#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:56:22 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180019 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/13/7031371.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_7031371
loop_
_publ_author_name
'Paul, Mithun'
'Dastidar, Parthasarathi'
_publ_section_title
;
 Coordination polymers derived from pyridyl carboxylate ligands having an
 amide backbone: an attempt towards the selective separation of Cu II
 cation following in situ crystallization under competitive conditions
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              7815
_journal_paper_doi               10.1039/c4ce00733f
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C27 H26 N4 O9 Zn'
_chemical_formula_sum            'C27 H26 N4 O9 Zn'
_chemical_formula_weight         615.89
_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                106.997(2)
_cell_angle_beta                 96.481(2)
_cell_angle_gamma                106.063(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6479(4)
_cell_length_b                   11.0165(5)
_cell_length_c                   12.9533(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1364.97(10)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 3.1'
_computing_publication_material  SHELXTL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.771
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'phi-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  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            48913
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         33.98
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.9100
_exptl_absorpt_correction_T_min  0.4467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             636
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         8582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0359
_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)+(0.0611P)²+0.4927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                7322
_reflns_number_total             8582
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216629
_cod_data_source_file            c4dt01080a2.cif
_cod_data_source_block           cp2d
_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/rss-feeds/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 

 Adding full bibliography for 7031362--7031374.cif.
;
_cod_original_cell_volume        1364.96(10)
_cod_database_code               7031371
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
C1 C 0.63001(15) 0.59399(16) -0.39422(11) 0.0315(3) Uani 1 1 d . . .
H1 H 0.6363 0.5870 -0.4666 0.038 Uiso 1 1 calc R . .
C2 C 0.63390(17) 0.48765(16) -0.36002(12) 0.0348(3) Uani 1 1 d . . .
H2 H 0.6402 0.4099 -0.4090 0.042 Uiso 1 1 calc R . .
C3 C 0.62821(16) 0.49830(15) -0.25128(12) 0.0311(3) Uani 1 1 d . . .
H3 H 0.6312 0.4280 -0.2261 0.037 Uiso 1 1 calc R . .
C4 C 0.61804(13) 0.61567(14) -0.18074(10) 0.0253(2) Uani 1 1 d . . .
C5 C 0.61099(16) 0.71561(15) -0.22336(11) 0.0304(3) Uani 1 1 d . . .
H5 H 0.6012 0.7930 -0.1768 0.036 Uiso 1 1 calc R . .
C6 C 0.61650(14) 0.64568(14) -0.06023(11) 0.0270(2) Uani 1 1 d . . .
C7 C 0.68753(14) 0.58657(14) 0.10255(11) 0.0270(2) Uani 1 1 d . . .
C8 C 0.65127(14) 0.67791(14) 0.18255(11) 0.0274(3) Uani 1 1 d . . .
H8 H 0.6052 0.7307 0.1623 0.033 Uiso 1 1 calc R . .
C9 C 0.68416(15) 0.69027(14) 0.29354(11) 0.0279(3) Uani 1 1 d . A .
C10 C 0.75090(19) 0.61102(19) 0.32402(13) 0.0396(4) Uani 1 1 d . . .
H10 H 0.7742 0.6207 0.3981 0.048 Uiso 1 1 calc R . .
C11 C 0.7830(2) 0.5167(2) 0.24337(15) 0.0501(5) Uani 1 1 d . . .
H11 H 0.8254 0.4612 0.2634 0.060 Uiso 1 1 calc R . .
C12 C 0.7523(2) 0.50499(19) 0.13379(13) 0.0422(4) Uani 1 1 d . . .
H12 H 0.7749 0.4422 0.0804 0.051 Uiso 1 1 calc R . .
C14 C 0.92491(17) 0.98609(18) -0.33238(14) 0.0386(3) Uani 1 1 d . . .
H14 H 0.9123 0.9497 -0.4087 0.046 Uiso 1 1 calc R . .
C15 C 1.05336(17) 1.04557(19) -0.27036(15) 0.0443(4) Uani 1 1 d . . .
H15 H 1.1261 1.0484 -0.3042 0.053 Uiso 1 1 calc R . .
C16 C 1.07246(15) 1.10087(17) -0.15726(14) 0.0372(3) Uani 1 1 d . . .
H16 H 1.1584 1.1409 -0.1137 0.045 Uiso 1 1 calc R . .
C17 C 0.96211(14) 1.09616(14) -0.10908(12) 0.0287(3) Uani 1 1 d . . .
C18 C 0.83661(14) 1.03241(16) -0.17734(12) 0.0311(3) Uani 1 1 d . . .
H18 H 0.7622 1.0268 -0.1454 0.037 Uiso 1 1 calc R . .
C19 C 0.98686(14) 1.15367(16) 0.01434(12) 0.0322(3) Uani 1 1 d . . .
C20 C 0.87520(14) 1.19916(16) 0.17198(12) 0.0311(3) Uani 1 1 d . . .
C21 C 0.98721(16) 1.27736(18) 0.25592(14) 0.0396(3) Uani 1 1 d . . .
H20 H 1.0704 1.3077 0.2392 0.047 Uiso 1 1 calc R . .
C22 C 0.97309(18) 1.3095(2) 0.36494(15) 0.0474(4) Uani 1 1 d . . .
H21 H 1.0478 1.3613 0.4213 0.057 Uiso 1 1 calc R . .
C23 C 0.85034(18) 1.2661(2) 0.39139(13) 0.0429(4) Uani 1 1 d . . .
H22 H 0.8427 1.2886 0.4649 0.052 Uiso 1 1 calc R . .
C24 C 0.73803(15) 1.18844(16) 0.30749(12) 0.0321(3) Uani 1 1 d . . .
C25 C 0.75084(14) 1.15513(16) 0.19820(12) 0.0313(3) Uani 1 1 d . . .
H23 H 0.6760 1.1031 0.1421 0.038 Uiso 1 1 calc R . .
C26 C 0.60242(16) 1.14642(16) 0.33352(13) 0.0324(3) Uani 1 1 d . . .
C13 C 0.64391(17) 0.78922(16) 0.37900(12) 0.0336(3) Uani 1 1 d . . .
C27 C 0.8804(4) 0.3672(4) 0.8202(4) 0.1108(14) Uani 1 1 d . . .
H27A H 0.9260 0.4587 0.8278 0.166 Uiso 1 1 calc R . .
H27B H 0.8404 0.3165 0.7439 0.166 Uiso 1 1 calc R . .
H27C H 0.9432 0.3294 0.8465 0.166 Uiso 1 1 calc R . .
N1 N 0.61749(13) 0.70726(13) -0.32793(10) 0.0309(2) Uani 1 1 d . . .
N2 N 0.66520(14) 0.57105(13) -0.01101(9) 0.0294(2) Uani 1 1 d . . .
N3 N 0.81705(12) 0.97860(13) -0.28685(10) 0.0309(2) Uani 1 1 d . . .
N4 N 0.87872(12) 1.16203(15) 0.05863(10) 0.0351(3) Uani 1 1 d . . .
H4 H 0.8049 1.1428 0.0131 0.042 Uiso 1 1 calc R . .
O1 O 0.57653(14) 0.73603(14) -0.01152(9) 0.0423(3) Uani 1 1 d . . .
O4 O 1.09856(12) 1.18648(18) 0.06909(11) 0.0551(4) Uani 1 1 d . . .
O5 O 0.59079(13) 1.18987(13) 0.43258(10) 0.0399(3) Uani 1 1 d . . .
O6 O 0.50235(11) 1.07438(12) 0.25807(9) 0.0349(2) Uani 1 1 d . . .
O2 O 0.67648(14) 0.79387(13) 0.47760(9) 0.0412(3) Uani 1 1 d . . .
O3A O 0.6090(3) 0.8760(2) 0.3556(2) 0.0377(5) Uiso 0.53 1 d P A 1
O3B O 0.5546(3) 0.8356(3) 0.3435(2) 0.0370(5) Uiso 0.47 1 d P A 2
O7 O 0.63046(15) 1.07117(15) -0.39961(13) 0.0479(3) Uani 1 1 d . . .
H7A H 0.5629 1.0878 -0.3847 0.072 Uiso 1 1 calc R . .
H7B H 0.629(4) 1.073(4) -0.458(3) 0.098(12) Uiso 1 1 d . . .
O8 O 0.61175(16) 0.1432(2) 0.93236(15) 0.0662(5) Uani 1 1 d . . .
H8A H 0.559(4) 0.171(4) 0.970(3) 0.098(11) Uiso 1 1 d . . .
H8B H 0.562(3) 0.075(3) 0.877(3) 0.075(9) Uiso 1 1 d . . .
O9 O 0.7816(3) 0.3631(2) 0.88184(17) 0.0775(6) Uani 1 1 d . . .
Zn1 Zn 0.623201(17) 0.880574(17) -0.385992(12) 0.03008(6) Uani 1 1 d . . .
H9 H 0.725(4) 0.271(4) 0.866(3) 0.124(15) Uiso 1 1 d . . .
H2A H 0.691(2) 0.516(2) -0.0489(18) 0.041(5) Uiso 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
N1 C1 C2 123.08(13) . .
C1 C2 C3 118.99(14) . .
C2 C3 C4 118.85(14) . .
C5 C4 C3 118.03(12) . .
C5 C4 C6 116.34(12) . .
C3 C4 C6 125.62(13) . .
N1 C5 C4 123.79(13) . .
O1 C6 N2 123.73(12) . .
O1 C6 C4 120.25(13) . .
N2 C6 C4 115.98(12) . .
C8 C7 C12 119.36(13) . .
C8 C7 N2 124.32(13) . .
C12 C7 N2 116.31(12) . .
C7 C8 C9 119.83(13) . .
C10 C9 C8 120.39(13) . .
C10 C9 C13 120.42(12) . .
C8 C9 C13 119.18(13) . .
C9 C10 C11 119.57(14) . .
C12 C11 C10 120.35(16) . .
C11 C12 C7 120.44(15) . .
N3 C14 C15 122.48(15) . .
C14 C15 C16 118.96(14) . .
C15 C16 C17 119.30(15) . .
C18 C17 C16 117.95(14) . .
C18 C17 C19 124.22(12) . .
C16 C17 C19 117.72(13) . .
N3 C18 C17 123.19(13) . .
O4 C19 N4 123.55(15) . .
O4 C19 C17 119.88(14) . .
N4 C19 C17 116.54(12) . .
C21 C20 C25 119.85(14) . .
C21 C20 N4 123.51(13) . .
C25 C20 N4 116.63(13) . .
C22 C21 C20 119.11(15) . .
C23 C22 C21 121.30(16) . .
C22 C23 C24 119.67(15) . .
C25 C24 C23 119.63(14) . .
C25 C24 C26 119.54(14) . .
C23 C24 C26 120.76(14) . .
C24 C25 C20 120.44(13) . .
O6 C26 O5 120.92(14) . .
O6 C26 C24 120.48(13) . .
O5 C26 C24 118.54(15) . .
O6 C26 Zn1 63.65(8) . 2_675
O5 C26 Zn1 57.76(8) . 2_675
C24 C26 Zn1 169.71(11) . 2_675
O3A C13 O2 122.96(17) . .
O3A C13 O3B 27.14(13) . .
O2 C13 O3B 125.49(17) . .
O3A C13 C9 119.83(16) . .
O2 C13 C9 115.42(14) . .
O3B C13 C9 116.85(17) . .
C5 N1 C1 117.22(13) . .
C5 N1 Zn1 121.41(10) . .
C1 N1 Zn1 121.21(9) . .
C6 N2 C7 127.77(12) . .
C18 N3 C14 118.10(13) . .
C18 N3 Zn1 121.31(10) . .
C14 N3 Zn1 120.58(11) . .
C19 N4 C20 126.50(13) . .
C26 O5 Zn1 92.29(10) . 2_675
C26 O6 Zn1 86.81(9) . 2_675
C13 O2 Zn1 131.42(11) . 1_556
O2 Zn1 N3 97.02(5) 1_554 .
O2 Zn1 O7 102.27(6) 1_554 .
N3 Zn1 O7 86.49(5) . .
O2 Zn1 O5 102.99(5) 1_554 2_675
N3 Zn1 O5 159.93(5) . 2_675
O7 Zn1 O5 90.85(5) . 2_675
O2 Zn1 N1 91.20(5) 1_554 .
N3 Zn1 N1 87.56(5) . .
O7 Zn1 N1 165.84(6) . .
O5 Zn1 N1 90.33(5) 2_675 .
O2 Zn1 O6 161.15(5) 1_554 2_675
N3 Zn1 O6 100.61(4) . 2_675
O7 Zn1 O6 85.52(5) . 2_675
O5 Zn1 O6 59.33(4) 2_675 2_675
N1 Zn1 O6 82.96(4) . 2_675
O2 Zn1 C26 132.16(5) 1_554 2_675
N3 Zn1 C26 130.07(5) . 2_675
O7 Zn1 C26 90.15(5) . 2_675
O5 Zn1 C26 29.94(5) 2_675 2_675
N1 Zn1 C26 83.88(5) . 2_675
O6 Zn1 C26 29.54(5) 2_675 2_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.343(2) .
C1 C2 1.377(2) .
C2 C3 1.3884(19) .
C3 C4 1.3883(19) .
C4 C5 1.3835(19) .
C4 C6 1.5011(17) .
C5 N1 1.3417(17) .
C6 O1 1.2238(17) .
C6 N2 1.3488(19) .
C7 C8 1.3896(18) .
C7 C12 1.392(2) .
C7 N2 1.4147(16) .
C8 C9 1.3977(18) .
C9 C10 1.380(2) .
C9 C13 1.503(2) .
C10 C11 1.389(2) .
C11 C12 1.380(2) .
C14 N3 1.3426(19) .
C14 C15 1.376(2) .
C15 C16 1.379(2) .
C16 C17 1.3868(19) .
C17 C18 1.383(2) .
C17 C19 1.499(2) .
C18 N3 1.3344(18) .
C19 O4 1.2125(19) .
C19 N4 1.3566(19) .
C20 C21 1.392(2) .
C20 C25 1.3952(19) .
C20 N4 1.4121(18) .
C21 C22 1.388(2) .
C22 C23 1.380(3) .
C23 C24 1.393(2) .
C24 C25 1.3874(19) .
C24 C26 1.498(2) .
C26 O6 1.251(2) .
C26 O5 1.2652(18) .
C26 Zn1 2.5324(15) 2_675
C13 O3A 1.219(3) .
C13 O2 1.2673(17) .
C13 O3B 1.297(3) .
C27 O9 1.390(4) .
N1 Zn1 2.2361(13) .
N3 Zn1 2.1055(13) .
O5 Zn1 2.1437(13) 2_675
O6 Zn1 2.2728(11) 2_675
O2 Zn1 1.9737(11) 1_556
O7 Zn1 2.1390(14) .
Zn1 O2 1.9738(11) 1_554
Zn1 O5 2.1438(13) 2_675
Zn1 O6 2.2728(11) 2_675
Zn1 C26 2.5324(15) 2_675
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
N2 H2A O9 0.79(2) 2.19(2) 2.968(2) 167(2) 1_554
O9 H9 O8 0.98(4) 2.04(4) 2.887(3) 144(3) 1
O8 H8B O6 0.86(3) 1.91(3) 2.750(2) 164(3) 2_666
O8 H8A O1 0.84(4) 2.03(4) 2.8253(19) 158(3) 2_666
O7 H7B O3A 0.76(4) 2.67(4) 3.210(3) 130(3) 1_554
O7 H7B O5 0.76(4) 2.25(4) 2.8937(18) 143(4) 1_554
O7 H7A O3A 0.82 2.03 2.849(3) 177.2 2_675
O7 H7A O3B 0.82 1.74 2.544(3) 165.7 2_675
N4 H4 O8 0.86 2.20 3.037(2) 163.8 1_564
