#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:46:07 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191577 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/71/7227134.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_7227134
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 N2 O4 Zn'
_chemical_formula_weight         387.68
_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           'APEX2 v2014.1-1'
_audit_update_record
;
2015-11-24 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                   12.396(3)
_cell_length_b                   13.262(3)
_cell_length_c                   15.772(3)
_cell_measurement_reflns_used    71
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.1350
_cell_measurement_theta_min      3.5428
_cell_volume                     2592.8(10)
_computing_cell_refinement       'APEX2 v2014.1-1 (Bruker AXS)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.962
_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  0.1297
_diffrn_reflns_av_unetI/netI     0.0978
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            76212
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.596
_diffrn_reflns_theta_min         3.072
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         3200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.859
_refine_ls_R_factor_all          0.2084
_refine_ls_R_factor_gt           0.0753
_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)+(0.1276P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2263
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1276
_reflns_number_total             3200
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce02122k2.cif
_cod_data_source_block           ye376pnna_sqd
_cod_depositor_comments
'Adding full bibliography for 7227131--7227136.cif.'
_cod_original_cell_volume        2592.9(9)
_cod_database_code               7227134
_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.
;
_platon_squeeze_void_probe_radius 1.20
_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 0.9645(5) 0.3227(5) 0.1291(3) 0.0947(15) Uani 1 1 d . . .
C12 C 1.0119(5) 0.3822(4) 0.0575(3) 0.1103(17) Uani 1 1 d . . .
H12 H 1.0698 0.3558 0.0273 0.132 Uiso 1 1 calc R U .
C13 C 0.9732(5) 0.4714(4) 0.0364(3) 0.1171(19) Uani 1 1 d . . .
H13 H 0.9146 0.4988 0.0651 0.140 Uiso 1 1 calc R U .
C21 C 0.7260(5) 0.3150(3) 0.4051(3) 0.1007(16) Uani 1 1 d . . .
H21 H 0.7677 0.2663 0.4322 0.121 Uiso 1 1 calc R U .
C22 C 0.6541(5) 0.3686(4) 0.4530(3) 0.1042(16) Uani 1 1 d . . .
H22 H 0.6482 0.3565 0.5109 0.125 Uiso 1 1 calc R U .
C23 C 0.5901(3) 0.4411(3) 0.4149(3) 0.0785(12) Uani 1 1 d . . .
C24 C 0.6041(4) 0.4553(4) 0.3290(3) 0.0969(15) Uani 1 1 d . . .
H24 H 0.5634 0.5032 0.3003 0.116 Uiso 1 1 calc R U .
C25 C 0.6778(4) 0.3987(3) 0.2867(3) 0.0837(12) Uani 1 1 d . . .
H25 H 0.6855 0.4099 0.2288 0.100 Uiso 1 1 calc R U .
C26 C 0.5136(4) 0.5086(3) 0.4623(3) 0.0986(15) Uani 1 1 d . . .
H26 H 0.4855 0.5649 0.4350 0.118 Uiso 1 1 calc R U .
N21 N 0.7399(3) 0.3281(2) 0.3222(2) 0.0767(10) Uani 1 1 d . . .
O11 O 0.8930(3) 0.3633(2) 0.1737(2) 0.1067(11) Uani 1 1 d . . .
O12 O 0.9950(4) 0.2324(3) 0.1389(3) 0.1271(14) Uani 1 1 d . . .
Zn1 Zn 0.85136(7) 0.2500 0.2500 0.0817(4) Uani 1 2 d S T 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'
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 C11 O12 123.4(5) . .
O11 C11 C12 118.3(5) . .
O12 C11 C12 118.3(6) . .
O11 C11 Zn1 49.8(2) . .
O12 C11 Zn1 73.5(3) . .
C12 C11 Zn1 167.5(5) . .
C13 C12 C11 121.4(5) . .
C12 C13 C13 118.6(7) . 5_765
N21 C21 C22 124.0(4) . .
C21 C22 C23 119.7(4) . .
C24 C23 C22 116.7(4) . .
C24 C23 C26 119.1(4) . .
C22 C23 C26 124.0(4) . .
C25 C24 C23 119.5(4) . .
N21 C25 C24 124.7(4) . .
C26 C26 C23 122.0(6) 5_666 .
C21 N21 C25 115.4(4) . .
C21 N21 Zn1 124.2(3) . .
C25 N21 Zn1 120.4(3) . .
C11 O11 Zn1 101.5(3) . .
O11 Zn1 O11 150.0(2) . 4
O11 Zn1 N21 97.34(14) . .
O11 Zn1 N21 102.62(14) 4 .
O11 Zn1 N21 102.62(14) . 4
O11 Zn1 N21 97.34(14) 4 4
N21 Zn1 N21 96.17(18) . 4
O11 Zn1 C11 28.70(15) . .
O11 Zn1 C11 126.35(19) 4 .
N21 Zn1 C11 126.01(18) . .
N21 Zn1 C11 98.34(14) 4 .
O11 Zn1 C11 126.4(2) . 4
O11 Zn1 C11 28.70(15) 4 4
N21 Zn1 C11 98.34(14) . 4
N21 Zn1 C11 126.01(18) 4 4
C11 Zn1 C11 113.5(3) . 4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 O11 1.252(6) .
C11 O12 1.265(6) .
C11 C12 1.498(7) .
C11 Zn1 2.556(5) .
C12 C13 1.318(7) .
C13 C13 1.527(10) 5_765
C21 N21 1.332(5) .
C21 C22 1.368(6) .
C22 C23 1.383(6) .
C23 C24 1.379(6) .
C23 C26 1.503(7) .
C24 C25 1.358(6) .
C25 N21 1.334(5) .
C26 C26 1.257(10) 5_666
N21 Zn1 2.068(3) .
O11 Zn1 1.993(3) .
Zn1 O11 1.993(3) 4
Zn1 N21 2.068(3) 4
Zn1 C11 2.556(5) 4
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 -0.250 0.107 0.750 552 48 ' '
2 0.250 0.634 0.250 552 48 ' '
