#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:27:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180506 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/75/7217534.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_7217534
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 Cd N4 O10'
_chemical_formula_sum            'C26 H26 Cd N4 O10'
_chemical_formula_weight         666.91
_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                 101.9350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.90160(10)
_cell_length_b                   12.7481(2)
_cell_length_c                   13.5560(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1335.98(3)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.925
_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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0118
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28656
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         32.99
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_T_max  0.9169
_exptl_absorpt_correction_T_min  0.5892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         4653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0218
_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)+(0.0434P)²+0.3241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                3893
_reflns_number_total             4653
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216624
_cod_data_source_file            c4ce00733f2.cif
_cod_data_source_block           cp1e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7217534
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
C1 C 0.86788(19) 0.89705(12) 0.99990(10) 0.0307(3) Uani 1 1 d .
H1 H 0.8713 0.8965 1.0689 0.037 Uiso 1 1 calc R
C2 C 0.9847(2) 0.83597(14) 0.96265(12) 0.0357(3) Uani 1 1 d .
H2 H 1.0672 0.7966 1.0061 0.043 Uiso 1 1 calc R
C3 C 0.9771(2) 0.83411(13) 0.85991(12) 0.0338(3) Uani 1 1 d .
H3 H 1.0499 0.7903 0.8327 0.041 Uiso 1 1 calc R
C4 C 0.85909(17) 0.89872(11) 0.79788(10) 0.0250(2) Uani 1 1 d .
C5 C 0.74977(17) 0.95985(11) 0.84200(10) 0.0253(2) Uani 1 1 d .
H5 H 0.6729 1.0048 0.8012 0.030 Uiso 1 1 calc R
C6 C 0.83585(18) 0.89320(11) 0.68570(10) 0.0271(3) Uani 1 1 d .
C7 C 0.7787(2) 1.00538(10) 0.53297(12) 0.0260(3) Uani 1 1 d .
C8 C 0.7448(3) 0.92764(13) 0.45985(12) 0.0447(4) Uani 1 1 d .
H8 H 0.7467 0.8575 0.4788 0.054 Uiso 1 1 calc R
C9 C 0.7082(3) 0.95442(13) 0.35892(12) 0.0430(4) Uani 1 1 d .
H9 H 0.6882 0.9016 0.3106 0.052 Uiso 1 1 calc R
C10 C 0.70076(19) 1.05813(11) 0.32828(10) 0.0264(3) Uani 1 1 d .
C11 C 0.7348(3) 1.13522(12) 0.40150(12) 0.0385(4) Uani 1 1 d .
H11 H 0.7313 1.2054 0.3825 0.046 Uiso 1 1 calc R
C12 C 0.7742(3) 1.10910(12) 0.50265(11) 0.0391(4) Uani 1 1 d .
H12 H 0.7978 1.1619 0.5509 0.047 Uiso 1 1 calc R
C13 C 0.65699(18) 1.08519(12) 0.21812(10) 0.0274(3) Uani 1 1 d .
N1 N 0.75017(16) 0.95693(10) 0.94065(8) 0.0273(2) Uani 1 1 d .
N2 N 0.8184(2) 0.98585(9) 0.63785(10) 0.0285(3) Uani 1 1 d .
H2A H 0.8333 1.0405 0.6759 0.034 Uiso 1 1 calc R
O1 O 0.5273(2) 1.17954(10) 0.98916(10) 0.0417(3) Uani 1 1 d .
H14 H 0.572(3) 1.194(2) 1.045(2) 0.055(7) Uiso 1 1 d .
H15 H 0.569(3) 1.218(2) 0.950(2) 0.061(7) Uiso 1 1 d .
O2 O 0.6525(2) 1.00898(8) 0.15787(10) 0.0354(3) Uani 1 1 d .
O3 O 0.62584(17) 1.17890(9) 0.19240(8) 0.0385(3) Uani 1 1 d .
O4 O 0.82823(19) 0.80626(9) 0.64471(9) 0.0424(3) Uani 1 1 d .
O5 O 0.4045(2) 0.32706(11) 0.25909(11) 0.0479(3) Uani 1 1 d .
H16 H 0.470(4) 0.287(2) 0.242(2) 0.078(9) Uiso 1 1 d .
H17 H 0.331(3) 0.290(2) 0.287(2) 0.065(8) Uiso 1 1 d .
Cd1 Cd 0.5000 1.0000 1.0000 0.02455(5) Uani 1 2 d S
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 122.51(13) . .
C1 C2 C3 119.06(14) . .
C2 C3 C4 118.90(14) . .
C5 C4 C3 118.15(12) . .
C5 C4 C6 120.56(12) . .
C3 C4 C6 120.89(12) . .
N1 C5 C4 122.86(13) . .
O4 C6 N2 125.59(13) . .
O4 C6 C4 118.94(13) . .
N2 C6 C4 115.42(12) . .
C12 C7 C8 118.75(14) . .
C12 C7 N2 117.02(12) . .
C8 C7 N2 124.23(12) . .
C9 C8 C7 120.05(15) . .
C8 C9 C10 121.39(15) . .
C11 C10 C9 118.27(13) . .
C11 C10 C13 121.41(13) . .
C9 C10 C13 120.32(13) . .
C12 C11 C10 120.74(14) . .
C11 C12 C7 120.78(14) . .
O3 C13 O2 125.04(13) . .
O3 C13 C10 119.12(12) . .
O2 C13 C10 115.83(13) . .
C1 N1 C5 118.33(12) . .
C1 N1 Cd1 117.29(9) . .
C5 N1 Cd1 120.54(9) . .
C6 N2 C7 128.40(12) . .
C13 O2 Cd1 126.61(10) . 1_554
O2 Cd1 O2 180.000 3_676 1_556
O2 Cd1 O1 91.65(5) 3_676 .
O2 Cd1 O1 88.35(5) 1_556 .
O2 Cd1 O1 88.35(5) 3_676 3_677
O2 Cd1 O1 91.65(5) 1_556 3_677
O1 Cd1 O1 180.00 . 3_677
O2 Cd1 N1 89.15(5) 3_676 .
O2 Cd1 N1 90.85(5) 1_556 .
O1 Cd1 N1 96.54(5) . .
O1 Cd1 N1 83.46(5) 3_677 .
O2 Cd1 N1 90.85(5) 3_676 3_677
O2 Cd1 N1 89.15(5) 1_556 3_677
O1 Cd1 N1 83.46(5) . 3_677
O1 Cd1 N1 96.54(5) 3_677 3_677
N1 Cd1 N1 180.0 . 3_677
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.3356(19) .
C1 C2 1.380(2) .
C2 C3 1.382(2) .
C3 C4 1.390(2) .
C4 C5 1.3875(18) .
C4 C6 1.4952(18) .
C5 N1 1.3372(16) .
C6 O4 1.2356(17) .
C6 N2 1.3408(18) .
C7 C12 1.383(2) .
C7 C8 1.388(2) .
C7 N2 1.413(2) .
C8 C9 1.381(2) .
C9 C10 1.383(2) .
C10 C11 1.383(2) .
C10 C13 1.5016(19) .
C11 C12 1.382(2) .
C13 O3 1.2546(18) .
C13 O2 1.2650(17) .
N1 Cd1 2.3482(11) .
O1 Cd1 2.3065(13) .
O2 Cd1 2.2311(13) 1_554
Cd1 O2 2.2311(13) 3_676
Cd1 O2 2.2311(13) 1_556
Cd1 O1 2.3065(13) 3_677
Cd1 N1 2.3482(12) 3_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 H2A O5 0.86 2.04 2.8966(18) 171.0 4_676
O1 H14 O3 0.79(3) 1.96(3) 2.7037(17) 156(3) 1_556
O1 H15 O4 0.84(3) 2.00(3) 2.8396(18) 179(3) 2_656
O5 H16 O3 0.80(3) 2.05(3) 2.845(2) 176(3) 1_545
O5 H17 O4 0.89(3) 2.11(3) 2.994(2) 176(2) 3_666
