#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:46:07 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191577 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/71/7227133.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_7227133
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 H18 N2 O4 Zn'
_chemical_formula_weight         391.71
_chemical_name_common            CIH065R
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2015-11-24 deposited with the CCDC.
2016-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                97.1850(16)
_cell_angle_beta                 96.2776(17)
_cell_angle_gamma                102.7454(16)
_cell_formula_units_Z            2
_cell_length_a                   8.1425(2)
_cell_length_b                   9.1496(2)
_cell_length_c                   11.5118(3)
_cell_measurement_reflns_used    6589
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      26.0183
_cell_measurement_theta_min      2.3097
_cell_volume                     821.58(4)
_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_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1189
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19976
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.521
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.484
_refine_ls_extinction_coef       0.092(9)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0650
_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)+(0.0757P)²+1.2231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                2141
_reflns_number_total             2789
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce02122k2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7227131--7227136.cif.'
_cod_database_code               7227133
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_posn
_atom_site_occupancy
C C11 0.1452(8) 0.1466(7) 0.2168(5) 0.0481(16) Uani d . . 1
C C12 -0.0032(10) 0.1524(9) 0.1307(6) 0.064(2) Uani d . . 1
H H12A -0.106 0.1163 0.1644 0.077 Uiso calc U R 1
H H12B 0.0035 0.2577 0.1224 0.077 Uiso calc U R 1
C C13 -0.0199(13) 0.0685(11) 0.0163(7) 0.096(3) Uani d . . 1
H H13A -0.1386 0.0533 -0.016 0.115 Uiso calc U R 1
H H13B 0.0437 0.138 -0.029 0.115 Uiso calc U R 1
C C21 0.7201(7) 0.1874(6) 0.4479(5) 0.0348(12) Uani d . . 1
C C22 0.8614(7) 0.3072(6) 0.4175(5) 0.0389(13) Uani d . . 1
H H22A 0.82 0.3431 0.3467 0.047 Uiso calc U R 1
H H22B 0.9543 0.2616 0.3997 0.047 Uiso calc U R 1
C C23 0.9289(7) 0.4422(6) 0.5155(5) 0.0394(13) Uani d . . 1
H H23A 0.8368 0.4896 0.5321 0.047 Uiso calc U R 1
H H23B 0.9684 0.4064 0.5868 0.047 Uiso calc U R 1
C C31 0.4806(8) -0.0871(7) 0.1524(5) 0.0444(14) Uani d . . 1
H H31 0.5589 0.0061 0.1718 0.053 Uiso calc U R 1
C C32 0.4857(9) -0.1769(8) 0.0483(5) 0.0541(17) Uani d . . 1
H H32 0.5649 -0.1432 -0.0007 0.065 Uiso calc U R 1
C C33 0.3743(9) -0.3157(8) 0.0167(5) 0.0539(17) Uani d . . 1
C C34 0.2614(10) -0.3596(7) 0.0951(6) 0.0559(17) Uani d . . 1
H H34 0.1847 -0.4538 0.0783 0.067 Uiso calc U R 1
C C35 0.2628(9) -0.2621(7) 0.1997(5) 0.0504(16) Uani d . . 1
H H35 0.1866 -0.2937 0.2512 0.06 Uiso calc U R 1
C C36 0.3842(10) -0.4043(9) -0.0980(6) 0.065(2) Uani d . . 1
H H36 0.4682 -0.362 -0.1408 0.078 Uiso calc U R 1
C C37 0.2868(10) 0.4646(8) 0.8556(6) 0.0613(19) Uani d . . 1
H H37 0.2004 0.4226 0.8967 0.074 Uiso calc U R 1
C C38 0.3026(8) 0.3770(7) 0.7425(5) 0.0476(15) Uani d . . 1
C C39 0.4242(8) 0.4236(7) 0.6705(6) 0.0524(16) Uani d . . 1
H H39 0.5018 0.517 0.6919 0.063 Uiso calc U R 1
C C310 0.4302(8) 0.3314(6) 0.5672(5) 0.0446(14) Uani d . . 1
H H310 0.5117 0.3654 0.5199 0.053 Uiso calc U R 1
C C311 0.2042(7) 0.1516(6) 0.6024(5) 0.0423(14) Uani d . . 1
H H311 0.1276 0.058 0.5793 0.051 Uiso calc U R 1
C C312 0.1901(8) 0.2382(7) 0.7058(6) 0.0476(15) Uani d . . 1
H H312 0.1054 0.2034 0.7506 0.057 Uiso calc U R 1
N N31 0.3696(6) -0.1259(5) 0.2276(4) 0.0386(11) Uani d . . 1
N N32 0.3234(6) 0.1952(5) 0.5323(4) 0.0383(11) Uani d . . 1
O O11 0.1221(6) 0.0547(5) 0.2897(4) 0.0556(12) Uani d . . 1
O O12 0.2879(8) 0.2235(8) 0.2130(6) 0.101(2) Uani d . . 1
O O21 0.5848(5) 0.1451(5) 0.3752(3) 0.0488(11) Uani d . . 1
O O22 0.2553(5) -0.1394(4) 0.4559(3) 0.0460(10) Uani d . . 1
Zn Zn1 0.34326(8) 0.03989(7) 0.37668(6) 0.0361(3) Uani d . . 1
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_site_symmetry_1
_geom_angle
O12 C11 O11 . 120.6(7)
O12 C11 C12 . 121.0(7)
O11 C11 C12 . 118.3(6)
C13 C12 C11 . 116.8(6)
C13 C13 C12 2 128.9(10)
O22 C21 O21 2_656 125.0(5)
O22 C21 C22 2_656 117.7(5)
O21 C21 C22 . 117.3(5)
C21 C22 C23 . 113.7(4)
C23 C23 C22 2_766 112.8(6)
N31 C31 C32 . 123.9(6)
C33 C32 C31 . 120.1(6)
C32 C33 C34 . 116.8(5)
C32 C33 C36 . 117.1(7)
C34 C33 C36 . 126.2(7)
C33 C34 C35 . 120.2(6)
N31 C35 C34 . 122.2(6)
C37 C36 C33 1_544 126.1(8)
C36 C37 C38 1_566 124.9(8)
C312 C38 C39 . 117.4(5)
C312 C38 C37 . 117.9(6)
C39 C38 C37 . 124.7(6)
C310 C39 C38 . 120.1(6)
N32 C310 C39 . 122.7(6)
N32 C311 C312 . 123.6(5)
C311 C312 C38 . 119.4(6)
C35 N31 C31 . 116.8(5)
C35 N31 Zn1 . 121.6(4)
C31 N31 Zn1 . 121.1(4)
C310 N32 C311 . 116.7(5)
C310 N32 Zn1 . 123.3(4)
C311 N32 Zn1 . 119.9(4)
C11 O11 Zn1 . 111.4(4)
C21 O21 Zn1 . 137.2(4)
C21 O22 Zn1 2_656 140.2(4)
O21 Zn1 O11 . 133.3(2)
O21 Zn1 O22 . 127.76(19)
O11 Zn1 O22 . 98.50(18)
O21 Zn1 N32 . 92.09(16)
O11 Zn1 N32 . 93.38(17)
O22 Zn1 N32 . 90.70(16)
O21 Zn1 N31 . 87.72(17)
O11 Zn1 N31 . 89.47(17)
O22 Zn1 N31 . 86.46(16)
N32 Zn1 N31 . 176.25(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C11 O12 . 1.227(8)
C11 O11 . 1.261(8)
C11 C12 . 1.491(9)
C12 C13 . 1.416(10)
C13 C13 2 1.380(14)
C21 O22 2_656 1.254(7)
C21 O21 . 1.262(7)
C21 C22 . 1.508(7)
C22 C23 . 1.522(7)
C23 C23 2_766 1.494(11)
C31 N31 . 1.341(7)
C31 C32 . 1.376(8)
C32 C33 . 1.368(10)
C33 C34 . 1.389(10)
C33 C36 . 1.481(9)
C34 C35 . 1.403(8)
C35 N31 . 1.331(7)
C36 C37 1_544 1.296(10)
C37 C36 1_566 1.296(10)
C37 C38 . 1.475(8)
C38 C312 . 1.378(9)
C38 C39 . 1.389(9)
C39 C310 . 1.381(8)
C310 N32 . 1.338(7)
C311 N32 . 1.354(7)
C311 C312 . 1.376(8)
N31 Zn1 . 2.206(4)
N32 Zn1 . 2.187(4)
O11 Zn1 . 2.003(5)
O21 Zn1 . 1.993(4)
O22 C21 2_656 1.254(7)
O22 Zn1 . 2.008(4)
