#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:16:47 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180385 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/54/7205457.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_7205457
loop_
_publ_author_name
'Liu, Dong'
'Chang, Yu-Jie'
'Lang, Jian-Ping'
_publ_section_title
;
 Ligand geometry-driven formation of different coordination polymers
 from Zn(NO3)2, 1,4-bpeb and phenylenediacetic acids
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1851
_journal_paper_doi               10.1039/c0ce00575d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C30 H24 N2 O4 Zn'
_chemical_formula_sum            'C30 H24 N2 O4 Zn'
_chemical_formula_weight         541.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.93(3)
_cell_angle_beta                 97.29(3)
_cell_angle_gamma                102.26(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5105(19)
_cell_length_b                   9.829(2)
_cell_length_c                   14.496(3)
_cell_measurement_reflns_used    5552
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.4778
_cell_measurement_theta_min      3.0823
_cell_volume                     1240.7(6)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9488
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.9040
_exptl_absorpt_correction_T_min  0.7475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0373
_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)+(0.0454P)²+0.1552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                3764
_reflns_number_total             4452
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00575D.TXT
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               7205457
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.08189(3) -0.38649(3) -0.09020(2) 0.02876(11) Uani 1 1 d . . .
N1 N 0.2023(2) -0.18184(19) 0.01498(14) 0.0289(5) Uani 1 1 d . . .
N2 N 0.9756(2) 1.4051(2) 0.80104(14) 0.0310(5) Uani 1 1 d . . .
O1 O 0.2176(2) -0.3136(2) -0.21515(18) 0.0595(6) Uani 1 1 d . . .
O2 O 0.0106(2) -0.27474(18) -0.18171(13) 0.0379(4) Uani 1 1 d . . .
O3 O 0.0914(2) 0.3810(2) 0.01819(15) 0.0554(6) Uani 1 1 d . . .
O4 O 0.2394(2) 0.51635(17) -0.04711(13) 0.0361(4) Uani 1 1 d . . .
C1 C 0.3486(3) -0.1397(3) 0.04239(18) 0.0332(6) Uani 1 1 d . . .
H1 H 0.4021 -0.2057 0.0145 0.040 Uiso 1 1 calc R . .
C2 C 0.4252(3) -0.0045(3) 0.10943(18) 0.0332(6) Uani 1 1 d . . .
H2 H 0.5283 0.0203 0.1257 0.040 Uiso 1 1 calc R . .
C3 C 0.3488(3) 0.0957(2) 0.15321(17) 0.0281(6) Uani 1 1 d . . .
C4 C 0.1970(3) 0.0521(2) 0.12330(18) 0.0323(6) Uani 1 1 d . . .
H4 H 0.1406 0.1160 0.1496 0.039 Uiso 1 1 calc R . .
C5 C 0.1290(3) -0.0842(2) 0.05535(18) 0.0320(6) Uani 1 1 d . . .
H5 H 0.0261 -0.1106 0.0361 0.038 Uiso 1 1 calc R . .
C6 C 0.4302(3) 0.2383(2) 0.22610(17) 0.0322(6) Uani 1 1 d . . .
H6 H 0.5332 0.2588 0.2413 0.039 Uiso 1 1 calc R . .
C7 C 0.3677(3) 0.3408(3) 0.27216(18) 0.0330(6) Uani 1 1 d . . .
H7 H 0.2650 0.3205 0.2541 0.040 Uiso 1 1 calc R . .
C8 C 0.4440(3) 0.4822(2) 0.34844(17) 0.0314(6) Uani 1 1 d . . .
C9 C 0.5957(3) 0.5267(3) 0.38225(19) 0.0372(6) Uani 1 1 d . . .
H9 H 0.6536 0.4651 0.3548 0.045 Uiso 1 1 calc R . .
C10 C 0.6624(3) 0.6594(3) 0.45515(19) 0.0389(7) Uani 1 1 d . . .
H10 H 0.7649 0.6866 0.4770 0.047 Uiso 1 1 calc R . .
C11 C 0.5802(3) 0.7546(3) 0.49723(18) 0.0353(6) Uani 1 1 d . . .
C12 C 0.4286(3) 0.7089(3) 0.46429(19) 0.0381(6) Uani 1 1 d . . .
H12 H 0.3706 0.7698 0.4923 0.046 Uiso 1 1 calc R . .
C13 C 0.3613(3) 0.5757(3) 0.39120(18) 0.0363(6) Uani 1 1 d . . .
H13 H 0.2587 0.5478 0.3700 0.044 Uiso 1 1 calc R . .
C14 C 0.6477(3) 0.9005(3) 0.57086(18) 0.0380(6) Uani 1 1 d . . .
H14 H 0.5856 0.9445 0.6083 0.046 Uiso 1 1 calc R . .
C15 C 0.7851(3) 0.9760(3) 0.59007(17) 0.0359(6) Uani 1 1 d . . .
H15 H 0.8481 0.9320 0.5536 0.043 Uiso 1 1 calc R . .
C16 C 0.8503(3) 1.1233(2) 0.66338(17) 0.0319(6) Uani 1 1 d . . .
C17 C 0.9899(3) 1.2047(3) 0.66571(19) 0.0412(7) Uani 1 1 d . . .
H17 H 1.0450 1.1651 0.6203 0.049 Uiso 1 1 calc R . .
C18 C 1.0482(3) 1.3433(3) 0.73428(19) 0.0392(7) Uani 1 1 d . . .
H18 H 1.1428 1.3965 0.7340 0.047 Uiso 1 1 calc R . .
C19 C 0.8417(3) 1.3273(3) 0.79930(18) 0.0358(6) Uani 1 1 d . . .
H19 H 0.7889 1.3697 0.8454 0.043 Uiso 1 1 calc R . .
C20 C 0.7764(3) 1.1881(3) 0.73351(18) 0.0366(6) Uani 1 1 d . . .
H20 H 0.6822 1.1371 0.7361 0.044 Uiso 1 1 calc R . .
C21 C 0.2089(3) -0.0156(3) -0.25404(18) 0.0356(6) Uani 1 1 d . . .
C22 C 0.2971(3) 0.0404(3) -0.31021(19) 0.0409(7) Uani 1 1 d . . .
H22 H 0.2953 -0.0182 -0.3747 0.049 Uiso 1 1 calc R . .
C23 C 0.3882(3) 0.1826(3) -0.2722(2) 0.0422(7) Uani 1 1 d . . .
H23 H 0.4485 0.2193 -0.3108 0.051 Uiso 1 1 calc R . .
C24 C 0.3908(3) 0.2703(3) -0.1784(2) 0.0389(7) Uani 1 1 d . . .
H24 H 0.4517 0.3671 -0.1537 0.047 Uiso 1 1 calc R . .
C25 C 0.3047(3) 0.2171(3) -0.12019(18) 0.0314(6) Uani 1 1 d . . .
C26 C 0.2133(3) 0.0736(3) -0.15847(18) 0.0325(6) Uani 1 1 d . . .
H26 H 0.1539 0.0367 -0.1194 0.039 Uiso 1 1 calc R . .
C27 C 0.1057(4) -0.1702(3) -0.2966(2) 0.0495(8) Uani 1 1 d . . .
H27A H 0.0048 -0.1626 -0.3116 0.059 Uiso 1 1 calc R . .
H27B H 0.1305 -0.2220 -0.3586 0.059 Uiso 1 1 calc R . .
C28 C 0.1125(3) -0.2606(2) -0.22808(19) 0.0361(6) Uani 1 1 d . . .
C29 C 0.3095(3) 0.3136(3) -0.01610(18) 0.0380(7) Uani 1 1 d . . .
H29A H 0.4098 0.3757 0.0130 0.046 Uiso 1 1 calc R . .
H29B H 0.2833 0.2509 0.0240 0.046 Uiso 1 1 calc R . .
C30 C 0.2040(3) 0.4117(2) -0.01448(18) 0.0327(6) 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'
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 O4 118.12(9) 2 1_545 ?
O3 Zn1 O2 94.23(9) 2 . ?
O4 Zn1 O2 147.63(8) 1_545 . ?
O3 Zn1 N1 89.55(8) 2 . ?
O4 Zn1 N1 89.77(7) 1_545 . ?
O2 Zn1 N1 89.40(7) . . ?
O3 Zn1 N2 94.49(9) 2 1_434 ?
O4 Zn1 N2 87.15(8) 1_545 1_434 ?
O2 Zn1 N2 91.62(7) . 1_434 ?
N1 Zn1 N2 175.75(8) . 1_434 ?
O3 Zn1 O1 149.12(8) 2 . ?
O4 Zn1 O1 92.65(7) 1_545 . ?
O2 Zn1 O1 54.98(7) . . ?
N1 Zn1 O1 87.98(8) . . ?
N2 Zn1 O1 89.23(8) 1_434 . ?
C1 N1 C5 116.86(19) . . ?
C1 N1 Zn1 124.35(15) . . ?
C5 N1 Zn1 118.76(17) . . ?
C19 N2 C18 117.3(2) . . ?
C19 N2 Zn1 123.12(17) . 1_676 ?
C18 N2 Zn1 119.44(18) . 1_676 ?
C28 O1 Zn1 81.71(18) . . ?
C28 O2 Zn1 102.28(16) . . ?
C30 O3 Zn1 165.57(17) . 2 ?
C30 O4 Zn1 119.83(17) . 1_565 ?
N1 C1 C2 123.4(2) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 119.7(2) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 116.5(2) . . ?
C4 C3 C6 123.8(2) . . ?
C2 C3 C6 119.7(2) . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 123.3(2) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C7 C6 C3 124.2(2) . . ?
C7 C6 H6 117.9 . . ?
C3 C6 H6 117.9 . . ?
C6 C7 C8 126.1(3) . . ?
C6 C7 H7 116.9 . . ?
C8 C7 H7 116.9 . . ?
C9 C8 C13 118.0(2) . . ?
C9 C8 C7 123.1(2) . . ?
C13 C8 C7 118.9(2) . . ?
C10 C9 C8 121.1(2) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 121.1(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 117.6(2) . . ?
C12 C11 C14 119.6(2) . . ?
C10 C11 C14 122.8(3) . . ?
C13 C12 C11 121.4(2) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C8 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C15 C14 C11 127.0(3) . . ?
C15 C14 H14 116.5 . . ?
C11 C14 H14 116.5 . . ?
C14 C15 C16 126.2(3) . . ?
C14 C15 H15 116.9 . . ?
C16 C15 H15 116.9 . . ?
C17 C16 C20 116.6(2) . . ?
C17 C16 C15 121.3(2) . . ?
C20 C16 C15 122.1(3) . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
N2 C18 C17 122.6(3) . . ?
N2 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
N2 C19 C20 123.5(2) . . ?
N2 C19 H19 118.3 . . ?
C20 C19 H19 118.3 . . ?
C19 C20 C16 119.7(3) . . ?
C19 C20 H20 120.1 . . ?
C16 C20 H20 120.1 . . ?
C22 C21 C26 118.8(2) . . ?
C22 C21 C27 120.6(2) . . ?
C26 C21 C27 120.6(3) . . ?
C21 C22 C23 120.5(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.5(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 119.1(2) . . ?
C24 C25 C29 120.3(2) . . ?
C26 C25 C29 120.7(2) . . ?
C21 C26 C25 120.8(3) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C21 113.4(2) . . ?
C28 C27 H27A 108.9 . . ?
C21 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C21 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
O1 C28 O2 121.0(3) . . ?
O1 C28 C27 121.4(3) . . ?
O2 C28 C27 117.5(2) . . ?
C25 C29 C30 111.7(2) . . ?
C25 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
C25 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
O3 C30 O4 125.7(2) . . ?
O3 C30 C29 117.8(2) . . ?
O4 C30 C29 116.5(2) . . ?
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 2.062(2) 2 ?
Zn1 O4 2.0648(18) 1_545 ?
Zn1 O2 2.0884(18) . ?
Zn1 N1 2.115(2) . ?
Zn1 N2 2.130(2) 1_434 ?
Zn1 O1 2.533(3) . ?
N1 C1 1.335(3) . ?
N1 C5 1.345(3) . ?
N2 C19 1.333(3) . ?
N2 C18 1.337(3) . ?
N2 Zn1 2.130(2) 1_676 ?
O1 C28 1.239(3) . ?
O2 C28 1.254(3) . ?
O3 C30 1.239(3) . ?
O3 Zn1 2.062(2) 2 ?
O4 C30 1.254(3) . ?
O4 Zn1 2.0648(18) 1_565 ?
C1 C2 1.378(3) . ?
C1 H1 0.9400 . ?
C2 C3 1.399(3) . ?
C2 H2 0.9400 . ?
C3 C4 1.388(4) . ?
C3 C6 1.466(3) . ?
C4 C5 1.373(3) . ?
C4 H4 0.9400 . ?
C5 H5 0.9400 . ?
C6 C7 1.334(3) . ?
C6 H6 0.9400 . ?
C7 C8 1.468(3) . ?
C7 H7 0.9400 . ?
C8 C9 1.393(4) . ?
C8 C13 1.395(4) . ?
C9 C10 1.377(3) . ?
C9 H9 0.9400 . ?
C10 C11 1.399(4) . ?
C10 H10 0.9400 . ?
C11 C12 1.391(4) . ?
C11 C14 1.467(3) . ?
C12 C13 1.382(3) . ?
C12 H12 0.9400 . ?
C13 H13 0.9400 . ?
C14 C15 1.308(4) . ?
C14 H14 0.9400 . ?
C15 C16 1.472(3) . ?
C15 H15 0.9400 . ?
C16 C17 1.387(4) . ?
C16 C20 1.389(4) . ?
C17 C18 1.380(3) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C19 C20 1.377(3) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C22 1.381(4) . ?
C21 C26 1.397(3) . ?
C21 C27 1.524(4) . ?
C22 C23 1.387(4) . ?
C22 H22 0.9400 . ?
C23 C24 1.377(4) . ?
C23 H23 0.9400 . ?
C24 C25 1.381(4) . ?
C24 H24 0.9400 . ?
C25 C26 1.398(3) . ?
C25 C29 1.519(3) . ?
C26 H26 0.9400 . ?
C27 C28 1.517(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C29 C30 1.530(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
