#------------------------------------------------------------------------------
#$Date: 2018-07-31 16:03:28 +0300 (Tue, 31 Jul 2018) $
#$Revision: 209315 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/81/2108125.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_2108125
loop_
_publ_author_name
'Huang, Xianyu'
'Chen, Daoliang'
'He, Mingrui'
'Li, Jianfeng'
'Huang, Jiawei'
'Li, Baolin'
_publ_section_title
;
 Crystal structure and luminescent properties of novel coordination
 polymers constructed with bifurandicarboxylic acid
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              715
_journal_page_last               721
_journal_paper_doi               10.1107/S2052520617003870
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'C26 H22 N2 O14 Zn2'
_chemical_formula_sum            'C26 H22 N2 O14 Zn2'
_chemical_formula_weight         717.24
_chemical_melting_point          ?
_chemical_name_common            'complex 2'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.1578(11)
_cell_length_b                   16.5129(9)
_cell_length_c                   21.4877(13)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.59
_cell_volume                     5733.2(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_molecular_graphics    'Bruker SAINT'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  mult-scan
_diffrn_measurement_method       'phi and omega scans'
_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  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            119299
_diffrn_reflns_theta_full        26.77
_diffrn_reflns_theta_max         26.77
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.748
_exptl_absorpt_correction_T_max  0.8177
_exptl_absorpt_correction_T_min  0.5564
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_meas      1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.526
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6100
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0274P)²+8.7022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0682
_reflns_number_gt                5194
_reflns_number_total             6100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ao5021sup1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-31

The following automatic conversions were performed:

'_chemical_melting_point' value 'none' was changed to '?' - the value
is undefined or not given.

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      'Pbca '
_cod_database_code               2108125
_cod_database_fobs_code          2108125
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 'x, -y-1/2, z-1/2'
8 '-x-1/2, y-1/2, 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
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Zn Zn1 0.805436(15) 0.208108(14) 0.634130(11) 0.01183(7) Uani d . 1 1
Zn Zn2 0.758209(15) 0.455379(13) 0.723230(10) 0.01052(7) Uani d . 1 1
O O1 0.74183(9) 0.46036(8) 0.63201(6) 0.0123(3) Uani d . 1 1
O O7 0.82180(10) 0.21419(8) 0.72565(7) 0.0150(3) Uani d . 1 1
O O8 0.82873(9) 0.29307(9) 0.56099(7) 0.0135(3) Uani d . 1 1
O O2 0.81018(9) 0.34725(8) 0.71860(7) 0.0136(3) Uani d . 1 1
O O3 0.86013(9) 0.52026(9) 0.74136(7) 0.0174(3) Uani d . 1 1
O O4 0.69328(9) 0.50686(9) 0.79201(7) 0.0163(3) Uani d . 1 1
O O5 0.79172(11) 0.08921(9) 0.64029(7) 0.0199(4) Uani d . 1 1
O O9 0.68259(10) 0.23120(10) 0.63385(7) 0.0214(4) Uani d . 1 1
O O6 0.92828(10) 0.21764(9) 0.59986(7) 0.0199(3) Uani d . 1 1
O O10 0.62669(11) 0.40332(9) 0.75067(8) 0.0228(4) Uani d . 1 1
C C1 0.63163(14) 0.45882(13) 0.78985(10) 0.0156(4) Uani d . 1 1
C C2 0.56432(13) 0.47069(13) 0.83486(9) 0.0134(4) Uani d . 1 1
C C5 0.81174(12) 0.28312(12) 0.74963(9) 0.0100(4) Uani d . 1 1
C C6 0.80283(13) 0.28306(12) 0.81762(9) 0.0105(4) Uani d . 1 1
C C4 0.50095(13) 0.53406(13) 0.91078(9) 0.0129(4) Uani d . 1 1
C C3 0.44883(13) 0.47477(13) 0.89144(10) 0.0139(4) Uani d . 1 1
C C7 0.80184(13) 0.22177(13) 0.85966(10) 0.0135(4) Uani d . 1 1
C C8 0.79302(14) 0.25826(13) 0.91924(10) 0.0139(4) Uani d . 1 1
C C10 0.77824(13) 0.40872(12) 0.94917(9) 0.0122(4) Uani d . 1 1
C C9 0.78895(13) 0.33966(12) 0.90912(9) 0.0119(4) Uani d . 1 1
C C12 0.96594(13) 0.31267(13) 0.52422(9) 0.0138(4) Uani d . 1 1
C C11 0.90382(13) 0.27226(12) 0.56324(9) 0.0133(4) Uani d . 1 1
C C13 0.77153(13) 0.46831(12) 1.04012(9) 0.0109(4) Uani d . 1 1
C C15 0.75601(14) 0.48697(13) 0.93805(10) 0.0157(4) Uani d . 1 1
C C14 0.75111(14) 0.52491(13) 0.99717(10) 0.0142(4) Uani d . 1 1
O O11 0.79493(9) 0.35668(8) 0.84690(6) 0.0113(3) Uani d . 1 1
O O12 0.78865(9) 0.39545(8) 1.01164(6) 0.0108(3) Uani d . 1 1
C C17 1.07769(14) 0.36833(14) 0.48127(11) 0.0180(5) Uani d . 1 1
C C16 1.04973(14) 0.30969(14) 0.52441(11) 0.0182(5) Uani d . 1 1
O O13 0.93876(9) 0.37049(9) 0.48263(6) 0.0120(3) Uani d . 1 1
C C18 0.65358(15) 0.29444(15) 0.61108(12) 0.0244(5) Uani d . 1 1
C C20 0.51354(19) 0.2622(2) 0.64171(16) 0.0417(7) Uani d U 1 1
C C19 0.5443(2) 0.38852(19) 0.5847(2) 0.0579(10) Uani d U 1 1
H H19A 0.4841 0.3916 0.5897 0.087 Uiso calc R 1 1
H H19B 0.5583 0.3901 0.5404 0.087 Uiso calc R 1 1
H H19C 0.5703 0.4345 0.6059 0.087 Uiso calc R 1 1
N N1 0.57450(13) 0.31317(13) 0.61178(11) 0.0307(5) Uani d . 1 1
C C21 0.77468(12) 0.02859(12) 0.60846(9) 0.0111(4) Uani d . 1 1
C C22 0.85916(14) 0.59391(13) 0.75493(10) 0.0160(4) Uani d . 1 1
C C23 0.49006(14) 0.43392(13) 0.84236(10) 0.0148(4) Uani d . 1 1
O O14 0.57275(9) 0.53341(9) 0.87681(7) 0.0134(3) Uani d . 1 1
C C24 0.91823(17) 0.71780(14) 0.79568(13) 0.0284(6) Uani d U 1 1
H H24A 0.9712 0.7352 0.8134 0.043 Uiso calc R 1 1
H H24B 0.8740 0.7263 0.8262 0.043 Uiso calc R 1 1
H H24C 0.9065 0.7494 0.7581 0.043 Uiso calc R 1 1
C C25 0.99971(17) 0.58957(17) 0.79466(16) 0.0330(7) Uani d U 1 1
N N2 0.92269(12) 0.63185(11) 0.77966(9) 0.0186(4) Uani d . 1 1
C C26 1.00865(13) 0.40337(13) 0.45704(10) 0.0133(4) Uani d . 1 1
H H14 0.8085(16) 0.6259(15) 0.7487(12) 0.017(6) Uiso d . 1 1
H H7 0.3979(17) 0.4645(15) 0.9088(12) 0.020(7) Uiso d . 1 1
H H12 0.8056(15) 0.1631(16) 0.8508(12) 0.021(7) Uiso d . 1 1
H H8 0.4716(15) 0.3915(15) 0.8192(11) 0.015(6) Uiso d . 1 1
H H10 0.7437(17) 0.5089(17) 0.8999(13) 0.025(7) Uiso d . 1 1
H H9 0.7344(16) 0.5773(17) 1.0050(12) 0.020(7) Uiso d . 1 1
H H1 1.1334(17) 0.3801(16) 0.4697(13) 0.028(7) Uiso d . 1 1
H H11 0.7889(16) 0.2336(16) 0.9583(12) 0.020(6) Uiso d . 1 1
H H2 1.0826(16) 0.2757(15) 0.5479(12) 0.022(7) Uiso d . 1 1
H H15 0.9920(17) 0.5311(18) 0.7853(13) 0.032(8) Uiso d . 1 1
H H13 0.690(2) 0.335(2) 0.5855(15) 0.048(9) Uiso d . 1 1
H H5 0.536(2) 0.211(2) 0.6565(15) 0.043(9) Uiso d . 1 1
H H16 1.010(2) 0.597(2) 0.8369(17) 0.048(10) Uiso d . 1 1
H H17 1.043(2) 0.611(2) 0.7659(17) 0.059(11) Uiso d . 1 1
H H6 0.470(2) 0.247(2) 0.6097(18) 0.064(11) Uiso d . 1 1
H H21 0.491(3) 0.294(2) 0.6776(19) 0.071(12) Uiso 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
O5 Zn1 O7 . . 89.93(6)
O5 Zn1 O9 . . 94.44(7)
O7 Zn1 O9 . . 97.13(7)
O5 Zn1 O6 . . 101.61(7)
O7 Zn1 O6 . . 102.42(6)
O9 Zn1 O6 . . 154.57(6)
O5 Zn1 O8 . . 135.95(6)
O7 Zn1 O8 . . 132.09(6)
O9 Zn1 O8 . . 92.69(6)
O6 Zn1 O8 . . 62.11(6)
O5 Zn1 C11 . . 122.98(7)
O7 Zn1 C11 . . 120.57(7)
O9 Zn1 C11 . . 123.73(7)
O6 Zn1 C11 . . 31.05(6)
O8 Zn1 C11 . . 31.07(6)
O2 Zn2 O1 . . 92.55(6)
O2 Zn2 O4 . . 130.07(6)
O1 Zn2 O4 . . 130.04(6)
O2 Zn2 O3 . . 98.27(6)
O1 Zn2 O3 . . 106.28(6)
O4 Zn2 O3 . . 93.45(6)
O2 Zn2 O10 . . 93.78(6)
O1 Zn2 O10 . . 98.14(6)
O4 Zn2 O10 . . 59.99(6)
O3 Zn2 O10 . . 152.13(6)
O2 Zn2 C1 . . 113.43(6)
O1 Zn2 C1 . . 117.20(7)
O4 Zn2 C1 . . 30.45(7)
O3 Zn2 C1 . . 123.35(7)
O10 Zn2 C1 . . 29.56(6)
C21 O1 Zn2 8_765 . 117.51(13)
C5 O7 Zn1 . . 115.68(13)
C11 O8 Zn1 . . 87.85(12)
C5 O2 Zn2 . . 138.27(13)
C22 O3 Zn2 . . 123.72(15)
C1 O4 Zn2 . . 96.80(13)
C21 O5 Zn1 . . 141.83(14)
C18 O9 Zn1 . . 121.96(15)
C11 O6 Zn1 . . 88.64(13)
C1 O10 Zn2 . . 81.02(13)
O10 C1 O4 . . 122.1(2)
O10 C1 C2 . . 119.7(2)
O4 C1 C2 . . 118.15(19)
O10 C1 Zn2 . . 69.43(12)
O4 C1 Zn2 . . 52.75(10)
C2 C1 Zn2 . . 170.80(16)
C23 C2 O14 . . 110.26(18)
C23 C2 C1 . . 132.4(2)
O14 C2 C1 . . 117.22(18)
O2 C5 O7 . . 123.29(19)
O2 C5 C6 . . 121.93(18)
O7 C5 C6 . . 114.78(17)
C7 C6 O11 . . 110.72(17)
C7 C6 C5 . . 131.63(19)
O11 C6 C5 . . 117.64(17)
C3 C4 O14 . . 110.90(18)
C3 C4 C26 . 2_665 131.4(2)
O14 C4 C26 . 2_665 117.62(18)
C4 C3 C23 . . 106.23(19)
C6 C7 C8 . . 106.54(18)
C9 C8 C7 . . 106.20(19)
C15 C10 O12 . . 110.84(18)
C15 C10 C9 . . 132.72(19)
O12 C10 C9 . . 116.38(17)
C8 C9 O11 . . 110.78(18)
C8 C9 C10 . . 133.76(19)
O11 C9 C10 . . 115.44(17)
C16 C12 O13 . . 110.20(18)
C16 C12 C11 . . 131.7(2)
O13 C12 C11 . . 117.83(18)
O6 C11 O8 . . 121.35(19)
O6 C11 C12 . . 117.85(19)
O8 C11 C12 . . 120.78(19)
O6 C11 Zn1 . . 60.31(11)
O8 C11 Zn1 . . 61.08(11)
C12 C11 Zn1 . . 176.25(15)
C14 C13 O12 . . 110.42(18)
C14 C13 C21 . 7_566 131.68(19)
O12 C13 C21 . 7_566 117.85(17)
C10 C15 C14 . . 106.06(19)
C13 C14 C15 . . 106.96(19)
C9 O11 C6 . . 105.77(15)
C10 O12 C13 . . 105.71(15)
C26 C17 C16 . . 106.3(2)
C12 C16 C17 . . 107.0(2)
C26 O13 C12 . . 105.79(16)
O9 C18 N1 . . 124.0(2)
C18 N1 C20 . . 122.0(3)
C18 N1 C19 . . 121.4(2)
C20 N1 C19 . . 116.5(3)
O5 C21 O1 . 8_755 122.97(19)
O5 C21 C13 . 7_565 121.95(18)
O1 C21 C13 8_755 7_565 115.08(18)
O3 C22 N2 . . 123.2(2)
C2 C23 C3 . . 106.94(19)
C4 O14 C2 . . 105.67(16)
C22 N2 C24 . . 121.3(2)
C22 N2 C25 . . 121.7(2)
C24 N2 C25 . . 116.9(2)
C17 C26 O13 . . 110.75(18)
C17 C26 C4 . 2_664 131.1(2)
O13 C26 C4 . 2_664 118.20(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zn1 O5 . 1.9802(15)
Zn1 O7 . 1.9867(14)
Zn1 O9 . 2.0213(16)
Zn1 O6 . 2.1230(16)
Zn1 O8 . 2.1400(15)
Zn1 C11 . 2.443(2)
Zn2 O2 . 1.9757(14)
Zn2 O1 . 1.9795(14)
Zn2 O4 . 2.0019(15)
Zn2 O3 . 2.0029(15)
Zn2 O10 . 2.3669(17)
Zn2 C1 . 2.497(2)
O1 C21 8_765 1.264(2)
O7 C5 . 1.260(2)
O8 C11 . 1.262(3)
O2 C5 . 1.252(2)
O3 C22 . 1.251(3)
O4 C1 . 1.274(3)
O5 C21 . 1.243(3)
O9 C18 . 1.245(3)
O6 C11 . 1.261(3)
O10 C1 . 1.247(3)
C1 C2 . 1.468(3)
C2 C23 . 1.354(3)
C2 O14 . 1.380(2)
C5 C6 . 1.468(3)
C6 C7 . 1.357(3)
C6 O11 . 1.375(2)
C4 C3 . 1.356(3)
C4 O14 . 1.371(2)
C4 C26 2_665 1.442(3)
C3 C23 . 1.418(3)
C7 C8 . 1.422(3)
C8 C9 . 1.363(3)
C10 C15 . 1.362(3)
C10 O12 . 1.370(2)
C10 C9 . 1.439(3)
C9 O11 . 1.370(2)
C12 C16 . 1.355(3)
C12 O13 . 1.380(2)
C12 C11 . 1.468(3)
C13 C14 . 1.354(3)
C13 O12 . 1.378(2)
C13 C21 7_566 1.470(3)
C15 C14 . 1.419(3)
C17 C26 . 1.360(3)
C17 C16 . 1.415(3)
O13 C26 . 1.368(2)
C18 N1 . 1.315(3)
C20 N1 . 1.446(4)
C19 N1 . 1.457(4)
C21 O1 8_755 1.264(2)
C21 C13 7_565 1.470(3)
C22 N2 . 1.315(3)
C24 N2 . 1.462(3)
C25 N2 . 1.463(3)
C26 C4 2_664 1.442(3)
