#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:36:42 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257511 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705266.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_7705266
loop_
_publ_author_name
'Paul, Anup'
'Das, Kabita'
'Karmakar, Anirban'
'Guedes da Silva, M Fátima C'
'Pombeiro, Armando J. L.'
_publ_section_title
;
 A mechanistic insight into the rapid and selective removal of Congo Red
 by an amide functionalised Zn(ii) coordination polymer.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12970
_journal_page_last               12984
_journal_paper_doi               10.1039/d0dt02172e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C26 H22 Cd N4 O8'
_chemical_formula_weight         630.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2020-06-18 deposited with the CCDC.	2020-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                105.022(2)
_cell_angle_beta                 95.322(3)
_cell_angle_gamma                116.297(2)
_cell_formula_units_Z            1
_cell_length_a                   7.7745(5)
_cell_length_b                   8.7385(6)
_cell_length_c                   10.6928(7)
_cell_measurement_reflns_used    5840
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.76
_cell_volume                     610.66(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury CSD 3.5.1, 2008'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0106
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6142
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.384
_diffrn_reflns_theta_min         2.761
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  0.8
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description       Block
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0166
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0226P)²+0.3131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0444
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2187
_reflns_number_total             2200
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02172e2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7705264--7705266.cif.'
_cod_database_code               7705266
_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.
;
_shelx_estimated_absorpt_t_min   0.776
_shelx_estimated_absorpt_t_max   0.839
_shelxl_version_number           2014/6
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.0000 0.0000 0.0000 0.02179(7) Uani 1 2 d S . P . .
O1 O 0.9783(2) 0.19734(18) 0.17809(12) 0.0318(3) Uani 1 1 d . . . . .
O2 O 1.24477(19) 0.28603(19) 0.33622(13) 0.0372(3) Uani 1 1 d . . . . .
O4 O 1.29256(19) 0.05995(19) 0.13554(14) 0.0342(3) Uani 1 1 d . . . . .
O3 O 0.6132(2) 0.1687(2) 0.77540(14) 0.0393(3) Uani 1 1 d . . . . .
N2 N 0.17792(19) 0.23546(19) 0.92421(13) 0.0225(3) Uani 1 1 d . . . . .
N1 N 0.5174(2) 0.3457(2) 0.70314(15) 0.0265(3) Uani 1 1 d . . . . .
C10 C 0.3840(2) 0.5162(2) 0.83262(18) 0.0271(3) Uani 1 1 d . . . . .
H10 H 0.4530 0.6110 0.8017 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2660(3) 0.5307(2) 0.91857(18) 0.0300(4) Uani 1 1 d . . . . .
H11 H 0.2539 0.6347 0.9459 0.036 Uiso 1 1 calc R U . . .
C9 C 0.3989(2) 0.3599(2) 0.79283(15) 0.0208(3) Uani 1 1 d . . . . .
C13 C 0.2917(2) 0.2206(2) 0.84044(16) 0.0219(3) Uani 1 1 d . . . . .
H13 H 0.2994 0.1142 0.8133 0.026 Uiso 1 1 calc R U . . .
C12 C 0.1664(2) 0.3884(2) 0.96333(17) 0.0267(3) Uani 1 1 d . . . . .
H12 H 0.0887 0.3990 1.0226 0.032 Uiso 1 1 calc R U . . .
C1 C 1.0681(2) 0.2450(2) 0.29756(16) 0.0247(3) Uani 1 1 d . . . . .
C8 C 0.6154(2) 0.2494(2) 0.69747(16) 0.0228(3) Uani 1 1 d . . . . .
C2 C 0.9492(2) 0.2490(2) 0.40097(15) 0.0222(3) Uani 1 1 d . . . . .
C5 C 0.7289(2) 0.2508(2) 0.59173(15) 0.0222(3) Uani 1 1 d . . . . .
C3 C 1.0005(3) 0.2237(3) 0.51899(17) 0.0317(4) Uani 1 1 d . . . . .
H3 H 1.1106 0.2086 0.5353 0.038 Uiso 1 1 calc R U . . .
C4 C 0.8885(3) 0.2211(3) 0.61216(17) 0.0322(4) Uani 1 1 d . . . . .
H4 H 0.9205 0.1992 0.6893 0.039 Uiso 1 1 calc R U . . .
C6 C 0.6767(3) 0.2755(3) 0.47373(17) 0.0295(4) Uani 1 1 d . . . . .
H6 H 0.5695 0.2952 0.4588 0.035 Uiso 1 1 calc R U . . .
C7 C 0.7852(3) 0.2708(3) 0.37829(17) 0.0308(4) Uani 1 1 d . . . . .
H7 H 0.7468 0.2825 0.2978 0.037 Uiso 1 1 calc R U . . .
H4A H 1.289(4) 0.132(3) 0.215(3) 0.046 Uiso 1 1 d . U . . .
H4B H 1.320(4) -0.012(3) 0.154(2) 0.046 Uiso 1 1 d . U . . .
H1N H 0.554(4) 0.422(3) 0.665(2) 0.046 Uiso 1 1 d . U . . .
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
_geom_angle_publ_flag
O1 Cd1 O1 180.0 2_755 . ?
O1 Cd1 N2 90.45(5) 2_755 2_656 ?
O1 Cd1 N2 89.55(5) . 2_656 ?
O1 Cd1 N2 89.55(5) 2_755 1_654 ?
O1 Cd1 N2 90.45(5) . 1_654 ?
N2 Cd1 N2 180.00(8) 2_656 1_654 ?
O1 Cd1 O4 86.84(5) 2_755 2_755 ?
O1 Cd1 O4 93.16(5) . 2_755 ?
N2 Cd1 O4 90.24(5) 2_656 2_755 ?
N2 Cd1 O4 89.76(5) 1_654 2_755 ?
O1 Cd1 O4 93.16(5) 2_755 . ?
O1 Cd1 O4 86.84(5) . . ?
N2 Cd1 O4 89.76(5) 2_656 . ?
N2 Cd1 O4 90.24(5) 1_654 . ?
O4 Cd1 O4 180.00(7) 2_755 . ?
C1 O1 Cd1 124.82(11) . . ?
Cd1 O4 H4A 99.0(15) . . ?
Cd1 O4 H4B 127.8(17) . . ?
H4A O4 H4B 107(2) . . ?
C13 N2 C12 119.21(14) . . ?
C13 N2 Cd1 120.83(11) . 1_456 ?
C12 N2 Cd1 119.95(10) . 1_456 ?
C8 N1 C9 125.50(14) . . ?
C8 N1 H1N 115.6(17) . . ?
C9 N1 H1N 116.8(17) . . ?
C11 C10 C9 119.49(15) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C12 C11 C10 118.95(16) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C10 C9 C13 118.45(14) . . ?
C10 C9 N1 118.89(14) . . ?
C13 C9 N1 122.64(14) . . ?
N2 C13 C9 121.83(15) . . ?
N2 C13 H13 119.1 . . ?
C9 C13 H13 119.1 . . ?
N2 C12 C11 122.06(15) . . ?
N2 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
O2 C1 O1 125.58(15) . . ?
O2 C1 C2 117.99(15) . . ?
O1 C1 C2 116.43(15) . . ?
O3 C8 N1 121.83(14) . . ?
O3 C8 C5 122.05(15) . . ?
N1 C8 C5 116.11(14) . . ?
C7 C2 C3 119.16(15) . . ?
C7 C2 C1 121.02(14) . . ?
C3 C2 C1 119.78(15) . . ?
C4 C5 C6 119.44(15) . . ?
C4 C5 C8 118.06(14) . . ?
C6 C5 C8 122.48(15) . . ?
C4 C3 C2 120.12(16) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.60(15) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C7 C6 C5 119.60(15) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C2 C7 C6 120.98(15) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.2899(12) 2_755 ?
Cd1 O1 2.2900(12) . ?
Cd1 N2 2.3139(13) 2_656 ?
Cd1 N2 2.3139(13) 1_654 ?
Cd1 O4 2.3425(13) 2_755 ?
Cd1 O4 2.3425(13) . ?
O1 C1 1.262(2) . ?
O2 C1 1.252(2) . ?
O4 H4A 0.93(3) . ?
O4 H4B 0.81(3) . ?
O3 C8 1.220(2) . ?
N2 C13 1.338(2) . ?
N2 C12 1.339(2) . ?
N2 Cd1 2.3139(13) 1_456 ?
N1 C8 1.358(2) . ?
N1 C9 1.410(2) . ?
N1 H1N 0.82(3) . ?
C10 C11 1.379(2) . ?
C10 C9 1.382(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(2) . ?
C11 H11 0.9300 . ?
C9 C13 1.391(2) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C1 C2 1.509(2) . ?
C8 C5 1.497(2) . ?
C2 C7 1.379(2) . ?
C2 C3 1.389(2) . ?
C5 C4 1.385(2) . ?
C5 C6 1.389(2) . ?
C3 C4 1.381(2) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C6 C7 1.387(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
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
O4 H4A O2 0.93(3) 1.79(3) 2.6919(19) 164(2) .
O4 H4B O3 0.81(3) 1.95(3) 2.7546(19) 171(2) 2_756
N1 H1N O2 0.82(3) 2.34(3) 3.086(2) 152(2) 2_766
