#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/00/2020003.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2020003
loop_
_publ_author_name
'Luo, Feng'
'Zhang, Xiao-Jing'
'Wu, Xiao-Liu'
'Feng, Xue-Feng'
_publ_section_title
;
 Synthesis, structure and luminescence properties of two new acylamide
 metal--organic frameworks showing 4-connected CdSO₄ and a threefold
 interpenetrating dia net
;
_journal_coeditor_code           WQ3090
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              636
_journal_page_last               642
_journal_paper_doi               10.1107/S2053229615011699
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Zn2 (C14 H8 O5)2 (C18 H14 N4 O2)]'
_chemical_formula_moiety         'C46 H30 N4 O12 Zn2'
_chemical_formula_sum            'C46 H30 N4 O12 Zn2'
_chemical_formula_weight         961.48
_chemical_name_systematic
Poly[[μ₂-N¹,N⁴-bis(pyridin-3-yl)terephthalamide]bis(μ₃-4,4'-oxydibenzoato)dizinc(II)]
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.251(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.1681(11)
_cell_length_b                   13.0753(6)
_cell_length_c                   13.2643(6)
_cell_measurement_reflns_used    7515
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.29
_cell_volume                     3986.0(3)
_computing_cell_refinement
;
SMART (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15307
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_T_max  0.8828
_exptl_absorpt_correction_T_min  0.8314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3508
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0424P)²+2.4443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0725
_reflns_number_gt                3156
_reflns_number_total             3508
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wq3090sup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2020003
_cod_database_fobs_code          2020003
loop_
_symmetry_equiv_pos_as_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_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
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C1 0.13312(8) 0.96525(15) 1.15367(13) 0.0352(4) Uani d . 1 1
H H1 0.1187 0.9025 1.1721 0.042 Uiso calc R 1 1
C C2 0.12116(7) 1.05220(14) 1.20735(13) 0.0320(4) Uani d . 1 1
C C3 0.14191(9) 1.14547(15) 1.17736(15) 0.0383(4) Uani d . 1 1
H H3 0.1346 1.2052 1.2117 0.046 Uiso calc R 1 1
C C4 0.17353(9) 1.14860(16) 1.09607(15) 0.0414(5) Uani d . 1 1
H H4 0.1871 1.2107 1.0743 0.050 Uiso calc R 1 1
C C5 0.18488(8) 1.05974(16) 1.04761(14) 0.0408(5) Uani d . 1 1
H H5 0.2069 1.0622 0.9937 0.049 Uiso calc R 1 1
C C6 0.06887(8) 0.96708(15) 1.33522(14) 0.0361(4) Uani d . 1 1
C C7 0.03264(7) 0.98706(14) 1.41927(13) 0.0310(4) Uani d . 1 1
C C8 0.02800(8) 0.90811(14) 1.48834(13) 0.0330(4) Uani d . 1 1
H H8 0.0464 0.8460 1.4803 0.040 Uiso calc R 1 1
C C9 0.00384(7) 1.07839(14) 1.43136(13) 0.0328(4) Uani d . 1 1
H H9 0.0060 1.1311 1.3849 0.039 Uiso calc R 1 1
C C10 0.25456(8) 0.82624(16) 0.86084(14) 0.0359(4) Uani d . 1 1
C C11 0.28819(8) 0.86307(15) 0.77983(14) 0.0344(4) Uani d . 1 1
C C12 0.31670(8) 0.79310(16) 0.72473(15) 0.0408(4) Uani d . 1 1
H H12 0.3148 0.7237 0.7394 0.049 Uiso calc R 1 1
C C13 0.34773(9) 0.82510(16) 0.64876(16) 0.0456(5) Uani d . 1 1
H H13 0.3668 0.7778 0.6123 0.055 Uiso calc R 1 1
C C14 0.35036(8) 0.92828(16) 0.62706(15) 0.0403(5) Uani d . 1 1
C C15 0.32203(8) 0.99941(16) 0.68021(16) 0.0426(5) Uani d . 1 1
H H15 0.3238 1.0687 0.6650 0.051 Uiso calc R 1 1
C C16 0.29105(8) 0.96621(15) 0.75614(15) 0.0404(4) Uani d . 1 1
H H16 0.2718 1.0136 0.7920 0.048 Uiso calc R 1 1
C C17 0.42896(8) 0.91441(15) 0.52767(15) 0.0404(5) Uani d . 1 1
C C18 0.43484(9) 0.89724(18) 0.42763(16) 0.0488(5) Uani d . 1 1
H H18 0.4050 0.9142 0.3768 0.059 Uiso calc R 1 1
C C19 0.48600(10) 0.85417(17) 0.40348(16) 0.0475(5) Uani d . 1 1
H H19 0.4903 0.8423 0.3357 0.057 Uiso calc R 1 1
C C20 0.53052(8) 0.82857(14) 0.47810(15) 0.0360(4) Uani d . 1 1
C C21 0.52321(9) 0.84584(17) 0.57858(16) 0.0467(5) Uani d . 1 1
H H21 0.5527 0.8284 0.6299 0.056 Uiso calc R 1 1
C C22 0.47228(9) 0.88894(19) 0.60301(16) 0.0511(6) Uani d . 1 1
H H22 0.4675 0.9006 0.6706 0.061 Uiso calc R 1 1
C C23 0.58444(8) 0.77777(14) 0.45101(16) 0.0396(4) Uani d U 1 1
N N1 0.16496(6) 0.96917(12) 1.07590(11) 0.0357(4) Uani d . 1 1
N N2 0.08781(7) 1.05112(12) 1.28870(11) 0.0346(3) Uani d . 1 1
H H2A 0.0784 1.1096 1.3114 0.042 Uiso calc R 1 1
O O1 0.08082(8) 0.88033(11) 1.31228(12) 0.0635(5) Uani d . 1 1
O O2 0.22474(6) 0.89074(11) 0.90261(10) 0.0460(3) Uani d . 1 1
O O3 0.25498(6) 0.73245(11) 0.88436(10) 0.0414(3) Uani d . 1 1
O O4 0.37867(6) 0.96457(12) 0.54858(12) 0.0552(4) Uani d . 1 1
O O5 0.62231(6) 0.75485(12) 0.52573(12) 0.0528(4) Uani d . 1 1
O O6 0.58908(6) 0.75736(11) 0.36117(12) 0.0513(4) Uani d U 1 1
Zn Zn1 0.186378(9) 0.834058(17) 1.012802(16) 0.03536(9) Uani d . 1 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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 121.84(17) ?
C3 C2 C1 . . 118.30(16) ?
C3 C2 N2 . . 118.25(16) ?
C1 C2 N2 . . 123.43(16) ?
C4 C3 C2 . . 119.20(18) ?
C5 C4 C3 . . 119.63(18) ?
N1 C5 C4 . . 121.63(16) ?
O1 C6 N2 . . 122.95(16) ?
O1 C6 C7 . . 120.99(17) ?
N2 C6 C7 . . 116.06(16) ?
C9 C7 C8 . . 118.93(15) ?
C9 C7 C6 . . 123.92(16) ?
C8 C7 C6 . . 117.15(16) ?
C9 C8 C7 5_578 . 120.36(17) ?
C8 C9 C7 5_578 . 120.70(17) ?
O2 C10 O3 . . 121.81(17) ?
O2 C10 C11 . . 117.86(18) ?
O3 C10 C11 . . 120.29(17) ?
C16 C11 C12 . . 118.77(17) ?
C16 C11 C10 . . 121.55(17) ?
C12 C11 C10 . . 119.67(18) ?
C13 C12 C11 . . 120.84(19) ?
C12 C13 C14 . . 119.37(18) ?
C15 C14 C13 . . 120.96(18) ?
C15 C14 O4 . . 117.01(18) ?
C13 C14 O4 . . 121.95(18) ?
C16 C15 C14 . . 119.04(19) ?
C15 C16 C11 . . 121.02(18) ?
C22 C17 C18 . . 121.02(18) ?
C22 C17 O4 . . 121.64(18) ?
C18 C17 O4 . . 117.22(18) ?
C17 C18 C19 . . 118.9(2) ?
C20 C19 C18 . . 121.16(19) ?
C19 C20 C21 . . 118.74(18) ?
C19 C20 C23 . . 120.46(18) ?
C21 C20 C23 . . 120.72(19) ?
C22 C21 C20 . . 120.3(2) ?
C17 C22 C21 . . 119.89(19) ?
O6 C23 O5 . . 124.25(18) ?
O6 C23 C20 . . 120.16(19) ?
O5 C23 C20 . . 115.54(17) ?
C5 N1 C1 . . 119.36(16) ?
C5 N1 Zn1 . . 122.61(12) ?
C1 N1 Zn1 . . 117.85(13) ?
C6 N2 C2 . . 126.67(16) ?
C10 O2 Zn1 . . 113.68(13) ?
C10 O3 Zn1 . 7_567 124.99(12) ?
C14 O4 C17 . . 118.42(15) ?
C23 O5 Zn1 . 8_565 122.69(13) ?
O5 Zn1 O2 8_466 . 137.01(7) yes
O5 Zn1 O3 8_466 7_567 98.22(6) yes
O2 Zn1 O3 . 7_567 110.00(6) yes
O5 Zn1 N1 8_466 . 104.94(6) yes
O2 Zn1 N1 . . 97.79(6) ?
O3 Zn1 N1 7_567 . 106.02(6) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.343(2) ?
C1 C2 . 1.388(3) ?
C2 C3 . 1.387(3) ?
C2 N2 . 1.404(2) ?
C3 C4 . 1.379(3) ?
C4 C5 . 1.369(3) ?
C5 N1 . 1.342(3) ?
C6 O1 . 1.215(2) ?
C6 N2 . 1.360(2) ?
C6 C7 . 1.501(2) ?
C7 C9 . 1.387(3) ?
C7 C8 . 1.393(3) ?
C8 C9 5_578 1.381(2) ?
C9 C8 5_578 1.381(2) ?
C10 O2 . 1.262(2) ?
C10 O3 . 1.265(2) ?
C10 C11 . 1.485(3) ?
C11 C16 . 1.388(3) ?
C11 C12 . 1.389(3) ?
C12 C13 . 1.375(3) ?
C13 C14 . 1.382(3) ?
C14 C15 . 1.382(3) ?
C14 O4 . 1.383(2) ?
C15 C16 . 1.379(3) ?
C17 C22 . 1.365(3) ?
C17 C18 . 1.369(3) ?
C17 O4 . 1.395(2) ?
C18 C19 . 1.386(3) ?
C19 C20 . 1.378(3) ?
C20 C21 . 1.383(3) ?
C20 C23 . 1.498(3) ?
C21 C22 . 1.383(3) ?
C23 O6 . 1.239(2) ?
C23 O5 . 1.274(3) ?
N1 Zn1 . 2.0427(16) yes
O2 Zn1 . 1.9503(13) yes
O3 Zn1 7_567 1.9987(13) yes
O5 Zn1 8_565 1.9101(14) yes
Zn1 O5 8_466 1.9102(14) yes
Zn1 O3 7_567 1.9987(13) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H2A O6 3_456 0.86 2.05 2.862(2) 157.9
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_site_symmetry_4
_geom_torsion
N1 C1 C2 C3 . 1.5(3)
N1 C1 C2 N2 . 179.68(16)
C1 C2 C3 C4 . -0.1(3)
N2 C2 C3 C4 . -178.42(17)
C2 C3 C4 C5 . -1.2(3)
C3 C4 C5 N1 . 1.4(3)
O1 C6 C7 C9 . -161.1(2)
N2 C6 C7 C9 . 19.9(3)
O1 C6 C7 C8 . 18.6(3)
N2 C6 C7 C8 . -160.33(17)
C9 C7 C8 C9 5_578 -1.3(3)
C6 C7 C8 C9 5_578 178.93(16)
C8 C7 C9 C8 5_578 1.3(3)
C6 C7 C9 C8 5_578 -178.95(17)
O2 C10 C11 C16 . 5.4(3)
O3 C10 C11 C16 . -176.52(18)
O2 C10 C11 C12 . -173.37(18)
O3 C10 C11 C12 . 4.7(3)
C16 C11 C12 C13 . 0.7(3)
C10 C11 C12 C13 . 179.45(19)
C11 C12 C13 C14 . -0.1(3)
C12 C13 C14 C15 . -0.4(3)
C12 C13 C14 O4 . -177.03(19)
C13 C14 C15 C16 . 0.3(3)
O4 C14 C15 C16 . 177.15(18)
C14 C15 C16 C11 . 0.2(3)
C12 C11 C16 C15 . -0.7(3)
C10 C11 C16 C15 . -179.47(18)
C22 C17 C18 C19 . -0.6(3)
O4 C17 C18 C19 . 175.49(19)
C17 C18 C19 C20 . 0.1(3)
C18 C19 C20 C21 . 0.5(3)
C18 C19 C20 C23 . 177.24(19)
C19 C20 C21 C22 . -0.6(3)
C23 C20 C21 C22 . -177.32(19)
C18 C17 C22 C21 . 0.5(4)
O4 C17 C22 C21 . -175.4(2)
C20 C21 C22 C17 . 0.1(4)
C19 C20 C23 O6 . -0.8(3)
C21 C20 C23 O6 . 175.85(19)
C19 C20 C23 O5 . -178.22(18)
C21 C20 C23 O5 . -1.6(3)
C4 C5 N1 C1 . 0.0(3)
C4 C5 N1 Zn1 . -175.04(15)
C2 C1 N1 C5 . -1.4(3)
C2 C1 N1 Zn1 . 173.84(14)
O1 C6 N2 C2 . 2.4(3)
C7 C6 N2 C2 . -178.70(16)
C3 C2 N2 C6 . -172.86(18)
C1 C2 N2 C6 . 8.9(3)
O3 C10 O2 Zn1 . 5.3(2)
C11 C10 O2 Zn1 . -176.66(12)
O2 C10 O3 Zn1 7_567 -94.2(2)
C11 C10 O3 Zn1 7_567 87.7(2)
C15 C14 O4 C17 . 147.9(2)
C13 C14 O4 C17 . -35.3(3)
C22 C17 O4 C14 . -47.1(3)
C18 C17 O4 C14 . 136.8(2)
O6 C23 O5 Zn1 8_565 -10.4(3)
C20 C23 O5 Zn1 8_565 166.89(12)
C10 O2 Zn1 O5 8_466 -72.64(16)
C10 O2 Zn1 O3 7_567 55.20(14)
C10 O2 Zn1 N1 . 165.46(13)
C5 N1 Zn1 O5 8_466 -152.51(15)
C1 N1 Zn1 O5 8_466 32.40(15)
C5 N1 Zn1 O2 . -9.32(16)
C1 N1 Zn1 O2 . 175.59(13)
C5 N1 Zn1 O3 7_567 104.16(15)
C1 N1 Zn1 O3 7_567 -70.93(14)
