#------------------------------------------------------------------------------
#$Date: 2017-03-05 09:45:21 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193977 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/07/2020705.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_2020705
loop_
_publ_author_name
'Su, Feng'
'Lu, Liping'
'Zhou, Chengyong'
'Wang, Xiaoxia'
'Sun, Long'
'Han, Chun'
_publ_section_title
;
 A three-dimensional ZnII coordination polymer constructed from
 1,1'-biphenyl-2,2',4,4'-tetracarboxylate and
 1,4-bis(1H-imidazol-1-yl)benzene ligands exhibiting
 photoluminescence
;
_journal_coeditor_code           EG3213
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              72
_journal_page_last               77
_journal_paper_doi               10.1107/S2053229617000213
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Zn2 (C16 H6 O8) (C12 H10 N4)]'
_chemical_formula_moiety         'C28 H16 N4 O8 Zn2'
_chemical_formula_sum            'C28 H16 N4 O8 Zn2'
_chemical_formula_weight         667.18
_chemical_name_systematic
Poly[(μ₅-1,1'-biphenyl-2,2',4,4'-tetracarboxylato)bis[μ₂-1,4-bis(1H-imidazol-1-yl)benzene]dizinc(II)]
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.162(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4371(11)
_cell_length_b                   18.909(2)
_cell_length_c                   14.4981(15)
_cell_measurement_reflns_used    3692
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.49
_cell_volume                     2508.5(5)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2015) and DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7259
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.154
_exptl_absorpt_coefficient_mu    1.976
_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.642
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2345
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0347
_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)+(0.0468P)²+4.1623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                1877
_reflns_number_total             2345
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            eg3213sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020705.cif.'
_cod_database_code               2020705
_cod_database_fobs_code          2020705
_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.
;
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_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_occupancy
Zn Zn1 1.0000 0.95384(3) 0.7500 0.03573(18) Uani d 1
Zn Zn2 0.5000 0.99870(3) 0.7500 0.03422(18) Uani d 1
N N1 0.4976(3) 0.93735(17) 0.8612(2) 0.0429(7) Uani d 1
N N2 0.4196(3) 0.85803(16) 0.9481(2) 0.0406(7) Uani d 1
O O1 0.8157(3) 1.01066(13) 0.72820(19) 0.0453(6) Uani d 1
O O2 0.6601(2) 1.06660(14) 0.79288(18) 0.0456(6) Uani d 1
O O3 0.9643(3) 1.08620(15) 1.12784(18) 0.0502(7) Uani d 1
O O4 1.1585(3) 1.15690(17) 1.16171(18) 0.0613(8) Uani d 1
C C1 1.0050(3) 1.14035(17) 0.8022(2) 0.0325(7) Uani d 1
C C2 0.9060(3) 1.10220(17) 0.8403(2) 0.0299(7) Uani d 1
C C3 0.9213(3) 1.09980(18) 0.9383(2) 0.0338(7) Uani d 1
H H3 0.8551 1.0739 0.9628 0.041 Uiso calc 1
C C4 1.0341(4) 1.13561(18) 0.9995(2) 0.0338(8) Uani d 1
C C5 1.1272(4) 1.1762(2) 0.9614(2) 0.0443(9) Uani d 1
H H5 1.2013 1.2018 1.0017 0.053 Uiso calc 1
C C6 1.1124(4) 1.1795(2) 0.8642(2) 0.0432(9) Uani d 1
H H6 1.1748 1.2082 0.8400 0.052 Uiso calc 1
C C7 0.7862(3) 1.05702(18) 0.7819(2) 0.0331(7) Uani d 1
C C8 1.0574(4) 1.1277(2) 1.1056(2) 0.0404(8) Uani d 1
C C9 0.5868(5) 0.9380(3) 0.9515(3) 0.0652(13) Uani d 1
H H9 0.6675 0.9672 0.9725 0.078 Uiso calc 1
C C10 0.5395(5) 0.8898(3) 1.0048(3) 0.0677(13) Uani d 1
H H10 0.5807 0.8799 1.0686 0.081 Uiso calc 1
C C11 0.3987(4) 0.88905(19) 0.8622(3) 0.0441(9) Uani d 1
H H11 0.3232 0.8775 0.8099 0.053 Uiso calc 1
C C12 0.3326(4) 0.80272(18) 0.9739(3) 0.0390(8) Uani d 1
C C13 0.3485(4) 0.7870(2) 1.0691(3) 0.0465(9) Uani d 1
H H13 0.4152 0.8120 1.1155 0.056 Uiso calc 1
C C14 0.2345(4) 0.7658(2) 0.9049(3) 0.0449(9) Uani d 1
H H14 0.2243 0.7764 0.8409 0.054 Uiso calc 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
O3 Zn1 O3 6_575 5_777 132.49(17)
O3 Zn1 O1 6_575 . 96.84(11)
O3 Zn1 O1 5_777 . 108.26(12)
O3 Zn1 O1 6_575 2_756 108.26(12)
O3 Zn1 O1 5_777 2_756 96.84(11)
O1 Zn1 O1 . 2_756 115.10(15)
O2 Zn2 O2 2_656 . 98.36(16)
O2 Zn2 N1 2_656 . 118.49(11)
O2 Zn2 N1 . . 106.56(12)
O2 Zn2 N1 2_656 2_656 106.56(12)
O2 Zn2 N1 . 2_656 118.49(11)
N1 Zn2 N1 . 2_656 108.69(19)
C11 N1 C9 . . 105.5(3)
C11 N1 Zn2 . . 124.4(3)
C9 N1 Zn2 . . 129.9(3)
C11 N2 C10 . . 106.1(3)
C11 N2 C12 . . 126.5(3)
C10 N2 C12 . . 127.4(3)
C7 O1 Zn1 . . 126.6(2)
C7 O2 Zn2 . . 123.1(2)
C8 O3 Zn1 . 5_777 120.7(2)
C6 C1 C2 . . 118.1(3)
C6 C1 C1 . 2_756 120.7(3)
C2 C1 C1 . 2_756 121.2(3)
C3 C2 C1 . . 120.5(3)
C3 C2 C7 . . 115.6(3)
C1 C2 C7 . . 123.7(3)
C4 C3 C2 . . 120.6(3)
C4 C3 H3 . . 119.7
C2 C3 H3 . . 119.7
C5 C4 C3 . . 118.7(3)
C5 C4 C8 . . 121.0(3)
C3 C4 C8 . . 120.2(3)
C4 C5 C6 . . 121.2(3)
C4 C5 H5 . . 119.4
C6 C5 H5 . . 119.4
C5 C6 C1 . . 120.7(3)
C5 C6 H6 . . 119.7
C1 C6 H6 . . 119.7
O1 C7 O2 . . 123.0(3)
O1 C7 C2 . . 119.9(3)
O2 C7 C2 . . 117.0(3)
O4 C8 O3 . . 125.6(3)
O4 C8 C4 . . 122.0(3)
O3 C8 C4 . . 112.4(3)
C10 C9 N1 . . 109.4(4)
C10 C9 H9 . . 125.3
N1 C9 H9 . . 125.3
C9 C10 N2 . . 107.2(4)
C9 C10 H10 . . 126.4
N2 C10 H10 . . 126.4
N1 C11 N2 . . 111.8(3)
N1 C11 H11 . . 124.1
N2 C11 H11 . . 124.1
C14 C12 C13 . . 120.4(4)
C14 C12 N2 . . 120.4(3)
C13 C12 N2 . . 119.2(4)
C14 C13 C12 7_567 . 120.0(4)
C14 C13 H13 7_567 . 120.0
C12 C13 H13 . . 120.0
C13 C14 C12 7_567 . 119.7(3)
C13 C14 H14 7_567 . 120.2
C12 C14 H14 . . 120.2
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
Zn1 O3 6_575 1.879(2) y
Zn1 O3 5_777 1.879(2) y
Zn1 O1 . 2.002(2) y
Zn1 O1 2_756 2.002(3) y
Zn2 O2 2_656 1.964(2) y
Zn2 O2 . 1.964(2) y
Zn2 N1 . 1.990(3) y
Zn2 N1 2_656 1.990(3) y
N1 C11 . 1.308(5) ?
N1 C9 . 1.374(5) ?
N2 C11 . 1.347(4) ?
N2 C10 . 1.365(5) ?
N2 C12 . 1.435(5) ?
O1 C7 . 1.248(4) ?
O2 C7 . 1.252(4) ?
O3 C8 . 1.277(4) ?
O3 Zn1 5_777 1.879(2) ?
O4 C8 . 1.223(4) ?
C1 C6 . 1.392(5) ?
C1 C2 . 1.397(4) ?
C1 C1 2_756 1.493(6) ?
C2 C3 . 1.394(4) ?
C2 C7 . 1.502(4) ?
C3 C4 . 1.385(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.381(5) ?
C4 C8 . 1.506(5) ?
C5 C6 . 1.383(5) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C9 C10 . 1.339(6) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 H11 . 0.9300 ?
C12 C14 . 1.377(5) ?
C12 C13 . 1.383(5) ?
C13 C14 7_567 1.376(5) ?
C13 H13 . 0.9300 ?
C14 C13 7_567 1.376(5) ?
C14 H14 . 0.9300 ?
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
C11 H11 O4 6_475 0.93 2.41 3.335(5) 170.7
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_1
_geom_torsion_site_symmetry_4
_geom_torsion
C6 C1 C2 C3 . . -4.3(5)
C1 C1 C2 C3 2_756 . 176.7(3)
C6 C1 C2 C7 . . -179.1(3)
C1 C1 C2 C7 2_756 . 1.9(5)
C1 C2 C3 C4 . . 0.5(5)
C7 C2 C3 C4 . . 175.7(3)
C2 C3 C4 C5 . . 2.8(5)
C2 C3 C4 C8 . . -174.8(3)
C3 C4 C5 C6 . . -2.3(6)
C8 C4 C5 C6 . . 175.3(4)
C4 C5 C6 C1 . . -1.6(6)
C2 C1 C6 C5 . . 4.9(5)
C1 C1 C6 C5 2_756 . -176.1(3)
Zn1 O1 C7 O2 . . -144.6(3)
Zn1 O1 C7 C2 . . 32.6(4)
Zn2 O2 C7 O1 . . 13.4(5)
Zn2 O2 C7 C2 . . -163.8(2)
C3 C2 C7 O1 . . -122.0(4)
C1 C2 C7 O1 . . 53.1(5)
C3 C2 C7 O2 . . 55.4(4)
C1 C2 C7 O2 . . -129.6(4)
Zn1 O3 C8 O4 5_777 . -16.0(5)
Zn1 O3 C8 C4 5_777 . 161.8(2)
C5 C4 C8 O4 . . 0.3(6)
C3 C4 C8 O4 . . 177.8(4)
C5 C4 C8 O3 . . -177.5(3)
C3 C4 C8 O3 . . 0.0(5)
C11 N1 C9 C10 . . 0.1(5)
Zn2 N1 C9 C10 . . 176.2(3)
N1 C9 C10 N2 . . 0.2(6)
C11 N2 C10 C9 . . -0.5(5)
C12 N2 C10 C9 . . 179.5(4)
C9 N1 C11 N2 . . -0.4(4)
Zn2 N1 C11 N2 . . -176.8(2)
C10 N2 C11 N1 . . 0.5(4)
C12 N2 C11 N1 . . -179.4(3)
C11 N2 C12 C14 . . 13.7(5)
C10 N2 C12 C14 . . -166.2(4)
C11 N2 C12 C13 . . -166.3(3)
C10 N2 C12 C13 . . 13.8(6)
C14 C12 C13 C14 . 7_567 -0.2(6)
N2 C12 C13 C14 . 7_567 179.8(3)
C13 C12 C14 C13 . 7_567 0.2(6)
N2 C12 C14 C13 . 7_567 -179.8(3)
