#------------------------------------------------------------------------------
#$Date: 2016-03-07 10:05:31 +0200 (Mon, 07 Mar 2016) $
#$Revision: 177984 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/13/7031365.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_7031365
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         'C26 H22 Cd N4 O9'
_chemical_formula_sum            'C26 H22 Cd N4 O9'
_chemical_formula_weight         646.88
_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                96.023(4)
_cell_angle_beta                 103.536(4)
_cell_angle_gamma                96.686(4)
_cell_formula_units_Z            2
_cell_length_a                   8.7935(9)
_cell_length_b                   12.2071(13)
_cell_length_c                   12.6146(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1295.2(2)
_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      293(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.919
_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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23897
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.14
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  0.9477
_exptl_absorpt_correction_T_min  0.8837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.0071(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         7034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0569P)²+0.5650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                6318
_reflns_number_total             7034
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216623
_cod_data_source_file            c4dt01080a2.cif
_cod_data_source_block           cp1d
_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_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7031365
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_group
C1 C 0.9640(3) 0.6940(2) 0.6075(2) 0.0287(5) Uani 1 1 d . .
H1A H 0.9793 0.7300 0.6787 0.034 Uiso 1 1 calc R .
C2 C 1.0694(3) 0.7266(2) 0.5466(2) 0.0272(5) Uani 1 1 d . .
C3 C 1.0514(3) 0.6677(2) 0.4423(2) 0.0297(5) Uani 1 1 d . .
H3A H 1.1231 0.6849 0.4007 0.036 Uiso 1 1 calc R .
C4 C 0.9255(3) 0.5837(2) 0.4024(2) 0.0306(5) Uani 1 1 d . .
H4 H 0.9106 0.5436 0.3330 0.037 Uiso 1 1 calc R .
C5 C 0.8213(3) 0.5596(2) 0.4665(2) 0.0294(5) Uani 1 1 d . .
H5 H 0.7346 0.5045 0.4380 0.035 Uiso 1 1 calc R .
C6 C 1.1918(3) 0.8266(2) 0.5933(2) 0.0305(5) Uani 1 1 d . .
C7 C 1.3006(4) 0.9997(2) 0.5300(2) 0.0407(7) Uani 1 1 d . .
C8 C 1.4023(4) 1.0538(3) 0.6285(2) 0.0502(9) Uani 1 1 d . .
H8 H 1.4183 1.0186 0.6913 0.060 Uiso 1 1 calc R .
C9 C 1.4790(4) 1.1600(2) 0.6319(2) 0.0420(7) Uani 1 1 d . .
H9 H 1.5454 1.1964 0.6978 0.050 Uiso 1 1 calc R .
C10 C 1.4588(3) 1.2134(2) 0.5387(2) 0.0301(5) Uani 1 1 d . .
C11 C 1.3601(4) 1.1571(2) 0.4401(2) 0.0369(6) Uani 1 1 d . .
H11 H 1.3473 1.1910 0.3765 0.044 Uiso 1 1 calc R .
C12 C 1.2820(4) 1.0523(2) 0.4361(2) 0.0424(7) Uani 1 1 d . .
H12 H 1.2159 1.0159 0.3700 0.051 Uiso 1 1 calc R .
C13 C 1.5378(3) 1.3299(2) 0.5417(2) 0.0267(5) Uani 1 1 d . .
C14 C 0.5676(3) 1.5564(2) 1.1927(2) 0.0314(5) Uani 1 1 d . .
H14 H 0.5366 1.6193 1.2252 0.038 Uiso 1 1 calc R .
C15 C 0.6592(3) 1.5698(2) 1.1181(2) 0.0340(6) Uani 1 1 d . .
H15 H 0.6928 1.6405 1.1036 0.041 Uiso 1 1 calc R .
C16 C 0.6996(3) 1.4776(2) 1.0661(2) 0.0316(5) Uani 1 1 d . .
H16 H 0.7571 1.4844 1.0134 0.038 Uiso 1 1 calc R .
C17 C 0.6537(3) 1.3738(2) 1.0930(2) 0.0270(5) Uani 1 1 d . .
C18 C 0.5677(3) 1.3677(2) 1.1726(2) 0.0290(5) Uani 1 1 d . .
H18 H 0.5413 1.2987 1.1936 0.035 Uiso 1 1 calc R .
C19 C 0.6816(3) 1.2717(2) 1.0267(2) 0.0309(5) Uani 1 1 d . .
C20 C 0.7311(3) 1.0788(2) 1.0281(2) 0.0311(5) Uani 1 1 d . .
C21 C 0.6533(4) 1.0361(3) 0.9206(2) 0.0437(7) Uani 1 1 d . .
H21 H 0.5843 1.0762 0.8783 0.052 Uiso 1 1 calc R .
C22 C 0.6787(4) 0.9330(2) 0.8760(2) 0.0396(6) Uani 1 1 d . .
H22 H 0.6261 0.9049 0.8037 0.048 Uiso 1 1 calc R .
C23 C 0.7798(3) 0.8712(2) 0.9363(2) 0.0302(5) Uani 1 1 d . .
C24 C 0.8567(5) 0.9147(3) 1.0445(2) 0.0502(9) Uani 1 1 d . .
H24 H 0.9248 0.8741 1.0869 0.060 Uiso 1 1 calc R .
C25 C 0.8330(5) 1.0175(3) 1.0896(2) 0.0490(8) Uani 1 1 d . .
H25 H 0.8860 1.0457 1.1619 0.059 Uiso 1 1 calc R .
C26 C 0.8062(3) 0.7602(2) 0.8865(2) 0.0294(5) Uani 1 1 d . .
N1 N 0.8412(3) 0.61282(18) 0.56804(18) 0.0286(4) Uani 1 1 d . .
N2 N 1.2119(4) 0.8926(2) 0.5170(2) 0.0448(7) Uani 1 1 d . .
H2 H 1.145(5) 0.871(3) 0.447(3) 0.060(11) Uiso 1 1 d . .
N3 N 0.5215(3) 1.45729(18) 1.22016(18) 0.0286(4) Uani 1 1 d . .
N4 N 0.7081(3) 1.18277(19) 1.07838(18) 0.0338(5) Uani 1 1 d . .
H4A H 0.7115 1.1893 1.1475 0.041 Uiso 1 1 calc R .
O1 O 1.2602(3) 0.84625(17) 0.69117(15) 0.0417(5) Uani 1 1 d . .
O2 O 1.5215(2) 1.37248(16) 0.45385(18) 0.0368(4) Uani 1 1 d . .
O3 O 1.6180(2) 1.37867(15) 0.63406(16) 0.0344(4) Uani 1 1 d . .
O4 O 0.6757(3) 1.27434(19) 0.92875(16) 0.0450(5) Uani 1 1 d . .
O5 O 0.7509(2) 0.73472(15) 0.78418(14) 0.0324(4) Uani 1 1 d . .
O6 O 0.8777(3) 0.69782(19) 0.94751(17) 0.0552(7) Uani 1 1 d . .
O7 O 0.8975(3) 0.52607(18) 0.80074(17) 0.0438(5) Uani 1 1 d . .
O8 O 0.0575(3) 0.6895(2) 0.15014(19) 0.0492(5) Uani 1 1 d . .
O9 O 0.9598(9) 0.8598(5) 0.3070(5) 0.0235(13) Uiso 0.26 1 d P 1
O9A O 0.8763(10) 0.8536(6) 0.3085(6) 0.0285(14) Uiso 0.24 1 d P 2
O9B O 1.0236(5) 0.8485(3) 0.2976(3) 0.0331(8) Uiso 0.50 1 d P 3
Cd1 Cd 0.670439(19) 0.564070(13) 0.675719(13) 0.02367(7) 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'
Cd Cd -0.8075 1.2024 '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 122.7(2) . .
C1 C2 C3 118.3(2) . .
C1 C2 C6 118.5(2) . .
C3 C2 C6 123.1(2) . .
C4 C3 C2 118.7(2) . .
C3 C4 C5 119.4(2) . .
N1 C5 C4 122.2(2) . .
O1 C6 N2 124.9(2) . .
O1 C6 C2 122.4(2) . .
N2 C6 C2 112.6(2) . .
C12 C7 C8 119.5(2) . .
C12 C7 N2 115.9(2) . .
C8 C7 N2 124.7(2) . .
C9 C8 C7 119.4(3) . .
C8 C9 C10 121.2(3) . .
C9 C10 C11 118.7(2) . .
C9 C10 C13 121.9(2) . .
C11 C10 C13 119.5(2) . .
C12 C11 C10 120.6(2) . .
C11 C12 C7 120.6(3) . .
O3 C13 O2 124.2(2) . .
O3 C13 C10 116.6(2) . .
O2 C13 C10 119.3(2) . .
N3 C14 C15 123.0(2) . .
C16 C15 C14 119.1(2) . .
C15 C16 C17 119.1(2) . .
C16 C17 C18 118.3(2) . .
C16 C17 C19 118.9(2) . .
C18 C17 C19 122.3(2) . .
N3 C18 C17 122.8(2) . .
O4 C19 N4 124.3(3) . .
O4 C19 C17 118.3(2) . .
N4 C19 C17 117.5(2) . .
C21 C20 C25 119.2(2) . .
C21 C20 N4 122.2(2) . .
C25 C20 N4 118.6(2) . .
C20 C21 C22 119.7(3) . .
C23 C22 C21 121.7(2) . .
C22 C23 C24 118.2(2) . .
C22 C23 C26 120.9(2) . .
C24 C23 C26 121.0(2) . .
C25 C24 C23 120.7(3) . .
C24 C25 C20 120.6(3) . .
O6 C26 O5 123.9(2) . .
O6 C26 C23 119.4(2) . .
O5 C26 C23 116.6(2) . .
C5 N1 C1 118.6(2) . .
C5 N1 Cd1 121.08(17) . .
C1 N1 Cd1 120.32(17) . .
C6 N2 C7 129.9(2) . .
C14 N3 C18 117.6(2) . .
C14 N3 Cd1 121.10(17) . 2_677
C18 N3 Cd1 120.51(16) . 2_677
C19 N4 C20 125.1(2) . .
C13 O2 Cd1 140.55(17) . 2_776
C13 O3 Cd1 123.29(17) . 1_665
C26 O5 Cd1 131.35(17) . .
O3 Cd1 O5 158.11(7) 1_445 .
O3 Cd1 N1 102.81(7) 1_445 .
O5 Cd1 N1 90.14(7) . .
O3 Cd1 O2 103.90(7) 1_445 2_776
O5 Cd1 O2 94.44(7) . 2_776
N1 Cd1 O2 85.96(8) . 2_776
O3 Cd1 O7 83.84(8) 1_445 .
O5 Cd1 O7 79.64(7) . .
N1 Cd1 O7 85.42(8) . .
O2 Cd1 O7 169.52(7) 2_776 .
O3 Cd1 N3 85.14(7) 1_445 2_677
O5 Cd1 N3 84.11(7) . 2_677
N1 Cd1 N3 170.26(7) . 2_677
O2 Cd1 N3 86.65(8) 2_776 2_677
O7 Cd1 N3 101.20(8) . 2_677
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.339(3) .
C1 C2 1.385(3) .
C2 C3 1.396(4) .
C2 C6 1.497(3) .
C3 C4 1.378(4) .
C4 C5 1.383(4) .
C5 N1 1.337(3) .
C6 O1 1.225(3) .
C6 N2 1.347(3) .
C7 C12 1.391(4) .
C7 C8 1.396(4) .
C7 N2 1.415(3) .
C8 C9 1.382(4) .
C9 C10 1.389(4) .
C10 C11 1.396(4) .
C10 C13 1.501(3) .
C11 C12 1.371(4) .
C13 O3 1.258(3) .
C13 O2 1.258(3) .
C14 N3 1.337(3) .
C14 C15 1.385(4) .
C15 C16 1.368(4) .
C16 C17 1.385(4) .
C17 C18 1.393(3) .
C17 C19 1.504(3) .
C18 N3 1.342(3) .
C19 O4 1.229(3) .
C19 N4 1.339(3) .
C20 C21 1.384(4) .
C20 C25 1.385(4) .
C20 N4 1.416(3) .
C21 C22 1.387(4) .
C22 C23 1.377(4) .
C23 C24 1.390(4) .
C23 C26 1.499(3) .
C24 C25 1.381(4) .
C26 O6 1.255(3) .
C26 O5 1.260(3) .
N1 Cd1 2.317(2) .
N3 Cd1 2.377(2) 2_677
O2 Cd1 2.323(2) 2_776
O3 Cd1 2.2371(18) 1_665
O5 Cd1 2.3060(18) .
O7 Cd1 2.363(2) .
O9 O9 0.00(2) 1
O9A O9A 0.00(2) 1
O9B O9B 0.000(9) 1
Cd1 O3 2.2371(18) 1_445
Cd1 O2 2.323(2) 2_776
Cd1 N3 2.377(2) 2_677
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 H2 O9B 0.93(4) 1.91(4) 2.834(5) 170(4) 1
N2 H2 O9 0.93(4) 2.09(4) 2.986(7) 163(4) 1
N2 H2 O9A 0.93(4) 2.56(4) 3.411(8) 152(3) 1
N4 H4A O1 0.86 2.09 2.918(3) 161.4 2_777
