#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:16:14 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180497 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/66/7216630.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_7216630
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         'C28 H31 Cd N4 O11'
_chemical_formula_sum            'C28 H31 Cd N4 O11'
_chemical_formula_weight         711.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 104.500(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.3394(16)
_cell_length_b                   10.1426(7)
_cell_length_c                   14.9680(9)
_cell_measurement_temperature    296(2)
_cell_volume                     2989.5(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.883
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33276
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         34.06
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.9390
_exptl_absorpt_correction_T_min  0.5028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         5412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0365P)²+1.9860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                4925
_reflns_number_total             5412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00733f2.cif
_cod_data_source_block           cp2e
_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/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_H-M      'C 2/c'
_cod_database_code               7216630
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.02447(6) 0.24002(13) -0.04706(9) 0.0236(2) Uani 1 1 d .
H1 H 0.0589 0.2790 -0.0687 0.028 Uiso 1 1 calc R
C2 C 0.01686(6) 0.27769(13) 0.03911(9) 0.0238(2) Uani 1 1 d .
C3 C -0.03476(7) 0.21954(16) 0.07153(10) 0.0299(3) Uani 1 1 d .
H3 H -0.0417 0.2432 0.1285 0.036 Uiso 1 1 calc R
C4 C -0.07540(8) 0.12588(15) 0.01708(11) 0.0316(3) Uani 1 1 d .
H4 H -0.1100 0.0849 0.0373 0.038 Uiso 1 1 calc R
C5 C -0.06424(7) 0.09355(14) -0.06784(10) 0.0265(3) Uani 1 1 d .
H5 H -0.0917 0.0300 -0.1037 0.032 Uiso 1 1 calc R
C6 C 0.05951(7) 0.38502(14) 0.09251(10) 0.0268(3) Uani 1 1 d .
C7 C 0.17581(6) 0.47690(14) 0.12660(9) 0.0252(2) Uani 1 1 d .
C8 C 0.24312(6) 0.43465(14) 0.14651(10) 0.0256(2) Uani 1 1 d .
H8 H 0.2527 0.3466 0.1379 0.031 Uiso 1 1 calc R
C9 C 0.29607(6) 0.52256(14) 0.17904(9) 0.0254(2) Uani 1 1 d .
C10 C 0.28167(7) 0.65416(17) 0.19222(12) 0.0356(3) Uani 1 1 d .
H10 H 0.3167 0.7135 0.2149 0.043 Uiso 1 1 calc R
C11 C 0.21487(8) 0.69598(16) 0.17128(14) 0.0410(4) Uani 1 1 d .
H11 H 0.2054 0.7843 0.1792 0.049 Uiso 1 1 calc R
C12 C 0.16160(8) 0.60905(15) 0.13866(13) 0.0343(3) Uani 1 1 d .
H12 H 0.1169 0.6387 0.1250 0.041 Uiso 1 1 calc R
C13 C 0.36810(6) 0.47447(15) 0.19977(9) 0.0267(3) Uani 1 1 d .
C14 C 0.34313(17) -0.0147(3) 0.1235(2) 0.0747(7) Uani 1 1 d .
N1 N -0.01521(5) 0.15065(12) -0.10029(8) 0.0234(2) Uani 1 1 d .
N2 N 0.12534(6) 0.38188(12) 0.09054(10) 0.0294(3) Uani 1 1 d .
H2 H 0.1421 0.3070 0.0705 0.035 Uiso 1 1 d R
O1 O 0.03397(6) 0.46869(14) 0.13210(10) 0.0478(3) Uani 1 1 d .
O2 O 0.41539(5) 0.55142(12) 0.23609(8) 0.0337(2) Uani 1 1 d .
O3 O 0.37911(6) 0.35668(13) 0.17965(10) 0.0400(3) Uani 1 1 d .
O4 O 0.0000 0.35106(18) -0.2500 0.0513(5) Uani 1 2 d S
H13 H -0.0050 0.3780 -0.2005 0.077 Uiso 0.50 1 calc PR
O5 O 0.17795(8) 0.14016(15) 0.03210(12) 0.0518(3) Uani 1 1 d .
H14 H 0.2130 0.1263 0.0557 0.078 Uiso 1 1 d R
H15 H 0.1711 0.1287 -0.0302 0.078 Uiso 1 1 d R
O6 O 0.31826(10) 0.11458(16) 0.10321(15) 0.0662(5) Uani 1 1 d .
H16 H 0.3431 0.1661 0.1411 0.099 Uiso 1 1 d R
Cd1 Cd 0.0000 0.113387(13) -0.2500 0.02238(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'
Cd Cd -0.8075 1.2024 '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'
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 123.27(12) . .
C1 C2 C3 118.39(12) . .
C1 C2 C6 120.81(12) . .
C3 C2 C6 120.65(12) . .
C4 C3 C2 118.48(13) . .
C3 C4 C5 119.49(13) . .
N1 C5 C4 122.43(13) . .
O1 C6 N2 124.90(13) . .
O1 C6 C2 120.34(12) . .
N2 C6 C2 114.74(11) . .
C12 C7 C8 119.54(13) . .
C12 C7 N2 123.47(12) . .
C8 C7 N2 116.92(12) . .
C9 C8 C7 120.76(13) . .
C8 C9 C10 119.56(12) . .
C8 C9 C13 119.66(13) . .
C10 C9 C13 120.78(12) . .
C11 C10 C9 119.48(14) . .
C10 C11 C12 121.43(15) . .
C11 C12 C7 119.22(13) . .
O2 C13 O3 121.95(13) . 1
O2 C13 O3 121.95(13) . .
O2 C13 C9 119.41(13) . .
O3 C13 C9 118.64(12) 1 .
O3 C13 C9 118.64(12) . .
O2 C13 Cd1 59.47(7) . 7
O3 C13 Cd1 62.61(7) 1 7
O3 C13 Cd1 62.61(7) . 7
C9 C13 Cd1 176.17(9) . 7
C1 N1 C5 117.93(12) . .
C1 N1 Cd1 118.04(8) . .
C5 N1 Cd1 123.88(9) . .
C6 N2 C7 127.34(12) . .
C13 O2 Cd1 93.47(9) . 7
C13 O3 Cd1 89.95(8) . 7
N1 Cd1 N1 161.63(6) . 2_554
N1 Cd1 O2 86.08(4) . 8_455
N1 Cd1 O2 107.06(4) 2_554 8_455
N1 Cd1 O2 107.06(4) . 7
N1 Cd1 O2 86.08(4) 2_554 7
O2 Cd1 O2 90.32(5) 8_455 7
N1 Cd1 O4 80.82(3) . .
N1 Cd1 O4 80.82(3) 2_554 .
O2 Cd1 O4 134.84(3) 8_455 .
O2 Cd1 O4 134.84(3) 7 .
N1 Cd1 O3 91.85(4) . 8_455
N1 Cd1 O3 85.87(4) 2_554 8_455
O2 Cd1 O3 54.46(4) 8_455 8_455
O2 Cd1 O3 139.19(4) 7 8_455
O4 Cd1 O3 82.85(3) . 8_455
N1 Cd1 O3 85.87(4) . 7
N1 Cd1 O3 91.85(4) 2_554 7
O2 Cd1 O3 139.18(4) 8_455 7
O2 Cd1 O3 54.46(4) 7 7
O4 Cd1 O3 82.85(3) . 7
O3 Cd1 O3 165.70(6) 8_455 7
N1 Cd1 C13 87.75(4) . 8_455
N1 Cd1 C13 98.21(4) 2_554 8_455
O2 Cd1 C13 27.07(4) 8_455 8_455
O2 Cd1 C13 115.66(4) 7 8_455
O4 Cd1 C13 108.93(3) . 8_455
O3 Cd1 C13 27.43(4) 8_455 8_455
O3 Cd1 C13 165.53(5) 7 8_455
N1 Cd1 C13 98.21(4) . 7
N1 Cd1 C13 87.75(4) 2_554 7
O2 Cd1 C13 115.66(4) 8_455 7
O2 Cd1 C13 27.07(4) 7 7
O4 Cd1 C13 108.93(3) . 7
O3 Cd1 C13 165.54(5) 8_455 7
O3 Cd1 C13 27.43(4) 7 7
C13 Cd1 C13 142.15(6) 8_455 7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.3363(17) .
C1 C2 1.3905(18) .
C2 C3 1.3932(18) .
C2 C6 1.4931(19) .
C3 C4 1.383(2) .
C4 C5 1.385(2) .
C5 N1 1.3448(17) .
C6 O1 1.2228(17) .
C6 N2 1.3471(17) .
C7 C12 1.392(2) .
C7 C8 1.3936(17) .
C7 N2 1.4130(17) .
C8 C9 1.3890(19) .
C9 C10 1.391(2) .
C9 C13 1.5009(18) .
C10 C11 1.382(2) .
C11 C12 1.387(2) .
C13 O2 1.2522(17) .
C13 O3 1.2657(19) 1
C13 O3 1.2657(19) .
C13 Cd1 2.7472(13) 7
C14 O6 1.411(3) 1
C14 O6 1.411(3) .
N1 Cd1 2.3679(11) .
O2 Cd1 2.3706(11) 7
O3 Cd1 2.4393(11) 7
O4 Cd1 2.4107(18) .
Cd1 N1 2.3679(11) 2_554
Cd1 O2 2.3705(11) 8_455
Cd1 O2 2.3705(11) 7
Cd1 O3 2.4393(11) 8_455
Cd1 O3 2.4393(11) 7
Cd1 C13 2.7472(13) 8_455
Cd1 C13 2.7472(13) 7
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
O6 H16 O3 0.84 2.10 2.857(2) 150.2 1
O5 H15 O3 0.92 2.22 3.091(2) 158.9 7
O5 H14 O6 0.73 2.08 2.797(2) 167.8 1
O4 H13 O1 0.82 2.03 2.7467(17) 146.0 5_565
N2 H2 O5 0.91 1.98 2.8964(18) 177.3 1
