.020
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.2318
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0620P)²+3.0800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.2079
_reflns_Friedel_coverage         0.000
_reflns_number_gt                871
_reflns_number_total             2197
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce02122k2.cif
_cod_data_source_block           ye541Pnna
_cod_depositor_comments
'Adding full bibliography for 7227131--7227136.cif.'
_cod_original_cell_volume        2607.1(9)
_cod_database_code               7227136
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C11 C 0.9678(11) 0.3197(8) 0.1291(6) 0.112(3) Uani 1 1 d . . .
C12 C 1.0107(9) 0.3821(8) 0.0582(6) 0.122(4) Uani 1 1 d . . .
H12 H 1.0674 0.3554 0.0272 0.146 Uiso 1 1 calc R U .
C13 C 0.9760(9) 0.4718(7) 0.0353(5) 0.117(4) Uani 1 1 d . . .
H13 H 0.9190 0.5003 0.0649 0.141 Uiso 1 1 calc R U .
C21 C 0.7260(9) 0.3134(6) 0.4072(5) 0.111(3) Uani 1 1 d . . .
H21 H 0.7674 0.2654 0.4349 0.133 Uiso 1 1 calc R U .
C22 C 0.6529(9) 0.3686(7) 0.4536(5) 0.107(3) Uani 1 1 d . . .
H22 H 0.6445 0.3569 0.5116 0.128 Uiso 1 1 calc R U .
C23 C 0.5926(8) 0.4411(6) 0.4138(6) 0.090(3) Uani 1 1 d . . .
C24 C 0.6048(8) 0.4558(7) 0.3294(6) 0.099(3) Uani 1 1 d . . .
H24 H 0.5645 0.5043 0.3012 0.119 Uiso 1 1 calc R U .
C25 C 0.6756(9) 0.3997(7) 0.2872(6) 0.103(3) Uani 1 1 d . . .
H25 H 0.6820 0.4112 0.2290 0.124 Uiso 1 1 calc R U .
C26 C 0.5137(10) 0.5055(7) 0.4613(5) 0.117(3) Uani 1 1 d . . .
H26 H 0.4822 0.5581 0.4314 0.140 Uiso 1 1 calc R U .
N21 N 0.7391(6) 0.3273(5) 0.3214(4) 0.086(2) Uani 1 1 d . . .
O11 O 0.8924(7) 0.3631(5) 0.1733(4) 0.123(2) Uani 1 1 d . . .
O12 O 0.9919(7) 0.2324(4) 0.1405(4) 0.137(3) Uani 1 1 d . . .
Zn1 Zn 0.85009(12) 0.2500 0.2500 0.0870(6) Uani 1 2 d S T P
I1 I 0.887(4) 0.278(4) 0.852(3) 0.39(2) Uiso 0.05 1 d . . P
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'
I I -0.4742 1.8119 '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
O12 C11 O11 121.7(10) . .
O12 C11 C12 123.7(11) . .
O11 C11 C12 114.2(10) . .
O12 C11 Zn1 71.8(6) . .
O11 C11 Zn1 49.9(4) . .
C12 C11 Zn1 163.4(10) . .
C13 C12 C11 126.2(10) . .
C13 C12 H12 116.9 . .
C11 C12 H12 116.9 . .
C12 C13 C13 122.3(12) . 5_765
C12 C13 H13 118.8 . .
C13 C13 H13 118.8 5_765 .
N21 C21 C22 121.8(8) . .
N21 C21 H21 119.1 . .
C22 C21 H21 119.1 . .
C23 C22 C21 119.7(8) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C24 C23 C22 119.2(9) . .
C24 C23 C26 118.6(9) . .
C22 C23 C26 122.2(9) . .
C25 C24 C23 118.9(9) . .
C25 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
C24 C25 N21 125.9(9) . .
C24 C25 H25 117.1 . .
N21 C25 H25 117.1 . .
C26 C26 C23 125.8(13) 5_666 .
C26 C26 H26 117.1 5_666 .
C23 C26 H26 117.1 . .
C25 N21 C21 114.5(8) . .
C25 N21 Zn1 122.1(6) . .
C21 N21 Zn1 123.3(7) . .
C11 O11 Zn1 100.2(6) . .
C11 O12 Zn1 80.5(7) . .
O11 Zn1 O11 149.4(5) 4 .
O11 Zn1 N21 97.5(3) 4 4
O11 Zn1 N21 103.0(3) . 4
O11 Zn1 N21 103.0(3) 4 .
O11 Zn1 N21 97.5(3) . .
N21 Zn1 N21 95.4(4) 4 .
O11 Zn1 O12 99.1(3) 4 .
O11 Zn1 O12 57.6(2) . .
N21 Zn1 O12 93.1(3) 4 .
N21 Zn1 O12 154.9(2) . .
O11 Zn1 O12 57.6(2) 4 4
O11 Zn1 O12 99.1(3) . 4
N21 Zn1 O12 154.9(2) 4 4
N21 Zn1 O12 93.1(3) . 4
O12 Zn1 O12 88.9(3) . 4
O11 Zn1 C11 124.5(4) 4 .
O11 Zn1 C11 29.9(3) . .
N21 Zn1 C11 99.3(3) 4 .
N21 Zn1 C11 127.3(3) . .
O12 Zn1 C11 27.7(3) . .
O12 Zn1 C11 94.1(3) 4 .
O11 Zn1 C11 29.9(3) 4 4
O11 Zn1 C11 124.5(4) . 4
N21 Zn1 C11 127.3(3) 4 4
N21 Zn1 C11 99.3(3) . 4
O12 Zn1 C11 94.1(3) . 4
O12 Zn1 C11 27.7(3) 4 4
C11 Zn1 C11 110.5(6) . 4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 O12 1.213(11) .
C11 O11 1.304(11) .
C11 C12 1.489(12) .
C11 Zn1 2.573(11) .
C12 C13 1.320(12) .
C12 H12 0.9300 .
C13 C13 1.467(17) 5_765
C13 H13 0.9300 .
C21 N21 1.371(9) .
C21 C22 1.379(11) .
C21 H21 0.9300 .
C22 C23 1.374(11) .
C22 H22 0.9300 .
C23 C24 1.349(11) .
C23 C26 1.503(12) .
C24 C25 1.333(11) .
C24 H24 0.9300 .
C25 N21 1.359(10) .
C25 H25 0.9300 .
C26 C26 1.272(16) 5_666
C26 H26 0.9300 .
N21 Zn1 2.057(7) .
O11 Zn1 1.999(5) .
O12 Zn1 2.479(8) .
Zn1 O11 1.999(5) 4
Zn1 N21 2.057(7) 4
Zn1 O12 2.479(8) 4
Zn1 C11 2.573(11) 4
