#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:41:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180444 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/13/7211399.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_7211399
loop_
_publ_author_name
'Wang, Xiuli'
'Luan, Jian'
'Lin, Hongyan'
'Xu, Chuang'
'Liu, Guocheng'
'Zhang, Juwen'
'Tian, Aixiang'
_publ_section_title
;
 The design and construction of a series of metal--organic coordination
 polymers based on two isomeric semi-rigid bis-pyridyl-bis-amide ligands
 and three aromatic polycarboxylates
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              9995
_journal_paper_doi               10.1039/c3ce41498a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C26 H26 N4 O7 Zn'
_chemical_formula_weight         571.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.9560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7361(6)
_cell_length_b                   18.0736(12)
_cell_length_c                   16.1041(10)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.73
_cell_volume                     2724.6(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13743
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0295
_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)+(0.0341P)²+1.1805P]where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                4083
_reflns_number_total             4803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41498a.txt
_cod_data_source_block           lj-6
_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      'P 21/n'
_cod_database_code               7211399
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Zn1 Zn 0.43260(2) 0.036840(13) 0.229383(15) 0.02575(8) Uani 1 1 d .
O1 O 0.28875(14) -0.02051(8) 0.26507(10) 0.0338(3) Uani 1 1 d .
N1 N 0.38072(19) -0.01725(10) 0.09973(11) 0.0326(4) Uani 1 1 d .
C1 C 0.2501(2) -0.01209(14) 0.04626(15) 0.0448(6) Uani 1 1 d .
H1A H 0.1859 0.0201 0.0607 0.054 Uiso 1 1 calc R
O1W O 0.39683(16) 0.13671(8) 0.16781(10) 0.0422(4) Uani 1 1 d .
H1WA H 0.4574 0.1595 0.1481 0.051 Uiso 1 1 d R
H1WB H 0.3193 0.1576 0.1406 0.051 Uiso 1 1 d R
O2 O -0.36165(14) 0.01612(8) 0.24562(9) 0.0305(3) Uani 1 1 d .
N2 N 0.01475(19) -0.39936(10) 0.14736(12) 0.0366(4) Uani 1 1 d .
C2 C 0.2041(2) -0.05190(14) -0.02967(15) 0.0429(6) Uani 1 1 d .
H2A H 0.1113 -0.0465 -0.0647 0.051 Uiso 1 1 calc R
O3 O 0.10987(16) 0.05072(8) 0.19159(10) 0.0377(4) Uani 1 1 d .
N3 N 0.11950(17) -0.15782(9) -0.16905(10) 0.0282(4) Uani 1 1 d .
H3A H 0.0610 -0.1307 -0.1510 0.034 Uiso 1 1 calc R
C3 C 0.2980(2) -0.09987(11) -0.05293(12) 0.0266(4) Uani 1 1 d .
N4 N -0.04808(18) -0.28510(9) -0.15076(11) 0.0300(4) Uani 1 1 d .
H4B H -0.0009 -0.3257 -0.1482 0.036 Uiso 1 1 calc R
O4 O -0.40502(16) -0.08004(9) 0.31981(11) 0.0446(4) Uani 1 1 d .
C4 C 0.4362(2) -0.10202(11) 0.00023(13) 0.0296(5) Uani 1 1 d .
H4A H 0.5044 -0.1314 -0.0145 0.036 Uiso 1 1 calc R
O5 O 0.35039(15) -0.18860(8) -0.14980(10) 0.0381(4) Uani 1 1 d .
C5 C 0.4728(2) -0.06083(12) 0.07478(13) 0.0312(5) Uani 1 1 d .
H5A H 0.5663 -0.0634 0.1096 0.037 Uiso 1 1 calc R
O6 O -0.15607(19) -0.20760(9) -0.07875(10) 0.0505(5) Uani 1 1 d .
C6 C 0.2578(2) -0.15161(11) -0.12927(13) 0.0264(4) Uani 1 1 d .
C7 C 0.0602(2) -0.20770(11) -0.24154(12) 0.0283(4) Uani 1 1 d .
H7A H 0.1291 -0.2475 -0.2404 0.034 Uiso 1 1 calc R
C8 C 0.0331(3) -0.16680(13) -0.32726(14) 0.0425(6) Uani 1 1 d .
H8A H -0.0272 -0.1242 -0.3267 0.051 Uiso 1 1 calc R
H8B H 0.1232 -0.1491 -0.3344 0.051 Uiso 1 1 calc R
C9 C -0.0387(3) -0.21657(15) -0.40293(15) 0.0524(7) Uani 1 1 d .
H9A H -0.0584 -0.1885 -0.4562 0.063 Uiso 1 1 calc R
H9B H 0.0249 -0.2569 -0.4068 0.063 Uiso 1 1 calc R
C10 C -0.1769(3) -0.24747(14) -0.39142(15) 0.0475(6) Uani 1 1 d .
H10A H -0.2428 -0.2072 -0.3918 0.057 Uiso 1 1 calc R
H10B H -0.2201 -0.2800 -0.4394 0.057 Uiso 1 1 calc R
C11 C -0.1514(3) -0.28986(12) -0.30774(14) 0.0394(5) Uani 1 1 d .
H11A H -0.0926 -0.3328 -0.3097 0.047 Uiso 1 1 calc R
H11B H -0.2421 -0.3071 -0.3011 0.047 Uiso 1 1 calc R
C12 C -0.0777(2) -0.24191(11) -0.23036(13) 0.0265(4) Uani 1 1 d .
H12A H -0.1427 -0.2016 -0.2261 0.032 Uiso 1 1 calc R
C13 C -0.0899(2) -0.26520(11) -0.08222(13) 0.0301(5) Uani 1 1 d .
C14 C -0.0524(2) -0.31541(12) -0.00431(13) 0.0306(5) Uani 1 1 d .
C15 C 0.0215(3) -0.38101(12) 0.00143(14) 0.0383(5) Uani 1 1 d .
H15A H 0.0500 -0.3986 -0.0456 0.046 Uiso 1 1 calc R
C16 C 0.0531(3) -0.42061(12) 0.07812(14) 0.0385(5) Uani 1 1 d .
H16A H 0.1039 -0.4646 0.0812 0.046 Uiso 1 1 calc R
C17 C -0.0588(3) -0.33642(16) 0.14079(17) 0.0596(8) Uani 1 1 d .
H17A H -0.0878 -0.3206 0.1883 0.072 Uiso 1 1 calc R
C18 C -0.0940(3) -0.29352(16) 0.06712(16) 0.0568(8) Uani 1 1 d .
H18A H -0.1457 -0.2500 0.0656 0.068 Uiso 1 1 calc R
C19 C 0.1578(2) -0.00104(11) 0.24181(13) 0.0263(4) Uani 1 1 d .
C20 C 0.0606(2) -0.04612(11) 0.28030(13) 0.0278(4) Uani 1 1 d .
C21 C 0.1123(2) -0.10717(13) 0.33130(17) 0.0457(6) Uani 1 1 d .
H21A H 0.2078 -0.1205 0.3418 0.055 Uiso 1 1 calc R
C22 C 0.0227(3) -0.14856(15) 0.3668(2) 0.0586(8) Uani 1 1 d .
H22A H 0.0577 -0.1903 0.3997 0.070 Uiso 1 1 calc R
C23 C -0.1180(2) -0.12813(13) 0.35362(17) 0.0455(6) Uani 1 1 d .
H23A H -0.1777 -0.1558 0.3779 0.055 Uiso 1 1 calc R
C24 C -0.1708(2) -0.06607(11) 0.30392(13) 0.0266(4) Uani 1 1 d .
C25 C -0.0815(2) -0.02628(10) 0.26662(13) 0.0249(4) Uani 1 1 d .
H25A H -0.1174 0.0143 0.2319 0.030 Uiso 1 1 calc R
C26 C -0.3233(2) -0.04246(11) 0.28991(13) 0.0263(4) 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
O1 Zn1 O2 129.90(6) . 1_655
O1 Zn1 O1W 124.88(6) . .
O2 Zn1 O1W 105.19(6) 1_655 .
O1 Zn1 N2 91.18(6) . 2
O2 Zn1 N2 90.20(6) 1_655 2
O1W Zn1 N2 86.67(7) . 2
O1 Zn1 N1 92.67(6) . .
O2 Zn1 N1 90.08(6) 1_655 .
O1W Zn1 N1 88.19(6) . .
N2 Zn1 N1 174.74(7) 2 .
C19 O1 Zn1 120.48(13) . .
C1 N1 C5 116.64(18) . .
C1 N1 Zn1 120.35(14) . .
C5 N1 Zn1 122.77(14) . .
N1 C1 C2 123.8(2) . .
C26 O2 Zn1 111.14(12) . 1_455
C16 N2 C17 116.71(19) . .
C16 N2 Zn1 123.34(15) . 2_545
C17 N2 Zn1 119.94(15) . 2_545
C1 C2 C3 119.2(2) . .
C6 N3 C7 124.27(16) . .
C4 C3 C2 116.90(19) . .
C4 C3 C6 118.54(18) . .
C2 C3 C6 124.49(18) . .
C13 N4 C12 123.62(17) . .
C5 C4 C3 120.04(19) . .
N1 C5 C4 123.24(19) . .
O5 C6 N3 122.81(18) . .
O5 C6 C3 120.51(18) . .
N3 C6 C3 116.58(17) . .
N3 C7 C8 110.87(16) . .
N3 C7 C12 108.75(15) . .
C8 C7 C12 111.30(17) . .
C9 C8 C7 111.46(18) . .
C10 C9 C8 110.4(2) . .
C11 C10 C9 111.3(2) . .
C10 C11 C12 111.45(18) . .
N4 C12 C11 110.38(16) . .
N4 C12 C7 110.55(16) . .
C11 C12 C7 111.35(17) . .
O6 C13 N4 123.37(19) . .
O6 C13 C14 118.66(19) . .
N4 C13 C14 117.97(18) . .
C15 C14 C18 117.4(2) . .
C15 C14 C13 125.17(19) . .
C18 C14 C13 117.48(19) . .
C14 C15 C16 119.2(2) . .
N2 C16 C15 123.7(2) . .
N2 C17 C18 123.3(2) . .
C14 C18 C17 119.7(2) . .
O3 C19 O1 124.48(18) . .
O3 C19 C20 120.65(17) . .
O1 C19 C20 114.87(18) . .
C21 C20 C25 118.96(18) . .
C21 C20 C19 120.55(18) . .
C25 C20 C19 120.48(18) . .
C20 C21 C22 120.5(2) . .
C23 C22 C21 120.2(2) . .
C22 C23 C24 119.9(2) . .
C25 C24 C23 119.43(18) . .
C25 C24 C26 119.98(18) . .
C23 C24 C26 120.59(18) . .
C24 C25 C20 120.93(18) . .
O4 C26 O2 123.54(18) . .
O4 C26 C24 119.98(18) . .
O2 C26 C24 116.47(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9515(14) .
Zn1 O2 1.9833(13) 1_655
Zn1 O1W 2.0428(15) .
Zn1 N2 2.2301(18) 2
Zn1 N1 2.2340(17) .
O1 C19 1.275(2) .
N1 C1 1.329(3) .
N1 C5 1.335(3) .
C1 C2 1.383(3) .
O2 C26 1.274(2) .
O2 Zn1 1.9833(13) 1_455
N2 C16 1.326(3) .
N2 C17 1.332(3) .
N2 Zn1 2.2300(18) 2_545
C2 C3 1.384(3) .
O3 C19 1.241(2) .
N3 C6 1.327(3) .
N3 C7 1.462(2) .
C3 C4 1.382(3) .
C3 C6 1.508(3) .
N4 C13 1.327(3) .
N4 C12 1.460(2) .
O4 C26 1.240(2) .
C4 C5 1.374(3) .
O5 C6 1.238(2) .
O6 C13 1.234(2) .
C7 C8 1.524(3) .
C7 C12 1.532(3) .
C8 C9 1.521(3) .
C9 C10 1.514(4) .
C10 C11 1.510(3) .
C11 C12 1.526(3) .
C13 C14 1.510(3) .
C14 C15 1.377(3) .
C14 C18 1.379(3) .
C15 C16 1.387(3) .
C17 C18 1.379(3) .
C19 C20 1.506(3) .
C20 C21 1.385(3) .
C20 C25 1.387(3) .
C21 C22 1.386(3) .
C22 C23 1.378(3) .
C23 C24 1.391(3) .
C24 C25 1.386(3) .
C24 C26 1.502(3) .
