#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/31/7223150.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_7223150
loop_
_publ_author_name
'Fan, Ting-Ting'
'Li, Jia-Jia'
'Qu, Xiang-Long'
'Han, Hong-Liang'
'Li, Xia'
_publ_section_title
;
 Metal(ii)--organic frameworks with 3,3′-diphenyldicarboxylate and
 1,3-bis(4-pyridyl)propane: preparation, crystal structures and
 luminescence
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              9443
_journal_paper_doi               10.1039/C5CE01772F
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C27 H22 N2 O4 Zn'
_chemical_formula_weight         503.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-07 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.7194(7)
_cell_length_b                   11.7120(5)
_cell_length_c                   23.0697(9)
_cell_measurement_temperature    296(2)
_cell_volume                     4787.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0988
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            60458
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.8157
_exptl_absorpt_correction_T_min  0.8000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0658P)²+5.4116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                3000
_reflns_number_total             4255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01772f2.cif
_cod_data_source_block           ww
_cod_depositor_comments
'Adding full bibliography for 7223148--7223150.cif.'
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7223150
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.01993(2) 1.07435(3) 0.676109(16) 0.03804(16) Uani 1 1 d .
C1 C 0.1085(2) 0.4242(4) 0.28272(18) 0.0680(14) Uani 1 1 d .
H1A H 0.1416 0.3819 0.2600 0.082 Uiso 1 1 calc R
C2 C 0.1277(3) 0.4466(4) 0.33872(18) 0.0672(14) Uani 1 1 d .
H2A H 0.1735 0.4200 0.3530 0.081 Uiso 1 1 calc R
C3 C 0.0811(2) 0.5074(3) 0.37417(14) 0.0402(8) Uani 1 1 d .
C4 C 0.0162(2) 0.5473(4) 0.34915(17) 0.0582(12) Uani 1 1 d .
H4A H -0.0170 0.5915 0.3708 0.070 Uiso 1 1 calc R
C5 C -0.0004(2) 0.5227(4) 0.29235(17) 0.0568(11) Uani 1 1 d .
H5A H -0.0449 0.5513 0.2767 0.068 Uiso 1 1 calc R
C6 C 0.1032(2) 0.5265(4) 0.43624(15) 0.0493(10) Uani 1 1 d .
H6A H 0.1569 0.5420 0.4373 0.059 Uiso 1 1 calc R
H6B H 0.0948 0.4558 0.4572 0.059 Uiso 1 1 calc R
C7 C 0.0632(2) 0.6214(3) 0.46859(15) 0.0427(9) Uani 1 1 d .
H7A H 0.0096 0.6047 0.4709 0.051 Uiso 1 1 calc R
H7B H 0.0693 0.6928 0.4478 0.051 Uiso 1 1 calc R
C8 C 0.0956(2) 0.6327(3) 0.52919(16) 0.0492(10) Uani 1 1 d .
H8A H 0.0850 0.5624 0.5500 0.059 Uiso 1 1 calc R
H8B H 0.1500 0.6388 0.5258 0.059 Uiso 1 1 calc R
C9 C 0.0686(2) 0.7301(3) 0.56556(15) 0.0427(9) Uani 1 1 d .
C10 C 0.0855(3) 0.7347(3) 0.62383(16) 0.0553(11) Uani 1 1 d .
H10A H 0.1103 0.6736 0.6412 0.066 Uiso 1 1 calc R
C11 C 0.0663(3) 0.8278(3) 0.65662(16) 0.0575(12) Uani 1 1 d .
H11A H 0.0791 0.8281 0.6957 0.069 Uiso 1 1 calc R
C12 C 0.0112(2) 0.9117(3) 0.57915(17) 0.0520(10) Uani 1 1 d .
H12A H -0.0155 0.9723 0.5631 0.062 Uiso 1 1 calc R
C13 C 0.0287(2) 0.8219(3) 0.54425(16) 0.0510(10) Uani 1 1 d .
H13A H 0.0135 0.8225 0.5056 0.061 Uiso 1 1 calc R
C14 C 0.3775(2) 1.3230(4) 0.32345(19) 0.0547(11) Uani 1 1 d .
C15 C 0.3098(2) 1.2810(3) 0.35722(18) 0.0495(10) Uani 1 1 d .
C16 C 0.2582(3) 1.2055(4) 0.3333(2) 0.0710(13) Uani 1 1 d .
H16A H 0.2637 1.1808 0.2952 0.085 Uiso 1 1 calc R
C17 C 0.1982(3) 1.1671(5) 0.3669(3) 0.0858(16) Uani 1 1 d .
H17A H 0.1639 1.1154 0.3513 0.103 Uiso 1 1 calc R
C18 C 0.1892(3) 1.2047(4) 0.4226(2) 0.0761(14) Uani 1 1 d .
H18A H 0.1482 1.1786 0.4440 0.091 Uiso 1 1 calc R
C19 C 0.2391(2) 1.2805(3) 0.44785(18) 0.0496(10) Uani 1 1 d .
C20 C 0.2996(2) 1.3170(3) 0.41362(17) 0.0455(9) Uani 1 1 d .
H20A H 0.3343 1.3677 0.4295 0.055 Uiso 1 1 calc R
C21 C 0.2298(2) 1.3215(3) 0.50828(18) 0.0488(10) Uani 1 1 d .
C22 C 0.2665(2) 1.4179(4) 0.52866(19) 0.0587(11) Uani 1 1 d .
H22A H 0.2969 1.4594 0.5034 0.070 Uiso 1 1 calc R
C23 C 0.2593(3) 1.4541(4) 0.58520(19) 0.0669(12) Uani 1 1 d .
H23A H 0.2861 1.5178 0.5976 0.080 Uiso 1 1 calc R
C24 C 0.2133(3) 1.3977(4) 0.6236(2) 0.0649(12) Uani 1 1 d .
H24A H 0.2077 1.4239 0.6614 0.078 Uiso 1 1 calc R
C25 C 0.1763(2) 1.3035(4) 0.60531(18) 0.0557(11) Uani 1 1 d .
C26 C 0.1840(2) 1.2645(3) 0.5488(2) 0.0567(11) Uani 1 1 d .
H26A H 0.1582 1.1991 0.5375 0.068 Uiso 1 1 calc R
C27 C 0.1249(3) 1.2387(4) 0.6475(2) 0.0668(13) Uani 1 1 d .
N1 N 0.04402(17) 0.4603(3) 0.25894(12) 0.0403(7) Uani 1 1 d .
N2 N 0.03011(17) 0.9178(2) 0.63507(12) 0.0429(7) Uani 1 1 d .
O1 O 0.42316(17) 1.3825(3) 0.35246(13) 0.0715(9) Uani 1 1 d .
O2 O 0.3855(2) 1.2979(4) 0.27332(15) 0.1015(13) Uani 1 1 d .
O3 O 0.1155(2) 1.2760(3) 0.69657(16) 0.0904(12) Uani 1 1 d .
O4 O 0.0946(2) 1.1516(3) 0.62738(17) 0.0883(11) Uani 1 1 d .
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'
Zn Zn 0.2839 1.4301 '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'
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 Zn1 O4 106.68(16) 4_476 .
O1 Zn1 N1 125.21(13) 4_476 7_576
O4 Zn1 N1 119.88(15) . 7_576
O1 Zn1 N2 98.92(13) 4_476 .
O4 Zn1 N2 95.02(14) . .
N1 Zn1 N2 103.80(12) 7_576 .
N1 C1 C2 122.9(4) . .
C1 C2 C3 121.1(4) . .
C2 C3 C4 115.8(3) . .
C2 C3 C6 119.4(3) . .
C4 C3 C6 124.8(3) . .
C3 C4 C5 120.7(4) . .
N1 C5 C4 123.0(3) . .
C3 C6 C7 117.2(3) . .
C6 C7 C8 109.9(3) . .
C9 C8 C7 117.5(3) . .
C13 C9 C10 115.4(3) . .
C13 C9 C8 124.1(3) . .
C10 C9 C8 120.5(3) . .
C11 C10 C9 121.0(4) . .
N2 C11 C10 123.0(3) . .
N2 C12 C13 123.8(4) . .
C12 C13 C9 120.6(3) . .
O2 C14 O1 124.8(4) . .
O2 C14 C15 120.7(4) . .
O1 C14 C15 114.6(4) . .
C20 C15 C16 119.0(4) . .
C20 C15 C14 119.3(4) . .
C16 C15 C14 121.7(4) . .
C15 C16 C17 119.3(4) . .
C18 C17 C16 120.6(5) . .
C17 C18 C19 121.9(4) . .
C18 C19 C20 116.7(4) . .
C18 C19 C21 122.2(4) . .
C20 C19 C21 121.1(4) . .
C15 C20 C19 122.6(4) . .
C22 C21 C26 115.6(4) . .
C22 C21 C19 122.1(3) . .
C26 C21 C19 122.3(4) . .
C23 C22 C21 121.9(4) . .
C24 C23 C22 121.3(5) . .
C25 C24 C23 118.6(4) . .
C24 C25 C26 121.0(4) . .
C24 C25 C27 119.6(4) . .
C26 C25 C27 119.5(4) . .
C25 C26 C21 121.7(4) . .
O3 C27 O4 125.4(5) . .
O3 C27 C25 119.3(5) . .
O4 C27 C25 115.2(4) . .
C5 N1 C1 116.4(3) . .
C5 N1 Zn1 122.8(2) . 7_575
C1 N1 Zn1 120.7(2) . 7_575
C11 N2 C12 116.1(3) . .
C11 N2 Zn1 124.9(2) . .
C12 N2 Zn1 117.9(3) . .
C14 O1 Zn1 122.7(3) . 4_576
C27 O4 Zn1 117.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.905(3) 4_476
Zn1 O4 1.958(3) .
Zn1 N1 2.000(3) 7_576
Zn1 N2 2.071(3) .
C1 N1 1.336(5) .
C1 C2 1.362(5) .
C2 C3 1.364(5) .
C3 C4 1.368(5) .
C3 C6 1.501(5) .
C4 C5 1.373(6) .
C5 N1 1.322(5) .
C6 C7 1.515(5) .
C7 C8 1.517(5) .
C8 C9 1.495(5) .
C9 C13 1.378(5) .
C9 C10 1.379(5) .
C10 C11 1.370(5) .
C11 N2 1.331(5) .
C12 N2 1.335(5) .
C12 C13 1.360(5) .
C14 O2 1.202(5) .
C14 O1 1.260(5) .
C14 C15 1.513(6) .
C15 C20 1.380(5) .
C15 C16 1.386(6) .
C16 C17 1.390(7) .
C17 C18 1.368(7) .
C18 C19 1.383(6) .
C19 C20 1.398(5) .
C19 C21 1.484(6) .
C21 C22 1.385(6) .
C21 C26 1.408(5) .
C22 C23 1.377(6) .
C23 C24 1.374(6) .
C24 C25 1.352(6) .
C25 C26 1.387(6) .
C25 C27 1.533(6) .
C27 O3 1.226(6) .
C27 O4 1.243(6) .
N1 Zn1 2.000(3) 7_575
O1 Zn1 1.905(3) 4_576
