#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:53:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180018 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/12/7031238.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_7031238
loop_
_publ_author_name
'Wang, Xiu-Li'
'Luan, Jian'
'Lin, Hong-Yan'
'Le, Mao'
'Liu, Guo-Cheng'
_publ_section_title
;
 The various architectures and properties of a series of coordination
 polymers tuned by the central metals.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8072
_journal_page_last               8082
_journal_paper_doi               10.1039/c4dt00064a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C26 H26 N4 O7 Zn'
_chemical_formula_weight         571.88
_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                108.8050(10)
_cell_angle_beta                 97.7350(10)
_cell_angle_gamma                112.4420(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3074(5)
_cell_length_b                   11.8484(6)
_cell_length_c                   13.2041(6)
_cell_measurement_reflns_used    4790
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.04
_cell_volume                     1217.51(11)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0094
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6230
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0258
_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)+(0.0452P)²+0.6747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                3936
_reflns_number_total             4247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00064a2.cif
_cod_data_source_block           lj-4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7031238
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
Zn1 Zn 0.63547(2) 0.20816(2) 0.212534(17) 0.02111(9) Uani 1 1 d .
N1 N 0.73992(19) 0.30846(16) 0.38209(13) 0.0235(3) Uani 1 1 d .
O1 O 0.6207(2) 0.30047(16) 0.11849(13) 0.0386(4) Uani 1 1 d .
C1 C 0.7045(2) 0.4049(2) 0.44100(17) 0.0273(4) Uani 1 1 d .
H1A H 0.6286 0.4223 0.4039 0.033 Uiso 1 1 calc R
O1W O 0.9495(4) 0.5040(3) 0.8956(2) 0.0998(9) Uani 1 1 d .
H1WA H 0.9996 0.4740 0.8534 0.120 Uiso 1 1 d R
H1WB H 0.9689 0.5716 0.8800 0.120 Uiso 1 1 d R
O2 O 0.4869(2) 0.37892(18) 0.22476(14) 0.0447(4) Uani 1 1 d .
C2 C 0.7763(3) 0.4787(2) 0.55394(18) 0.0312(5) Uani 1 1 d .
H2A H 0.7508 0.5459 0.5925 0.037 Uiso 1 1 calc R
N2 N 0.58729(19) -0.05198(16) 0.81365(13) 0.0223(3) Uani 1 1 d .
O3 O 0.73527(17) 0.09465(14) 0.15064(12) 0.0300(3) Uani 1 1 d .
N3 N 1.1191(2) 0.25980(17) 0.56261(14) 0.0270(4) Uani 1 1 d .
H3B H 1.0871 0.2230 0.4906 0.032 Uiso 1 1 calc R
C3 C 0.8874(3) 0.4515(2) 0.60951(17) 0.0287(4) Uani 1 1 d .
H3A H 0.9363 0.4995 0.6863 0.034 Uiso 1 1 calc R
C4 C 0.9255(2) 0.35247(19) 0.55026(16) 0.0231(4) Uani 1 1 d .
O4 O 0.9598(2) 0.27997(16) 0.19348(16) 0.0506(5) Uani 1 1 d .
N4 N 1.0744(2) 0.12753(17) 0.71351(14) 0.0288(4) Uani 1 1 d .
H4A H 1.0809 0.2045 0.7511 0.035 Uiso 1 1 calc R
O5 O 1.0781(2) 0.37360(16) 0.71946(12) 0.0380(4) Uani 1 1 d .
C5 C 0.8503(2) 0.28361(19) 0.43593(16) 0.0240(4) Uani 1 1 d .
H5A H 0.8767 0.2182 0.3951 0.029 Uiso 1 1 calc R
O6 O 0.94495(17) -0.09416(14) 0.66993(12) 0.0314(3) Uani 1 1 d .
C6 C 1.0474(2) 0.32833(19) 0.61684(16) 0.0261(4) Uani 1 1 d .
C7 C 1.2518(2) 0.2457(2) 0.62328(16) 0.0255(4) Uani 1 1 d .
H7A H 1.3096 0.3245 0.6945 0.031 Uiso 1 1 calc R
C8 C 1.3714(3) 0.2419(3) 0.5556(2) 0.0378(5) Uani 1 1 d .
H8A H 1.4171 0.3249 0.5459 0.045 Uiso 1 1 calc R
H8B H 1.3136 0.1693 0.4819 0.045 Uiso 1 1 calc R
C9 C 1.5092(3) 0.2224(3) 0.6117(2) 0.0404(5) Uani 1 1 d .
H9A H 1.5764 0.2125 0.5626 0.048 Uiso 1 1 calc R
H9B H 1.5768 0.3009 0.6805 0.048 Uiso 1 1 calc R
C10 C 1.4441(3) 0.1003(3) 0.6379(2) 0.0421(6) Uani 1 1 d .
H10A H 1.5339 0.0930 0.6771 0.050 Uiso 1 1 calc R
H10B H 1.3852 0.0205 0.5687 0.050 Uiso 1 1 calc R
C11 C 1.3311(3) 0.1106(2) 0.71010(19) 0.0346(5) Uani 1 1 d .
H11A H 1.3908 0.1887 0.7803 0.042 Uiso 1 1 calc R
H11B H 1.2903 0.0321 0.7267 0.042 Uiso 1 1 calc R
C12 C 1.1887(2) 0.1213(2) 0.64863(16) 0.0254(4) Uani 1 1 d .
H12A H 1.1308 0.0422 0.5776 0.030 Uiso 1 1 calc R
C13 C 0.9605(2) 0.0199(2) 0.71742(15) 0.0239(4) Uani 1 1 d .
C14 C 0.8448(2) 0.0442(2) 0.78079(16) 0.0236(4) Uani 1 1 d .
C15 C 0.7008(2) -0.06404(19) 0.76414(15) 0.0227(4) Uani 1 1 d .
H15A H 0.6818 -0.1490 0.7165 0.027 Uiso 1 1 calc R
C16 C 0.7604(3) 0.1817(2) 0.90873(19) 0.0353(5) Uani 1 1 d .
H16A H 0.7792 0.2649 0.9598 0.042 Uiso 1 1 calc R
C17 C 0.6189(2) 0.0708(2) 0.88585(16) 0.0271(4) Uani 1 1 d .
H17A H 0.5419 0.0803 0.9213 0.033 Uiso 1 1 calc R
C18 C 0.8746(3) 0.1697(2) 0.85578(18) 0.0325(5) Uani 1 1 d .
H18A H 0.9707 0.2447 0.8700 0.039 Uiso 1 1 calc R
C19 C 0.5438(3) 0.3698(2) 0.14537(18) 0.0309(5) Uani 1 1 d .
C20 C 0.5223(3) 0.4382(2) 0.07060(17) 0.0289(4) Uani 1 1 d .
C21 C 0.6222(3) 0.4617(2) 0.0031(2) 0.0376(5) Uani 1 1 d .
H21A H 0.7052 0.4364 0.0051 0.045 Uiso 1 1 calc R
C22 C 0.6002(3) 0.5224(2) -0.0672(2) 0.0361(5) Uani 1 1 d .
H22A H 0.6677 0.5368 -0.1123 0.043 Uiso 1 1 calc R
C23 C 0.8789(2) 0.1582(2) 0.14537(16) 0.0259(4) Uani 1 1 d .
C24 C 0.9418(2) 0.07486(19) 0.07177(15) 0.0216(4) Uani 1 1 d .
C25 C 0.8470(2) -0.06228(19) 0.01123(16) 0.0244(4) Uani 1 1 d .
H25A H 0.7444 -0.1042 0.0189 0.029 Uiso 1 1 calc R
C26 C 0.9043(2) -0.13614(19) -0.05994(16) 0.0258(4) Uani 1 1 d .
H26A H 0.8399 -0.2277 -0.1005 0.031 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
O1 Zn1 O3 107.92(6) . .
O1 Zn1 N1 121.68(7) . .
O3 Zn1 N1 109.61(6) . .
O1 Zn1 N2 112.26(7) . 2_656
O3 Zn1 N2 95.47(6) . 2_656
N1 Zn1 N2 106.74(6) . 2_656
C1 N1 C5 118.77(17) . .
C1 N1 Zn1 120.14(13) . .
C5 N1 Zn1 121.02(13) . .
C19 O1 Zn1 113.65(14) . .
N1 C1 C2 122.37(18) . .
C1 C2 C3 118.81(19) . .
C15 N2 C17 118.01(17) . .
C15 N2 Zn1 125.16(13) . 2_656
C17 N2 Zn1 116.83(13) . 2_656
C23 O3 Zn1 114.32(12) . .
C6 N3 C7 121.53(16) . .
C4 C3 C2 119.67(19) . .
C3 C4 C5 118.29(18) . .
C3 C4 C6 116.55(17) . .
C5 C4 C6 125.16(17) . .
C13 N4 C12 123.33(17) . .
N1 C5 C4 122.07(17) . .
O5 C6 N3 122.31(18) . .
O5 C6 C4 118.67(18) . .
N3 C6 C4 119.02(17) . .
N3 C7 C8 109.55(16) . .
N3 C7 C12 112.22(16) . .
C8 C7 C12 110.33(17) . .
C7 C8 C9 112.36(18) . .
C10 C9 C8 111.33(19) . .
C9 C10 C11 110.2(2) . .
C10 C11 C12 109.97(17) . .
N4 C12 C11 111.92(16) . .
N4 C12 C7 109.21(16) . .
C11 C12 C7 110.08(16) . .
O6 C13 N4 123.35(18) . .
O6 C13 C14 120.72(17) . .
N4 C13 C14 115.89(17) . .
C15 C14 C18 117.88(18) . .
C15 C14 C13 118.55(17) . .
C18 C14 C13 123.56(18) . .
N2 C15 C14 122.96(18) . .
C17 C16 C18 119.6(2) . .
N2 C17 C16 122.25(18) . .
C16 C18 C14 119.2(2) . .
O2 C19 O1 123.61(19) . .
O2 C19 C20 120.96(19) . .
O1 C19 C20 115.41(19) . .
C21 C20 C22 118.80(19) . 2_665
C21 C20 C19 121.04(19) . .
C22 C20 C19 120.1(2) 2_665 .
C22 C21 C20 120.9(2) . .
C21 C22 C20 120.3(2) . 2_665
O4 C23 O3 123.41(18) . .
O4 C23 C24 120.72(18) . .
O3 C23 C24 115.82(17) . .
C25 C24 C26 119.18(17) . 2_755
C25 C24 C23 121.22(17) . .
C26 C24 C23 119.55(17) 2_755 .
C26 C25 C24 120.29(18) . .
C25 C26 C24 120.53(18) . 2_755
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9240(14) .
Zn1 O3 1.9465(13) .
Zn1 N1 2.0461(16) .
Zn1 N2 2.0755(16) 2_656
N1 C1 1.343(3) .
N1 C5 1.348(2) .
O1 C19 1.281(3) .
C1 C2 1.371(3) .
O2 C19 1.230(3) .
C2 C3 1.384(3) .
N2 C15 1.344(2) .
N2 C17 1.347(3) .
N2 Zn1 2.0756(16) 2_656
O3 C23 1.284(2) .
N3 C6 1.336(3) .
N3 C7 1.473(2) .
C3 C4 1.383(3) .
C4 C5 1.386(3) .
C4 C6 1.511(3) .
O4 C23 1.226(3) .
N4 C13 1.333(3) .
N4 C12 1.462(2) .
O5 C6 1.231(2) .
O6 C13 1.233(2) .
C7 C8 1.523(3) .
C7 C12 1.530(3) .
C8 C9 1.526(3) .
C9 C10 1.514(3) .
C10 C11 1.524(3) .
C11 C12 1.529(3) .
C13 C14 1.506(3) .
C14 C15 1.384(3) .
C14 C18 1.389(3) .
C16 C17 1.367(3) .
C16 C18 1.376(3) .
C19 C20 1.503(3) .
C20 C21 1.386(3) .
C20 C22 1.388(3) 2_665
C21 C22 1.382(3) .
C22 C20 1.388(3) 2_665
C23 C24 1.496(3) .
C24 C25 1.391(3) .
C24 C26 1.393(3) 2_755
C25 C26 1.377(3) .
C26 C24 1.393(3) 2_755
