#------------------------------------------------------------------------------
#$Date: 2017-07-20 04:21:46 +0200 (Thu 20 de Jul de 2017) $
#$Revision: 198815 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/37/7043707.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_7043707
loop_
_publ_author_name
'Chand, Santanu'
'Elahi, Syed Meheboob'
'Pal, Arun'
'Das, Madhab C.'
_publ_section_title
;
 A new set of Cd(ii)-coordination polymers with mixed ligands of
 dicarboxylate and pyridyl substituted diaminotriazine: selective sorption
 towards CO2 and cationic dyes
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01657C
_journal_year                    2017
_chemical_formula_sum            'C38 H38 Cd2 N14 O11'
_chemical_formula_weight         1091.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-28 deposited with the CCDC.
2017-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                110.226(9)
_cell_angle_beta                 94.949(9)
_cell_angle_gamma                109.795(9)
_cell_formula_units_Z            1
_cell_length_a                   10.2875(18)
_cell_length_b                   11.4771(18)
_cell_length_c                   11.7608(17)
_cell_measurement_reflns_used    348
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.368
_cell_measurement_theta_min      2.787
_cell_volume                     1193.0(4)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45  (Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16753
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.368
_diffrn_reflns_theta_min         2.787
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.818
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         5827
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0970P)²+1.9452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.1916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4172
_reflns_number_total             5827
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01657c2.cif
_cod_data_source_block           CP3
_cod_original_cell_volume        1193.0(3)
_cod_database_code               7043707
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.69568(5) 0.29191(5) -0.23395(4) 0.02754(17) Uani 1 1 d . . .
N4 N 0.6896(5) 0.2962(5) 0.5575(5) 0.0295(12) Uani 1 1 d . . .
C4 C -0.0025(7) 0.1148(7) -0.2902(7) 0.0340(15) Uani 1 1 d . . .
O4 O 0.9379(5) 0.3077(5) -0.2236(5) 0.0413(12) Uani 1 1 d . . .
N1 N 0.7196(6) 0.2929(5) -0.0327(5) 0.0319(12) Uani 1 1 d . . .
O5 O 0.7905(6) 0.5223(5) -0.1424(5) 0.0414(12) Uani 1 1 d . . .
N2 N 0.5872(5) 0.1993(5) 0.3371(5) 0.0292(11) Uani 1 1 d . . .
O3 O 0.7629(5) 0.1073(5) -0.2911(5) 0.0418(12) Uani 1 1 d . . .
N3 N 0.8145(6) 0.3821(6) 0.4211(5) 0.0335(13) Uani 1 1 d . . .
N6 N 0.4695(6) 0.1206(6) 0.4670(5) 0.0346(13) Uani 1 1 d D . .
C10 C 0.7108(7) 0.2898(7) 0.2032(6) 0.0311(14) Uani 1 1 d . . .
O2 O 0.4395(6) 0.3375(7) -0.1884(8) 0.085(2) Uani 1 1 d . . .
C13 C 0.5849(6) 0.2065(6) 0.4544(5) 0.0248(12) Uani 1 1 d . . .
O1 O 0.4706(5) 0.1488(6) -0.2828(5) 0.0436(12) Uani 1 1 d . . .
C1 C 0.3928(8) 0.2133(9) -0.2475(7) 0.0436(18) Uani 1 1 d . . .
C2 C 0.2357(7) 0.1298(7) -0.2811(7) 0.0365(15) Uani 1 1 d . . .
C11 C 0.7778(8) 0.4086(7) 0.1880(6) 0.0407(17) Uani 1 1 d . . .
H11 H 0.8201 0.4902 0.2573 0.049 Uiso 1 1 calc R U .
C19 C 0.7044(6) 0.2895(7) 0.3290(6) 0.0288(13) Uani 1 1 d . . .
C14 C 0.8026(7) 0.3812(7) 0.5344(6) 0.0337(15) Uani 1 1 d . . .
N5 N 0.9087(7) 0.4738(8) 0.6284(5) 0.060(2) Uani 1 1 d D . .
C12 C 0.7819(8) 0.4061(7) 0.0702(6) 0.0414(17) Uani 1 1 d . . .
H12 H 0.8301 0.4865 0.0622 0.050 Uiso 1 1 calc R U .
C3 C 0.1396(7) 0.1904(7) -0.2577(6) 0.0342(14) Uani 1 1 d . . .
H3 H 0.1727 0.2840 -0.2194 0.041 Uiso 1 1 calc R U .
C5 C -0.0526(8) -0.0256(8) -0.3438(9) 0.058(2) Uani 1 1 d . . .
H5 H -0.1495 -0.0775 -0.3626 0.069 Uiso 1 1 calc R U .
C9 C 0.6518(8) 0.1706(7) 0.0963(6) 0.0400(17) Uani 1 1 d . . .
H9 H 0.6095 0.0879 0.1022 0.048 Uiso 1 1 calc R U .
C15 C 0.7287(9) 0.5993(8) -0.1078(7) 0.0455(18) Uani 1 1 d . . .
H15 H 0.6340 0.5614 -0.1056 0.055 Uiso 1 1 calc R U .
N7 N 0.7862(10) 0.7288(7) -0.0745(7) 0.064(2) Uani 1 1 d . . .
C7 C 0.1851(8) -0.0111(8) -0.3387(9) 0.057(2) Uani 1 1 d . . .
H7 H 0.2487 -0.0527 -0.3564 0.069 Uiso 1 1 calc R U .
C8 C 0.6567(8) 0.1766(7) -0.0191(6) 0.0431(18) Uani 1 1 d . . .
H8 H 0.6146 0.0967 -0.0901 0.052 Uiso 1 1 calc R U .
C6 C 0.0422(9) -0.0883(9) -0.3692(11) 0.073(3) Uani 1 1 d . . .
H6 H 0.0089 -0.1820 -0.4067 0.087 Uiso 1 1 calc R U .
C16 C 0.6997(16) 0.8116(12) -0.0428(11) 0.108(5) Uani 1 1 d . . .
H16A H 0.7588 0.9049 -0.0203 0.161 Uiso 1 1 calc R U .
H16B H 0.6244 0.7817 -0.1136 0.161 Uiso 1 1 calc R U .
H16C H 0.6601 0.8017 0.0259 0.161 Uiso 1 1 calc R U .
C17 C 0.9382(16) 0.7917(12) -0.0728(13) 0.123(6) Uani 1 1 d . . .
H17A H 0.9665 0.8875 -0.0465 0.184 Uiso 1 1 calc R U .
H17B H 0.9939 0.7741 -0.0160 0.184 Uiso 1 1 calc R U .
H17C H 0.9531 0.7544 -0.1549 0.184 Uiso 1 1 calc R U .
C18 C 0.8934(7) 0.1814(7) -0.2665(6) 0.0328(14) Uani 1 1 d . . .
OW1 O 0.5000 0.5000 0.5000 0.139(5) Uiso 1 2 d S . P
H5A H 0.901(8) 0.490(6) 0.701(3) 0.04(2) Uiso 1 1 d D . .
H5B H 0.955(9) 0.546(4) 0.626(6) 0.07(3) Uiso 1 1 d D . .
H6A H 0.474(8) 0.110(7) 0.533(4) 0.04(2) Uiso 1 1 d D . .
H6B H 0.450(16) 0.045(5) 0.411(5) 0.16(6) Uiso 1 1 d 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
O1 Cd1 O5 129.23(19) . .
O1 Cd1 O3 89.06(18) . .
O5 Cd1 O3 141.24(17) . .
O1 Cd1 N1 89.67(18) . .
O5 Cd1 N1 87.83(18) . .
O3 Cd1 N1 86.47(19) . .
O1 Cd1 O4 143.98(19) . .
O5 Cd1 O4 86.58(17) . .
O3 Cd1 O4 54.93(16) . .
N1 Cd1 O4 87.82(18) . .
O1 Cd1 N4 94.18(17) . 1_554
O5 Cd1 N4 90.98(17) . 1_554
O3 Cd1 N4 91.97(18) . 1_554
N1 Cd1 N4 175.82(17) . 1_554
O4 Cd1 N4 88.11(17) . 1_554
O1 Cd1 C18 116.6(2) . .
O5 Cd1 C18 113.9(2) . .
O3 Cd1 C18 27.56(18) . .
N1 Cd1 C18 87.2(2) . .
O4 Cd1 C18 27.37(18) . .
N4 Cd1 C18 89.59(19) 1_554 .
C14 N4 C13 114.2(5) . .
C14 N4 Cd1 120.9(4) . 1_556
C13 N4 Cd1 124.5(4) . 1_556
C3 C4 C5 119.9(6) . .
C3 C4 C18 120.6(6) . 1_455
C5 C4 C18 119.4(6) . 1_455
C18 O4 Cd1 89.8(4) . .
C12 N1 C8 117.8(6) . .
C12 N1 Cd1 122.8(4) . .
C8 N1 Cd1 119.1(4) . .
C15 O5 Cd1 128.5(5) . .
C19 N2 C13 114.0(5) . .
C18 O3 Cd1 93.2(4) . .
C19 N3 C14 114.2(5) . .
C13 N6 H6A 117(5) . .
C13 N6 H6B 108(10) . .
H6A N6 H6B 106(3) . .
C11 C10 C9 117.3(6) . .
C11 C10 C19 121.3(6) . .
C9 C10 C19 121.4(6) . .
N6 C13 N2 116.0(5) . .
N6 C13 N4 119.0(5) . .
N2 C13 N4 125.0(5) . .
C1 O1 Cd1 109.9(5) . .
O2 C1 O1 123.7(7) . .
O2 C1 C2 120.3(7) . .
O1 C1 C2 115.9(7) . .
C3 C2 C7 119.2(6) . .
C3 C2 C1 121.0(6) . .
C7 C2 C1 119.8(6) . .
C12 C11 C10 120.1(6) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
N3 C19 N2 127.4(5) . .
N3 C19 C10 116.1(5) . .
N2 C19 C10 116.5(5) . .
N5 C14 N3 115.9(6) . .
N5 C14 N4 119.0(6) . .
N3 C14 N4 125.1(6) . .
C14 N5 H5A 121(5) . .
C14 N5 H5B 120(6) . .
H5A N5 H5B 107(3) . .
N1 C12 C11 122.6(6) . .
N1 C12 H12 118.7 . .
C11 C12 H12 118.7 . .
C4 C3 C2 120.9(6) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C6 C5 C4 120.0(7) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C8 C9 C10 119.2(6) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
O5 C15 N7 124.8(8) . .
O5 C15 H15 117.6 . .
N7 C15 H15 117.6 . .
C15 N7 C17 118.4(9) . .
C15 N7 C16 120.6(10) . .
C17 N7 C16 120.9(9) . .
C6 C7 C2 120.3(7) . .
C6 C7 H7 119.8 . .
C2 C7 H7 119.8 . .
N1 C8 C9 122.8(6) . .
N1 C8 H8 118.6 . .
C9 C8 H8 118.6 . .
C7 C6 C5 119.6(8) . .
C7 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
N7 C16 H16A 109.5 . .
N7 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N7 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N7 C17 H17A 109.5 . .
N7 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N7 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O4 C18 O3 122.0(6) . .
O4 C18 C4 119.4(6) . 1_655
O3 C18 C4 118.6(6) . 1_655
O4 C18 Cd1 62.8(3) . .
O3 C18 Cd1 59.2(3) . .
C4 C18 Cd1 177.2(5) 1_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.221(5) .
Cd1 O5 2.282(5) .
Cd1 O3 2.346(5) .
Cd1 N1 2.354(5) .
Cd1 O4 2.426(5) .
Cd1 N4 2.466(5) 1_554
Cd1 C18 2.727(7) .
N4 C14 1.359(8) .
N4 C13 1.360(8) .
N4 Cd1 2.466(5) 1_556
C4 C3 1.361(9) .
C4 C5 1.392(10) .
C4 C18 1.506(9) 1_455
O4 C18 1.254(8) .
N1 C12 1.334(8) .
N1 C8 1.344(9) .
O5 C15 1.235(9) .
N2 C19 1.333(8) .
N2 C13 1.356(8) .
O3 C18 1.264(8) .
N3 C19 1.328(8) .
N3 C14 1.352(8) .
N6 C13 1.320(8) .
N6 H6A 0.83(2) .
N6 H6B 0.83(2) .
C10 C11 1.386(9) .
C10 C9 1.392(9) .
C10 C19 1.487(8) .
O2 C1 1.241(10) .
O1 C1 1.268(9) .
C1 C2 1.505(10) .
C2 C3 1.384(9) .
C2 C7 1.399(11) .
C11 C12 1.381(9) .
C11 H11 0.9300 .
C14 N5 1.318(8) .
N5 H5A 0.828(19) .
N5 H5B 0.82(2) .
C12 H12 0.9300 .
C3 H3 0.9300 .
C5 C6 1.392(11) .
C5 H5 0.9300 .
C9 C8 1.387(9) .
C9 H9 0.9300 .
C15 N7 1.294(10) .
C15 H15 0.9300 .
N7 C17 1.479(16) .
N7 C16 1.490(13) .
C7 C6 1.372(11) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C6 H6 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C4 1.506(9) 1_655
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C19 N2 C13 N6 178.8(6) . .
C19 N2 C13 N4 0.2(9) . .
C14 N4 C13 N6 -179.1(6) . .
Cd1 N4 C13 N6 8.5(8) 1_556 .
C14 N4 C13 N2 -0.6(9) . .
Cd1 N4 C13 N2 -173.0(4) 1_556 .
Cd1 O1 C1 O2 -3.7(10) . .
Cd1 O1 C1 C2 176.6(5) . .
O2 C1 C2 C3 6.3(12) . .
O1 C1 C2 C3 -173.9(6) . .
O2 C1 C2 C7 -174.8(9) . .
O1 C1 C2 C7 4.9(11) . .
C9 C10 C11 C12 1.1(11) . .
C19 C10 C11 C12 -179.8(7) . .
C14 N3 C19 N2 0.3(10) . .
C14 N3 C19 C10 178.1(6) . .
C13 N2 C19 N3 0.0(10) . .
C13 N2 C19 C10 -177.9(6) . .
C11 C10 C19 N3 -32.4(10) . .
C9 C10 C19 N3 146.7(7) . .
C11 C10 C19 N2 145.7(7) . .
C9 C10 C19 N2 -35.3(10) . .
C19 N3 C14 N5 -178.6(7) . .
C19 N3 C14 N4 -0.7(10) . .
C13 N4 C14 N5 178.7(7) . .
Cd1 N4 C14 N5 -8.7(10) 1_556 .
C13 N4 C14 N3 0.9(10) . .
Cd1 N4 C14 N3 173.5(5) 1_556 .
C8 N1 C12 C11 -3.3(11) . .
Cd1 N1 C12 C11 170.4(6) . .
C10 C11 C12 N1 2.1(12) . .
C5 C4 C3 C2 2.2(11) . .
C18 C4 C3 C2 -178.9(6) 1_455 .
C7 C2 C3 C4 -0.1(11) . .
C1 C2 C3 C4 178.8(7) . .
C3 C4 C5 C6 -2.9(14) . .
C18 C4 C5 C6 178.2(9) 1_455 .
C11 C10 C9 C8 -2.9(11) . .
C19 C10 C9 C8 178.0(7) . .
Cd1 O5 C15 N7 -168.6(6) . .
O5 C15 N7 C17 -2.3(14) . .
O5 C15 N7 C16 175.7(8) . .
C3 C2 C7 C6 -1.4(14) . .
C1 C2 C7 C6 179.7(9) . .
C12 N1 C8 C9 1.3(11) . .
Cd1 N1 C8 C9 -172.5(6) . .
C10 C9 C8 N1 1.8(12) . .
C2 C7 C6 C5 0.7(16) . .
C4 C5 C6 C7 1.4(17) . .
Cd1 O4 C18 O3 -1.7(7) . .
Cd1 O4 C18 C4 178.1(5) . 1_655
Cd1 O3 C18 O4 1.8(7) . .
Cd1 O3 C18 C4 -178.0(5) . 1_655
