#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:14:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180383 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/52/7205212.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_7205212
loop_
_publ_author_name
'Li, Baiyan'
'Li, Guanghua'
'Liu, Dan'
'Peng, Yu'
'Zhou, Xiaojing'
'Hua, Jia'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 Coordination polymers constructed by 1,3-bi(4-pyridyl)propane with
 four different conformations and
 2,2′-dinitro-4,4′-biphenyldicarboxylate ligands: the
 effects of metal ions
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1291
_journal_paper_doi               10.1039/c0ce00252f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C27 H20 N4 O8 Zn'
_chemical_formula_sum            'C27 H20 N4 O8 Zn'
_chemical_formula_weight         593.84
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_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                 101.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2329(16)
_cell_length_b                   25.653(5)
_cell_length_c                   12.817(3)
_cell_measurement_reflns_used    5535
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.18
_cell_volume                     2650.5(10)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12902
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5535
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0320P)²+0.6454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                4860
_reflns_number_total             5535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00252F.TXT
_cod_data_source_block           Compound-4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2650.6(9)
_cod_original_sg_symbol_H-M      cc
_cod_database_code               7205212
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'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.79556(3) 0.627470(11) 0.20534(3) 0.03804(9) Uani 1 1 d . . .
O1 O 0.9203(3) 0.69083(8) 0.25568(17) 0.0500(5) Uani 1 1 d . . .
O2 O 1.0078(3) 0.68038(10) 0.10416(17) 0.0573(6) Uani 1 1 d . . .
O3 O 2.1231(3) 0.86434(9) 0.58183(18) 0.0583(6) Uani 1 1 d . . .
O4 O 2.0183(3) 0.94323(9) 0.5973(2) 0.0623(7) Uani 1 1 d . . .
O5 O 1.5670(8) 0.8471(2) 0.1431(5) 0.0569(17) Uani 0.50 1 d PU A 1
O5' O 1.5179(8) 0.8571(2) 0.1288(5) 0.0531(16) Uani 0.50 1 d PU A 2
O6 O 1.4578(8) 0.7905(2) 0.0374(5) 0.0686(14) Uani 0.50 1 d PU A 1
O6' O 1.5389(7) 0.7726(2) 0.0796(4) 0.0688(14) Uani 0.50 1 d PU A 2
O7 O 1.4216(4) 0.96244(11) 0.4408(2) 0.0876(10) Uani 1 1 d . . .
O8 O 1.3013(3) 0.91134(10) 0.3180(2) 0.0743(8) Uani 1 1 d . . .
N1 N 1.4813(4) 0.80984(12) 0.1272(2) 0.0614(8) Uani 1 1 d . . .
N2 N 1.4184(3) 0.92282(11) 0.3885(2) 0.0467(7) Uani 1 1 d . A .
N3 N 0.9595(3) 0.56790(9) 0.21890(19) 0.0414(5) Uani 1 1 d . . .
N4 N 1.6772(3) 0.38112(9) -0.1676(2) 0.0436(6) Uani 1 1 d . . .
C1 C 1.0153(4) 0.70207(11) 0.1903(2) 0.0417(6) Uani 1 1 d . . .
C2 C 1.1466(3) 0.74192(11) 0.2294(2) 0.0363(6) Uani 1 1 d . A .
C3 C 1.2510(4) 0.75810(12) 0.1634(2) 0.0415(7) Uani 1 1 d . . .
H3 H 1.2361 0.7458 0.0939 0.090 Uiso 1 1 calc . . .
C4 C 1.3770(4) 0.79264(11) 0.2020(2) 0.0398(6) Uani 1 1 d . A .
C5 C 1.4072(3) 0.81160(10) 0.3066(2) 0.0354(6) Uani 1 1 d . . .
C6 C 1.3017(4) 0.79507(12) 0.3703(2) 0.0449(7) Uani 1 1 d . A .
H6 H 1.3171 0.8073 0.4400 0.090 Uiso 1 1 calc . . .
C7 C 1.1728(4) 0.76056(12) 0.3334(2) 0.0420(7) Uani 1 1 d . . .
H7 H 1.1037 0.7499 0.3784 0.090 Uiso 1 1 calc . . .
C8 C 2.0088(3) 0.89929(12) 0.5609(2) 0.0411(7) Uani 1 1 d . . .
C9 C 1.8543(3) 0.88012(11) 0.4867(2) 0.0360(6) Uani 1 1 d . . .
C10 C 1.7094(3) 0.90936(10) 0.4694(2) 0.0341(6) Uani 1 1 d . A .
H10 H 1.7085 0.9422 0.5002 0.090 Uiso 1 1 calc . . .
C11 C 1.5661(4) 0.88956(12) 0.4062(2) 0.0332(6) Uani 1 1 d . . .
C12 C 1.5609(3) 0.84020(10) 0.3580(2) 0.0363(6) Uani 1 1 d . A .
C13 C 1.7096(4) 0.81281(11) 0.3738(2) 0.0449(7) Uani 1 1 d . . .
H13 H 1.7130 0.7807 0.3404 0.090 Uiso 1 1 calc . . .
C14 C 1.8520(4) 0.83200(11) 0.4375(2) 0.0423(7) Uani 1 1 d . A .
H14 H 1.9486 0.8122 0.4478 0.090 Uiso 1 1 calc . . .
C15 C 0.9157(4) 0.52097(12) 0.1788(3) 0.0503(8) Uani 1 1 d . . .
H15 H 0.8046 0.5150 0.1488 0.090 Uiso 1 1 calc . . .
C16 C 1.0266(4) 0.48076(12) 0.1796(3) 0.0547(8) Uani 1 1 d . . .
H16 H 0.9895 0.4488 0.1497 0.090 Uiso 1 1 calc . . .
C17 C 1.1926(4) 0.48747(12) 0.2245(2) 0.0419(7) Uani 1 1 d . . .
C18 C 1.2366(4) 0.53612(14) 0.2668(3) 0.0614(9) Uani 1 1 d . . .
H18 H 1.3466 0.5428 0.2984 0.090 Uiso 1 1 calc . . .
C19 C 1.1205(4) 0.57495(13) 0.2629(3) 0.0609(10) Uani 1 1 d . . .
H19 H 1.1547 0.6073 0.2918 0.090 Uiso 1 1 calc . . .
C20 C 1.3164(4) 0.44470(12) 0.2242(2) 0.0502(8) Uani 1 1 d . . .
H20A H 1.2741 0.4128 0.2493 0.090 Uiso 1 1 calc . . .
H20B H 1.4187 0.4536 0.2732 0.090 Uiso 1 1 calc . . .
C21 C 1.3531(4) 0.43544(13) 0.1136(3) 0.0492(7) Uani 1 1 d . . .
H21A H 1.4063 0.4661 0.0915 0.090 Uiso 1 1 calc . . .
H21B H 1.2498 0.4299 0.0630 0.090 Uiso 1 1 calc . . .
C22 C 1.4659(5) 0.38815(15) 0.1129(3) 0.0595(9) Uani 1 1 d . . .
H22A H 1.5564 0.3899 0.1745 0.090 Uiso 1 1 calc . . .
H22B H 1.4031 0.3567 0.1192 0.090 Uiso 1 1 calc . . .
C23 C 1.5764(5) 0.34390(13) -0.1456(3) 0.0629(10) Uani 1 1 d . . .
H23 H 1.5527 0.3158 -0.1920 0.090 Uiso 1 1 calc . . .
C24 C 1.5055(5) 0.34528(14) -0.0569(3) 0.0680(11) Uani 1 1 d . . .
H24 H 1.4351 0.3184 -0.0457 0.090 Uiso 1 1 calc . . .
C25 C 1.5361(5) 0.38482(16) 0.0140(3) 0.0481(9) Uani 1 1 d . . .
C26 C 1.6373(5) 0.42419(18) -0.0119(3) 0.0736(14) Uani 1 1 d . . .
H26 H 1.6603 0.4531 0.0324 0.090 Uiso 1 1 calc . . .
C27 C 1.7036(5) 0.42123(15) -0.1015(3) 0.0679(11) Uani 1 1 d . . .
H27 H 1.7699 0.4485 -0.1164 0.090 Uiso 1 1 calc . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O1 115.64(10) 4_364 . ?
O3 Zn1 N3 121.65(10) 4_364 . ?
O1 Zn1 N3 107.59(10) . . ?
O3 Zn1 N4 105.88(10) 4_364 2_465 ?
O1 Zn1 N4 97.36(9) . 2_465 ?
N3 Zn1 N4 105.33(10) . 2_465 ?
C1 O1 Zn1 108.54(19) . . ?
C8 O3 Zn1 118.99(19) . 4_665 ?
O5 N1 O6 117.5(4) . . ?
O5 N1 O5' 22.7(4) . . ?
O6 N1 O5' 113.4(4) . . ?
O5 N1 O6' 115.0(5) . . ?
O6 N1 O6' 41.8(3) . . ?
O5' N1 O6' 128.5(4) . . ?
O5 N1 C4 122.4(4) . . ?
O6 N1 C4 119.0(3) . . ?
O5' N1 C4 116.7(4) . . ?
O6' N1 C4 114.1(3) . . ?
O7 N2 O8 122.5(3) . . ?
O7 N2 C11 118.5(3) . . ?
O8 N2 C11 118.8(3) . . ?
C15 N3 C19 116.8(3) . . ?
C15 N3 Zn1 121.8(2) . . ?
C19 N3 Zn1 121.3(2) . . ?
C27 N4 C23 116.8(3) . . ?
C27 N4 Zn1 122.9(2) . 2_664 ?
C23 N4 Zn1 120.2(2) . 2_664 ?
O2 C1 O1 123.8(3) . . ?
O2 C1 C2 120.8(3) . . ?
O1 C1 C2 115.3(3) . . ?
C3 C2 C7 119.1(2) . . ?
C3 C2 C1 119.7(2) . . ?
C7 C2 C1 121.1(2) . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 122.8(3) . . ?
C3 C4 N1 117.0(3) . . ?
C5 C4 N1 120.2(2) . . ?
C6 C5 C4 116.8(2) . . ?
C6 C5 C12 118.1(2) . . ?
C4 C5 C12 124.2(2) . . ?
C5 C6 C7 121.7(2) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C2 120.3(3) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
O4 C8 O3 125.3(3) . . ?
O4 C8 C9 121.7(3) . . ?
O3 C8 C9 113.1(2) . . ?
C14 C9 C10 118.5(3) . . ?
C14 C9 C8 120.7(3) . . ?
C10 C9 C8 120.8(2) . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 122.3(3) . . ?
C10 C11 N2 117.3(3) . . ?
C12 C11 N2 120.4(3) . . ?
C13 C12 C11 116.3(3) . . ?
C13 C12 C5 117.2(2) . . ?
C11 C12 C5 125.7(3) . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C9 121.4(3) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?
N3 C15 C16 123.2(3) . . ?
N3 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C15 C16 C17 120.6(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 115.8(3) . . ?
C18 C17 C20 122.6(3) . . ?
C16 C17 C20 121.6(3) . . ?
C19 C18 C17 121.1(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
N3 C19 C18 122.5(3) . . ?
N3 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C17 C20 C21 112.3(2) . . ?
C17 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
C17 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 C22 111.3(3) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C25 C22 C21 112.9(3) . . ?
C25 C22 H22A 109.0 . . ?
C21 C22 H22A 109.0 . . ?
C25 C22 H22B 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
N4 C23 C24 122.8(3) . . ?
N4 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C25 C24 C23 121.4(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 115.0(3) . . ?
C24 C25 C22 124.1(4) . . ?
C26 C25 C22 120.9(3) . . ?
C27 C26 C25 121.3(3) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
N4 C27 C26 122.6(3) . . ?
N4 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.911(2) 4_364 ?
Zn1 O1 1.960(2) . ?
Zn1 N3 2.023(2) . ?
Zn1 N4 2.072(3) 2_465 ?
O1 C1 1.290(4) . ?
O2 C1 1.227(4) . ?
O3 C8 1.288(4) . ?
O3 Zn1 1.911(2) 4_665 ?
O4 C8 1.216(4) . ?
O5 N1 1.182(6) . ?
O5' N1 1.250(7) . ?
O6 N1 1.233(6) . ?
O6' N1 1.276(6) . ?
O7 N2 1.215(3) . ?
O8 N2 1.216(3) . ?
N1 C4 1.478(4) . ?
N2 C11 1.465(4) . ?
N3 C15 1.330(4) . ?
N3 C19 1.343(4) . ?
N4 C27 1.323(4) . ?
N4 C23 1.333(4) . ?
N4 Zn1 2.072(2) 2_664 ?
C1 C2 1.498(4) . ?
C2 C3 1.386(4) . ?
C2 C7 1.391(4) . ?
C3 C4 1.377(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.401(4) . ?
C5 C6 1.374(4) . ?
C5 C12 1.495(4) . ?
C6 C7 1.389(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.507(4) . ?
C9 C14 1.384(4) . ?
C9 C10 1.389(4) . ?
C10 C11 1.385(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.406(4) . ?
C12 C13 1.391(4) . ?
C13 C14 1.376(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.376(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(4) . ?
C17 C20 1.498(4) . ?
C18 C19 1.374(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.527(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.529(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C25 1.498(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.380(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.351(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.392(6) . ?
C26 C27 1.370(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
