#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/66/7216622.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_7216622
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 CuIIcation
 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         'C26 H26 N4 O10 Zn'
_chemical_formula_sum            'C26 H26 N4 O10 Zn'
_chemical_formula_weight         619.88
_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                97.468(2)
_cell_angle_beta                 96.161(2)
_cell_angle_gamma                91.980(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3173(6)
_cell_length_b                   10.4833(6)
_cell_length_c                   14.0375(8)
_cell_measurement_temperature    296(2)
_cell_volume                     1350.01(14)
_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 0.964
_diffrn_measured_fraction_theta_max 0.831
_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  0.0132
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21168
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         32.33
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  0.8597
_exptl_absorpt_correction_T_min  0.6414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.780
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         7990
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0522
_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)+(0.1250P)²+0.8239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1944
_reflns_number_gt                6404
_reflns_number_total             7990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00733f2.cif
_cod_data_source_block           cp1c
_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 7216620--7216632.cif.
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216622
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
C1 C 0.8599(3) 0.7294(2) 0.75673(18) 0.0336(5) Uani 1 1 d .
C2 C 0.8043(3) 0.6433(2) 0.82232(17) 0.0323(5) Uani 1 1 d .
C3 C 0.8810(3) 0.6308(3) 0.9111(2) 0.0403(6) Uani 1 1 d .
H3 H 0.9680 0.6777 0.9310 0.048 Uiso 1 1 calc R
C4 C 0.8275(3) 0.5483(3) 0.9700(2) 0.0423(6) Uani 1 1 d .
H4A H 0.8783 0.5410 1.0296 0.051 Uiso 1 1 calc R
C5 C 0.6985(3) 0.4763(3) 0.94060(18) 0.0355(5) Uani 1 1 d .
C6 C 0.6186(3) 0.4927(3) 0.85374(19) 0.0395(5) Uani 1 1 d .
H6 H 0.5300 0.4480 0.8348 0.047 Uiso 1 1 calc R
C7 C 0.6719(3) 0.5762(3) 0.79571(18) 0.0375(5) Uani 1 1 d .
H7 H 0.6181 0.5875 0.7379 0.045 Uiso 1 1 calc R
C8 C 0.5555(3) 0.2907(3) 0.9806(2) 0.0449(6) Uani 1 1 d .
C9 C 0.5413(3) 0.2073(3) 1.0585(2) 0.0439(6) Uani 1 1 d .
C10 C 0.6538(4) 0.1878(3) 1.1277(3) 0.0538(7) Uani 1 1 d .
H10 H 0.7426 0.2307 1.1271 0.065 Uiso 1 1 calc R
C11 C 0.6406(4) 0.1098(3) 1.1956(3) 0.0535(8) Uani 1 1 d .
H11 H 0.7187 0.0974 1.2400 0.064 Uiso 1 1 calc R
C12 C 0.5136(5) 0.0518(4) 1.1972(3) 0.0653(10) Uani 1 1 d U
H12 H 0.5034 -0.0006 1.2449 0.078 Uiso 1 1 calc R
C13 C 0.4101(4) 0.1419(3) 1.0600(3) 0.0527(7) Uani 1 1 d .
H13 H 0.3331 0.1498 1.0136 0.063 Uiso 1 1 calc R
C14 C 0.9898(3) 0.7368(3) 0.4510(2) 0.0403(6) Uani 1 1 d .
H14 H 0.9202 0.7908 0.4291 0.048 Uiso 1 1 calc R
C15 C 1.0452(3) 0.6488(3) 0.3847(2) 0.0425(6) Uani 1 1 d .
H15 H 1.0133 0.6436 0.3191 0.051 Uiso 1 1 calc R
C16 C 1.1494(3) 0.5676(3) 0.41707(19) 0.0359(5) Uani 1 1 d .
H16 H 1.1889 0.5082 0.3733 0.043 Uiso 1 1 calc R
C17 C 1.1934(2) 0.5763(2) 0.51498(17) 0.0278(4) Uani 1 1 d .
C18 C 1.1329(3) 0.6686(2) 0.57704(19) 0.0339(5) Uani 1 1 d .
H18 H 1.1634 0.6759 0.6429 0.041 Uiso 1 1 calc R
C19 C 1.3057(2) 0.4974(2) 0.56076(17) 0.0290(4) Uani 1 1 d .
C20 C 1.4467(2) 0.3032(2) 0.53437(17) 0.0282(4) Uani 1 1 d .
C21 C 1.4995(3) 0.2215(2) 0.4606(2) 0.0351(5) Uani 1 1 d .
H21 H 1.4655 0.2249 0.3963 0.042 Uiso 1 1 calc R
C22 C 1.6030(3) 0.1354(2) 0.4842(2) 0.0404(6) Uani 1 1 d .
H22 H 1.6381 0.0809 0.4352 0.048 Uiso 1 1 calc R
C23 C 1.6550(3) 0.1293(2) 0.5798(2) 0.0389(6) Uani 1 1 d .
C24 C 1.5989(3) 0.2080(3) 0.6521(2) 0.0434(6) Uani 1 1 d .
H24 H 1.6320 0.2035 0.7164 0.052 Uiso 1 1 calc R
C25 C 1.4939(3) 0.2938(3) 0.6300(2) 0.0400(6) Uani 1 1 d .
H25 H 1.4554 0.3448 0.6794 0.048 Uiso 1 1 calc R
C26 C 1.7700(3) 0.0399(3) 0.6054(3) 0.0556(9) Uani 1 1 d .
N1 N 0.6552(3) 0.3903(2) 1.00252(17) 0.0415(5) Uani 1 1 d .
H1 H 0.6967 0.4025 1.0609 0.050 Uiso 1 1 calc R
N2 N 0.3945(4) 0.0641(4) 1.1319(3) 0.0757(10) Uani 1 1 d U
N3 N 1.0332(2) 0.7472(2) 0.54658(17) 0.0364(5) Uani 1 1 d .
N4 N 1.3426(2) 0.3906(2) 0.50594(14) 0.0307(4) Uani 1 1 d .
H4 H 1.2987 0.3739 0.4483 0.037 Uiso 1 1 calc R
O1 O 0.4809(3) 0.2666(3) 0.9026(2) 0.0668(7) Uani 1 1 d .
O2 O 0.7918(2) 0.7329(2) 0.67481(14) 0.0416(4) Uani 1 1 d .
O3 O 0.9740(2) 0.7992(2) 0.78212(15) 0.0460(5) Uani 1 1 d .
O4 O 1.3590(2) 0.5324(2) 0.64457(14) 0.0428(5) Uani 1 1 d .
O5 O 1.8143(3) 0.0351(3) 0.6927(3) 0.0754(9) Uani 1 1 d .
O6 O 1.8217(3) -0.0302(2) 0.5380(3) 0.0728(9) Uani 1 1 d .
O7 O 1.1438(3) 0.9859(2) 0.6840(2) 0.0585(6) Uani 1 1 d .
O8 O 0.2124(3) 0.5139(3) 0.80587(18) 0.0664(7) Uani 1 1 d .
O9 O 0.2018(4) 0.2383(4) 0.7986(3) 0.0893(10) Uani 1 1 d .
O10 O 0.9346(7) 0.1956(7) 0.8680(5) 0.176(3) Uani 1 1 d .
Zn1 Zn 0.95199(3) 0.88117(3) 0.64842(2) 0.03939(13) 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
O2 C1 O3 119.5(2) . .
O2 C1 C2 119.5(2) . .
O3 C1 C2 121.0(2) . .
C7 C2 C3 119.1(2) . .
C7 C2 C1 119.6(2) . .
C3 C2 C1 121.3(2) . .
C4 C3 C2 119.9(2) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.6(2) . .
C3 C4 H4A 119.7 . .
C5 C4 H4A 119.7 . .
C4 C5 C6 119.5(2) . .
C4 C5 N1 117.0(2) . .
C6 C5 N1 123.4(2) . .
C7 C6 C5 119.5(2) . .
C7 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C6 C7 C2 121.1(2) . .
C6 C7 H7 119.4 . .
C2 C7 H7 119.4 . .
O1 C8 N1 123.7(3) . .
O1 C8 C9 120.4(3) . .
N1 C8 C9 115.9(3) . .
C13 C9 C10 117.6(3) . .
C13 C9 C8 118.5(3) . .
C10 C9 C8 123.9(3) . .
C11 C10 C9 123.3(3) . .
C11 C10 H10 118.4 . .
C9 C10 H10 118.4 . .
C12 C11 C10 117.9(4) . .
C12 C11 H11 121.1 . .
C10 C11 H11 121.1 . .
C11 C12 N2 123.7(3) . .
C11 C12 H12 118.1 . .
N2 C12 H12 118.1 . .
C9 C13 N2 119.4(4) . .
C9 C13 H13 120.3 . .
N2 C13 H13 120.3 . .
N3 C14 C15 122.2(2) . .
N3 C14 H14 118.9 . .
C15 C14 H14 118.9 . .
C14 C15 C16 119.1(2) . .
C14 C15 H15 120.4 . .
C16 C15 H15 120.4 . .
C17 C16 C15 119.2(2) . .
C17 C16 H16 120.4 . .
C15 C16 H16 120.4 . .
C16 C17 C18 118.0(2) . .
C16 C17 C19 125.5(2) . .
C18 C17 C19 116.4(2) . .
N3 C18 C17 123.2(2) . .
N3 C18 H18 118.4 . .
C17 C18 H18 118.4 . .
O4 C19 N4 123.8(2) . .
O4 C19 C17 119.3(2) . .
N4 C19 C17 116.9(2) . .
C25 C20 C21 119.8(2) . .
C25 C20 N4 123.2(2) . .
C21 C20 N4 117.0(2) . .
C22 C21 C20 119.4(2) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
C23 C22 C21 121.0(2) . .
C23 C22 H22 119.5 . .
C21 C22 H22 119.5 . .
C24 C23 C22 119.0(2) . .
C24 C23 C26 119.8(3) . .
C22 C23 C26 121.2(3) . .
C23 C24 C25 120.9(3) . .
C23 C24 H24 119.5 . .
C25 C24 H24 119.5 . .
C20 C25 C24 119.8(2) . .
C20 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
O5 C26 O6 121.0(3) . .
O5 C26 C23 120.1(3) . .
O6 C26 C23 119.0(4) . .
O5 C26 Zn1 60.02(17) . 1_645
O6 C26 Zn1 61.06(17) . 1_645
C23 C26 Zn1 176.9(2) . 1_645
C8 N1 C5 127.5(2) . .
C8 N1 H1 116.3 . .
C5 N1 H1 116.3 . .
C12 N2 C13 118.1(3) . .
C18 N3 C14 118.2(2) . .
C18 N3 Zn1 118.87(18) . .
C14 N3 Zn1 122.89(16) . .
C19 N4 C20 126.2(2) . .
C19 N4 H4 116.9 . .
C20 N4 H4 116.9 . .
C1 O2 Zn1 89.19(17) . .
C1 O3 Zn1 91.61(16) . .
C26 O5 Zn1 89.7(2) . 1_645
C26 O6 Zn1 88.4(2) . 1_645
O7 Zn1 N3 94.22(10) . .
O7 Zn1 O3 92.32(10) . .
N3 Zn1 O3 105.79(9) . .
O7 Zn1 O5 96.56(11) . 1_465
N3 Zn1 O5 153.84(11) . 1_465
O3 Zn1 O5 97.52(11) . 1_465
O7 Zn1 O6 108.39(10) . 1_465
N3 Zn1 O6 93.26(10) . 1_465
O3 Zn1 O6 150.82(10) . 1_465
O5 Zn1 O6 60.72(12) 1_465 1_465
O7 Zn1 O2 151.69(10) . .
N3 Zn1 O2 89.87(8) . .
O3 Zn1 O2 59.71(7) . .
O5 Zn1 O2 91.80(10) 1_465 .
O6 Zn1 O2 99.30(9) 1_465 .
O7 Zn1 C26 105.43(10) . 1_465
N3 Zn1 C26 123.64(12) . 1_465
O3 Zn1 C26 125.00(12) . 1_465
O5 Zn1 C26 30.25(13) 1_465 1_465
O6 Zn1 C26 30.50(13) 1_465 1_465
O2 Zn1 C26 95.36(9) . 1_465
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.258(3) .
C1 O3 1.260(3) .
C1 C2 1.489(3) .
C2 C7 1.389(4) .
C2 C3 1.393(3) .
C3 C4 1.387(4) .
C3 H3 0.9300 .
C4 C5 1.390(4) .
C4 H4A 0.9300 .
C5 C6 1.393(4) .
C5 N1 1.409(3) .
C6 C7 1.385(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O1 1.224(4) .
C8 N1 1.355(4) .
C8 C9 1.499(4) .
C9 C13 1.384(4) .
C9 C10 1.390(5) .
C10 C11 1.346(5) .
C10 H10 0.9300 .
C11 C12 1.315(5) .
C11 H11 0.9300 .
C12 N2 1.382(6) .
C12 H12 0.9300 .
C13 N2 1.393(5) .
C13 H13 0.9300 .
C14 N3 1.349(4) .
C14 C15 1.377(4) .
C14 H14 0.9300 .
C15 C16 1.392(3) .
C15 H15 0.9300 .
C16 C17 1.382(3) .
C16 H16 0.9300 .
C17 C18 1.392(3) .
C17 C19 1.498(3) .
C18 N3 1.336(3) .
C18 H18 0.9300 .
C19 O4 1.231(3) .
C19 N4 1.351(3) .
C20 C25 1.384(3) .
C20 C21 1.398(3) .
C20 N4 1.419(3) .
C21 C22 1.387(3) .
C21 H21 0.9300 .
C22 C23 1.387(4) .
C22 H22 0.9300 .
C23 C24 1.382(4) .
C23 C26 1.493(3) .
C24 C25 1.389(3) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 O5 1.259(5) .
C26 O6 1.269(5) .
C26 Zn1 2.500(3) 1_645
N1 H1 0.8600 .
N3 Zn1 2.091(2) .
N4 H4 0.8600 .
O2 Zn1 2.211(2) .
O3 Zn1 2.157(2) .
O5 Zn1 2.165(3) 1_645
O6 Zn1 2.188(3) 1_645
O7 Zn1 2.044(3) .
Zn1 O5 2.165(3) 1_465
Zn1 O6 2.188(3) 1_465
Zn1 C26 2.500(3) 1_465
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
N1 H1 O8 0.86 2.04 2.875(4) 163.3 2_667
N4 H4 O2 0.86 2.02 2.834(3) 158.3 2_766
