#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:46:07 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191577 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/71/7227135.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_7227135
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            'C16 H12 N2 O4 Zn'
_chemical_formula_weight         361.65
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 95.7932(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8583(2)
_cell_length_b                   21.4370(5)
_cell_length_c                   13.5925(3)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.0554
_cell_measurement_theta_min      2.4247
_cell_volume                     2567.97(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_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.981
_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  0.0597
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43787
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.404
_diffrn_reflns_theta_min         3.563
_exptl_absorpt_coefficient_mu    0.969
_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    0.935
_exptl_crystal_description       rod
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         3173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0399P)²+0.8133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2604
_reflns_number_total             3173
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce02122k2.cif
_cod_data_source_block           ye527c2c_sqd
_cod_depositor_comments
'Adding full bibliography for 7227131--7227136.cif.'
_cod_database_code               7227135
_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.
;
_shelx_estimated_absorpt_t_min   0.773
_shelx_estimated_absorpt_t_max   0.909
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.6907(2) 0.67976(10) 0.91481(15) 0.0485(5) Uani 1 1 d . . .
C2 C 0.7610(2) 0.72004(10) 0.99578(15) 0.0527(5) Uani 1 1 d . . .
H2 H 0.8261 0.7010 1.0447 0.063 Uiso 1 1 calc R U .
C3 C 0.4007(3) 0.54496(11) 0.86730(17) 0.0604(6) Uani 1 1 d . . .
H3 H 0.4998 0.5314 0.8637 0.072 Uiso 1 1 calc R U .
C4 C 0.3085(3) 0.51002(12) 0.9204(2) 0.0686(7) Uani 1 1 d . . .
H4 H 0.3448 0.4735 0.9512 0.082 Uiso 1 1 calc R U .
C5 C 0.1625(3) 0.52892(12) 0.92794(19) 0.0685(7) Uani 1 1 d . . .
C6 C 0.1145(3) 0.58294(14) 0.8783(2) 0.0844(9) Uani 1 1 d . . .
H6 H 0.0160 0.5973 0.8810 0.101 Uiso 1 1 calc R U .
C7 C 0.2128(3) 0.61511(13) 0.8251(2) 0.0732(8) Uani 1 1 d . . .
H7 H 0.1778 0.6507 0.7909 0.088 Uiso 1 1 calc R U .
C8 C 0.0672(3) 0.49182(14) 0.9898(2) 0.0822(8) Uani 1 1 d . . .
H8 H 0.1063 0.4543 1.0157 0.099 Uiso 1 1 calc R U .
N1 N 0.35581(18) 0.59758(8) 0.82035(12) 0.0492(4) Uani 1 1 d . . .
O1 O 0.7128(2) 0.62343(8) 0.91808(13) 0.0752(5) Uani 1 1 d . . .
O2 O 0.60820(17) 0.70693(6) 0.84530(10) 0.0556(4) Uani 1 1 d . . .
Zn1 Zn 0.5000 0.65141(2) 0.7500 0.03868(12) 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
O1 C1 O2 123.74(19) . .
O1 C1 C2 119.57(18) . .
O2 C1 C2 116.69(18) . .
C2 C2 C1 125.6(2) 7_667 .
C2 C2 H2 117.2 7_667 .
C1 C2 H2 117.2 . .
N1 C3 C4 123.3(2) . .
N1 C3 H3 118.3 . .
C4 C3 H3 118.3 . .
C3 C4 C5 119.8(2) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C4 C5 C6 117.2(2) . .
C4 C5 C8 118.7(2) . .
C6 C5 C8 124.1(2) . .
C7 C6 C5 119.8(2) . .
C7 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
N1 C7 C6 122.8(2) . .
N1 C7 H7 118.6 . .
C6 C7 H7 118.6 . .
C8 C8 C5 124.3(3) 5_567 .
C8 C8 H8 117.9 5_567 .
C5 C8 H8 117.9 . .
C7 N1 C3 117.05(18) . .
C7 N1 Zn1 120.65(15) . .
C3 N1 Zn1 122.24(14) . .
C1 O2 Zn1 114.96(13) . .
O2 Zn1 O2 104.30(8) . 2_656
O2 Zn1 N1 111.79(7) . 2_656
O2 Zn1 N1 109.03(7) 2_656 2_656
O2 Zn1 N1 109.03(7) . .
O2 Zn1 N1 111.80(7) 2_656 .
N1 Zn1 N1 110.74(10) 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.223(3) .
C1 O2 1.275(2) .
C1 C2 1.485(3) .
C2 C2 1.306(4) 7_667
C2 H2 0.9300 .
C3 N1 1.337(3) .
C3 C4 1.366(3) .
C3 H3 0.9300 .
C4 C5 1.369(3) .
C4 H4 0.9300 .
C5 C6 1.386(4) .
C5 C8 1.482(3) .
C6 C7 1.372(3) .
C6 H6 0.9300 .
C7 N1 1.330(3) .
C7 H7 0.9300 .
C8 C8 1.298(5) 5_567
C8 H8 0.9300 .
N1 Zn1 2.0308(16) .
O2 Zn1 1.9398(14) .
Zn1 O2 1.9398(14) 2_656
Zn1 N1 2.0307(16) 2_656
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 -0.113 0.250 0.067 638 158 ' '
2 0.031 0.750 0.120 638 158 ' '
