#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:42:56 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179932 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/27/7022783.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_7022783
loop_
_publ_author_name
'Feng, Xun'
'Feng, Yu-Quan'
'Liu, Lang'
'Wang, Li-Ya'
'Song, Hong-Liang'
'Ng, Seik-Weng'
_publ_section_title
;
 A series of Zn-4f heterometallic coordination polymers and a zinc complex
 containing a flexible mixed donor dicarboxylate ligand.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7741
_journal_page_last               7754
_journal_paper_doi               10.1039/c3dt33002h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C26 H16 N2 O10 Zn'
_chemical_formula_weight         581.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 100.189(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9569(14)
_cell_length_b                   18.022(2)
_cell_length_c                   11.7421(15)
_cell_measurement_reflns_used    2575
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.41
_cell_measurement_theta_min      2.60
_cell_volume                     2282.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21030
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  0.8470
_exptl_absorpt_correction_T_min  0.8033
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0417
_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)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                3734
_reflns_number_total             5642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt33002h.txt
_cod_data_source_block           Zn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7022783
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Zn1 Zn 0.34469(3) 0.159840(17) 0.18364(3) 0.02443(10) Uani 1 1 d .
O1 O 0.45655(18) 0.11061(11) 0.30867(15) 0.0328(5) Uani 1 1 d .
O2 O 0.3683(2) 0.19231(12) 0.40937(17) 0.0416(5) Uani 1 1 d .
O3 O 0.43824(17) 0.25316(10) 0.65382(17) 0.0329(5) Uani 1 1 d .
O4 O 0.2993(2) 0.16362(12) 0.6549(2) 0.0477(6) Uani 1 1 d .
O5 O 0.56304(17) 0.12576(11) 0.82878(15) 0.0308(5) Uani 1 1 d .
O6 O 0.17156(17) 0.17433(11) 0.19046(16) 0.0322(5) Uani 1 1 d .
O7A O 0.10129(19) 0.05807(11) 0.1923(2) 0.0459(6) Uani 1 1 d .
O8 O 0.04982(19) 0.08076(12) 0.44015(18) 0.0468(6) Uani 1 1 d .
O9 O -0.1208(2) 0.01386(12) 0.38052(19) 0.0513(6) Uani 1 1 d .
H9A H -0.0918 -0.0111 0.4372 0.077 Uiso 1 1 calc R
O10 O -0.02871(19) 0.25136(11) 0.05940(18) 0.0388(5) Uani 1 1 d .
N1 N 0.3614(2) 0.10344(12) 1.03439(18) 0.0273(5) Uani 1 1 d .
N2 N 0.1558(2) 0.20585(16) -0.1493(2) 0.0465(7) Uani 1 1 d .
H2A H 0.2196 0.2240 -0.1727 0.056 Uiso 1 1 calc R
C1 C 0.4417(3) 0.14105(15) 0.4040(2) 0.0261(6) Uani 1 1 d .
C2 C 0.5207(2) 0.11059(14) 0.5116(2) 0.0234(6) Uani 1 1 d .
C3 C 0.6148(2) 0.06047(15) 0.5030(2) 0.0268(6) Uani 1 1 d .
H3A H 0.6266 0.0452 0.4301 0.032 Uiso 1 1 calc R
C4 C 0.6911(3) 0.03262(16) 0.5994(2) 0.0312(7) Uani 1 1 d .
H4A H 0.7546 -0.0002 0.5917 0.037 Uiso 1 1 calc R
C5 C 0.6719(2) 0.05413(15) 0.7077(2) 0.0296(6) Uani 1 1 d .
H5A H 0.7228 0.0361 0.7738 0.036 Uiso 1 1 calc R
C6 C 0.5771(2) 0.10224(15) 0.7171(2) 0.0255(6) Uani 1 1 d .
C7 C 0.5006(2) 0.13206(14) 0.6217(2) 0.0225(6) Uani 1 1 d .
C8 C 0.4013(3) 0.18669(16) 0.6430(2) 0.0256(6) Uani 1 1 d .
C9 C 0.4726(2) 0.09273(15) 0.8785(2) 0.0267(6) Uani 1 1 d .
C10 C 0.4104(3) 0.02849(16) 0.8410(2) 0.0359(7) Uani 1 1 d .
H10A H 0.4278 0.0029 0.7770 0.043 Uiso 1 1 calc R
C11 C 0.3218(3) 0.00335(17) 0.9014(3) 0.0400(8) Uani 1 1 d .
H11A H 0.2776 -0.0397 0.8778 0.048 Uiso 1 1 calc R
C12 C 0.2984(3) 0.04194(16) 0.9968(2) 0.0328(7) Uani 1 1 d .
H12A H 0.2373 0.0247 1.0360 0.039 Uiso 1 1 calc R
C13 C 0.4471(3) 0.12862(16) 0.9751(2) 0.0276(6) Uani 1 1 d .
H13A H 0.4906 0.1716 1.0001 0.033 Uiso 1 1 calc R
C14 C 0.0886(2) 0.12547(16) 0.1966(2) 0.0263(6) Uani 1 1 d .
C15 C -0.0360(2) 0.15751(15) 0.2078(2) 0.0251(6) Uani 1 1 d .
C16 C -0.0902(3) 0.21505(16) 0.1383(2) 0.0311(6) Uani 1 1 d .
C17 C -0.2053(3) 0.24332(18) 0.1476(3) 0.0420(8) Uani 1 1 d .
H17A H -0.2393 0.2817 0.0993 0.050 Uiso 1 1 calc R
C18 C -0.2695(3) 0.21489(19) 0.2281(3) 0.0464(8) Uani 1 1 d .
H18A H -0.3462 0.2345 0.2356 0.056 Uiso 1 1 calc R
C19 C -0.2189(3) 0.15688(17) 0.2977(3) 0.0392(7) Uani 1 1 d .
H19A H -0.2626 0.1367 0.3514 0.047 Uiso 1 1 calc R
C20 C -0.1039(2) 0.12853(16) 0.2884(2) 0.0286(6) Uani 1 1 d .
C21 C -0.0525(3) 0.07019(16) 0.3750(2) 0.0319(7) Uani 1 1 d .
C22 C 0.0125(3) 0.21147(17) -0.0252(2) 0.0314(7) Uani 1 1 d .
C23 C -0.0449(3) 0.14895(18) -0.0764(3) 0.0437(8) Uani 1 1 d .
H23A H -0.1151 0.1300 -0.0524 0.052 Uiso 1 1 calc R
C24 C 0.0031(3) 0.1146(2) -0.1642(3) 0.0511(9) Uani 1 1 d .
H24A H -0.0323 0.0711 -0.1975 0.061 Uiso 1 1 calc R
C25 C 0.1038(3) 0.1454(2) -0.2016(3) 0.0495(9) Uani 1 1 d .
H25A H 0.1351 0.1243 -0.2627 0.059 Uiso 1 1 calc R
C26 C 0.1151(3) 0.24001(18) -0.0626(3) 0.0407(8) Uani 1 1 d .
H26A H 0.1549 0.2821 -0.0283 0.049 Uiso 1 1 calc R
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
O6 Zn1 O3 116.93(8) . 4_565
O6 Zn1 O1 121.42(8) . .
O3 Zn1 O1 102.81(8) 4_565 .
O6 Zn1 N1 109.72(8) . 1_554
O3 Zn1 N1 96.66(9) 4_565 1_554
O1 Zn1 N1 106.08(8) . 1_554
C1 O1 Zn1 107.58(17) . .
C8 O3 Zn1 127.91(18) . 4_566
C9 O5 C6 118.1(2) . .
C14 O6 Zn1 128.58(18) . .
C21 O9 H9A 109.5 . .
C22 O10 C16 119.7(2) . .
C12 N1 C13 118.4(2) . .
C12 N1 Zn1 124.78(19) . 1_556
C13 N1 Zn1 116.70(18) . 1_556
C25 N2 C26 123.9(3) . .
C25 N2 H2A 118.0 . .
C26 N2 H2A 118.0 . .
O2 C1 O1 123.4(2) . .
O2 C1 C2 120.9(2) . .
O1 C1 C2 115.7(2) . .
C3 C2 C7 119.1(2) . .
C3 C2 C1 120.1(2) . .
C7 C2 C1 120.8(2) . .
C4 C3 C2 121.9(2) . .
C4 C3 H3A 119.1 . .
C2 C3 H3A 119.1 . .
C3 C4 C5 119.0(3) . .
C3 C4 H4A 120.5 . .
C5 C4 H4A 120.5 . .
C6 C5 C4 119.4(3) . .
C6 C5 H5A 120.3 . .
C4 C5 H5A 120.3 . .
C5 C6 C7 122.7(2) . .
C5 C6 O5 118.2(2) . .
C7 C6 O5 119.0(2) . .
C6 C7 C2 117.8(2) . .
C6 C7 C8 117.9(2) . .
C2 C7 C8 124.3(2) . .
O4 C8 O3 126.4(3) . .
O4 C8 C7 119.6(3) . .
O3 C8 C7 113.8(2) . .
O5 C9 C10 125.7(2) . .
O5 C9 C13 114.4(2) . .
C10 C9 C13 119.9(3) . .
C9 C10 C11 117.8(3) . .
C9 C10 H10A 121.1 . .
C11 C10 H10A 121.1 . .
C10 C11 C12 120.1(3) . .
C10 C11 H11A 120.0 . .
C12 C11 H11A 120.0 . .
N1 C12 C11 121.7(3) . .
N1 C12 H12A 119.1 . .
C11 C12 H12A 119.1 . .
N1 C13 C9 122.0(3) . .
N1 C13 H13A 119.0 . .
C9 C13 H13A 119.0 . .
O7A C14 O6 126.5(3) . .
O7A C14 C15 119.6(3) . .
O6 C14 C15 113.9(2) . .
C16 C15 C20 116.9(2) . .
C16 C15 C14 122.4(2) . .
C20 C15 C14 120.8(2) . .
C17 C16 C15 122.1(3) . .
C17 C16 O10 115.6(3) . .
C15 C16 O10 122.2(2) . .
C18 C17 C16 120.2(3) . .
C18 C17 H17A 119.9 . .
C16 C17 H17A 119.9 . .
C17 C18 C19 119.3(3) . .
C17 C18 H18A 120.4 . .
C19 C18 H18A 120.4 . .
C18 C19 C20 120.6(3) . .
C18 C19 H19A 119.7 . .
C20 C19 H19A 119.7 . .
C19 C20 C15 121.0(3) . .
C19 C20 C21 116.3(3) . .
C15 C20 C21 122.5(2) . .
O8 C21 O9 124.1(3) . .
O8 C21 C20 119.6(3) . .
O9 C21 C20 116.1(3) . .
O10 C22 C23 124.4(3) . .
O10 C22 C26 115.4(3) . .
C23 C22 C26 120.1(3) . .
C22 C23 C24 119.2(3) . .
C22 C23 H23A 120.4 . .
C24 C23 H23A 120.4 . .
C25 C24 C23 119.3(3) . .
C25 C24 H24A 120.3 . .
C23 C24 H24A 120.3 . .
N2 C25 C24 119.1(3) . .
N2 C25 H25A 120.5 . .
C24 C25 H25A 120.5 . .
N2 C26 C22 118.3(3) . .
N2 C26 H26A 120.8 . .
C22 C26 H26A 120.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O6 1.9304(19) .
Zn1 O3 1.9387(19) 4_565
Zn1 O1 1.9515(18) .
Zn1 N1 2.062(2) 1_554
O1 C1 1.282(3) .
O2 C1 1.234(3) .
O3 C8 1.264(3) .
O3 Zn1 1.9387(18) 4_566
O4 C8 1.223(3) .
O5 C9 1.372(3) .
O5 C6 1.413(3) .
O6 C14 1.276(3) .
O7A C14 1.225(3) .
O8 C21 1.255(3) .
O9 C21 1.270(3) .
O9 H9A 0.8200 .
O10 C22 1.366(3) .
O10 C16 1.401(3) .
N1 C12 1.338(3) .
N1 C13 1.344(3) .
N1 Zn1 2.062(2) 1_556
N2 C25 1.328(5) .
N2 C26 1.332(4) .
N2 H2A 0.8600 .
C1 C2 1.504(4) .
C2 C3 1.387(3) .
C2 C7 1.404(4) .
C3 C4 1.378(4) .
C3 H3A 0.9300 .
C4 C5 1.381(4) .
C4 H4A 0.9300 .
C5 C6 1.372(4) .
C5 H5A 0.9300 .
C6 C7 1.383(4) .
C7 C8 1.521(4) .
C9 C10 1.375(4) .
C9 C13 1.377(4) .
C10 C11 1.377(4) .
C10 H10A 0.9300 .
C11 C12 1.381(4) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 C15 1.509(4) .
C15 C16 1.386(4) .
C15 C20 1.403(4) .
C16 C17 1.382(4) .
C17 C18 1.373(4) .
C17 H17A 0.9300 .
C18 C19 1.382(4) .
C18 H18A 0.9300 .
C19 C20 1.383(4) .
C19 H19A 0.9300 .
C20 C21 1.502(4) .
C22 C23 1.376(4) .
C22 C26 1.378(4) .
C23 C24 1.383(4) .
C23 H23A 0.9300 .
C24 C25 1.375(5) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C26 H26A 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9A O8 0.82 1.90 2.714(3) 169.5 3_556
N2 H2A O2 0.86 2.30 2.948(4) 132.1 4_565
N2 H2A O6 0.86 2.43 2.889(3) 113.9 4_565
N2 H2A O4 0.86 2.58 3.101(4) 119.8 1_554
