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#$Date: 2021-07-13 12:48:01 +0300 (Tue, 13 Jul 2021) $
#$Revision: 267505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/41/1564133.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_1564133
loop_
_publ_author_name
'Kamal, Samrah'
'Khalid, Mohd'
'Shahnawaz Khan, M.'
'Shahid, M.'
'Ashafaq, Mo.'
'I., Mantasha'
'Shahwaz Ahmad, M.'
'Ahmad, Musheer'
'Faizan, Mohd'
'Ahmad, Shabbir'
_publ_section_title
;
 Synthesis, characterization and DFT studies of water stable Cd(II)
 metal--organic clusters with better adsorption property towards the
 organic pollutant in waste water
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119872
_journal_paper_doi               10.1016/j.ica.2020.119872
_journal_volume                  512
_journal_year                    2020
_chemical_formula_moiety         'C7 H9 Cd N O7, C7 H5 N O4'
_chemical_formula_sum            'C14 H14 Cd N2 O11'
_chemical_formula_weight         498.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 98.4950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0574(4)
_cell_length_b                   14.7045(7)
_cell_length_c                   12.2035(6)
_cell_measurement_reflns_used    6682
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      2.19
_cell_measurement_theta_min      22.21
_cell_volume                     1607.49(13)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_measured_fraction_theta_max 0.9982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25059
_diffrn_reflns_theta_full        24.9978
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.0604
_exptl_crystal_description       Block
_exptl_crystal_F_000             989.4282
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.3978
_refine_diff_density_min         -0.7427
_refine_diff_density_rms         0.1071
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             7.3522
_refine_ls_goodness_of_fit_ref   1.0818
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     265
_refine_ls_number_reflns         2834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0818
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0059P)²+4.7002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0497
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                2646
_reflns_number_total             2834
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ICA-2020-512-119872.cif
_cod_data_source_block           Cd2
_cod_database_code               1564133
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O5(H5a,H5b), O6(H6a,H6b)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C3(H3), C12(H12), C11(H11), C10(H10a)
2.c Idealised tetrahedral OH refined as rotating group:
 O8(H8), O10(H10)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-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_refinement_flags_posn
Cd1 Cd 0.58368(2) 0.584561(14) -0.097805(16) 0.00844(7) Uani 1.000000 .
O1 O 0.5778(2) 0.43141(13) -0.03916(15) 0.0094(4) Uani 1.000000 .
O2 O 0.7023(2) 0.35578(13) -0.15667(16) 0.0118(4) Uani 1.000000 .
O3 O 0.3523(2) 0.29276(13) 0.21995(16) 0.0121(4) Uani 1.000000 .
O4 O 0.3611(2) 0.14420(13) 0.25640(16) 0.0117(4) Uani 1.000000 .
O5 O 0.7610(2) 0.52791(14) -0.19207(16) 0.0129(4) Uani 1.000000 .
H5a H 0.7409(15) 0.5434(14) -0.2615(4) 0.0194(7) Uiso 1.000000 GR
H5b H 0.7557(18) 0.46883(14) -0.1927(17) 0.0194(7) Uiso 1.000000 GR
O6 O 0.3998(2) 0.53693(14) -0.23711(16) 0.0122(4) Uani 1.000000 .
H6a H 0.3130(3) 0.5545(14) -0.2225(10) 0.0183(7) Uiso 1.000000 GR
H6b H 0.3952(18) 0.47783(14) -0.2368(13) 0.0183(7) Uiso 1.000000 GR
N1 N 0.5160(3) 0.27601(16) 0.05856(19) 0.0082(5) Uani 1.000000 .
C1 C 0.6291(3) 0.35969(19) -0.0788(2) 0.0092(6) Uani 1.000000 .
C2 C 0.5984(3) 0.27085(19) -0.0238(2) 0.0092(6) Uani 1.000000 .
C3 C 0.6551(3) 0.1894(2) -0.0555(2) 0.0107(6) Uani 1.000000 .
H3 H 0.7121(3) 0.1875(2) -0.1148(2) 0.0129(7) Uiso 1.000000 R
C4 C 0.6280(3) 0.1109(2) 0.0002(2) 0.0127(6) Uani 1.000000 .
H4 H 0.6664(3) 0.0542(2) -0.0200(2) 0.0152(8) Uiso 1.000000 R
C5 C 0.5434(3) 0.1161(2) 0.0864(2) 0.0113(6) Uani 1.000000 .
H5 H 0.5241(3) 0.0632(2) 0.1266(2) 0.0136(7) Uiso 1.000000 R
C6 C 0.4881(3) 0.19957(19) 0.1123(2) 0.0085(6) Uani 1.000000 .
C7 C 0.3935(3) 0.2116(2) 0.2038(2) 0.0094(6) Uani 1.000000 .
O7 O 1.2016(2) 0.07253(14) -0.09126(17) 0.0169(5) Uani 1.000000 .
O8 O 1.1977(2) 0.22200(14) -0.12673(17) 0.0166(5) Uani 1.000000 .
H8 H 1.247(3) 0.2065(3) -0.1767(19) 0.0249(7) Uiso 1.000000 GR
O9 O 0.8804(2) 0.39689(15) 0.22325(17) 0.0173(5) Uani 1.000000 .
O10 O 0.9250(2) 0.42574(14) 0.05047(17) 0.0149(4) Uani 1.000000 .
H10 H 0.891(4) 0.4774(7) 0.0629(11) 0.0224(7) Uiso 1.000000 GR
O11 O 0.7881(3) 0.59458(15) 0.05355(18) 0.0124(5) Uani 1.000000 .
N2 N 1.0451(3) 0.25969(16) 0.03610(19) 0.0099(5) Uani 1.000000 .
C8 C 1.1675(3) 0.1507(2) -0.0717(2) 0.0107(6) Uani 1.000000 .
C9 C 1.0841(3) 0.1721(2) 0.0231(2) 0.0109(6) Uani 1.000000 .
C10 C 1.0535(3) 0.1023(2) 0.0927(2) 0.0134(6) Uani 1.000000 .
H10a H 1.0820(3) 0.0415(2) 0.0796(2) 0.0161(8) Uiso 1.000000 R
C11 C 0.9806(3) 0.1228(2) 0.1817(2) 0.0159(7) Uani 1.000000 .
H11 H 0.9593(3) 0.0765(2) 0.2314(2) 0.0190(8) Uiso 1.000000 R
C12 C 0.9394(3) 0.2119(2) 0.1966(2) 0.0142(6) Uani 1.000000 .
H12 H 0.8888(3) 0.2279(2) 0.2567(2) 0.0170(8) Uiso 1.000000 R
C13 C 0.9732(3) 0.2776(2) 0.1223(2) 0.0111(6) Uani 1.000000 .
C14 C 0.9232(3) 0.3737(2) 0.1374(2) 0.0121(6) Uani 1.000000 .
H11a H 0.750(5) 0.615(3) 0.107(4) 0.041(13) Uiso 1.000000 .
H11b H 0.839(4) 0.628(3) 0.037(3) 0.025(12) Uiso 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cd -0.80532 1.22853 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06939983368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O3 Cd1 O1 135.92(6) 3_665 3_665
O3 Cd1 O1 153.88(6) 3_665 .
O5 Cd1 O1 150.60(7) . 3_665
O5 Cd1 O1 81.55(7) . .
O5 Cd1 O3 73.41(7) . 3_665
O6 Cd1 O1 92.04(7) . 3_665
O6 Cd1 O1 83.56(7) . .
O6 Cd1 O3 89.16(7) . 3_665
O6 Cd1 O5 90.18(7) . .
N1 Cd1 O1 69.22(7) 3_665 3_665
N1 Cd1 O1 138.80(7) 3_665 .
N1 Cd1 O3 67.11(7) 3_665 3_665
N1 Cd1 O5 139.13(8) 3_665 .
N1 Cd1 O6 99.20(8) 3_665 .
O11 Cd1 O1 87.16(7) . 3_665
O11 Cd1 O1 82.87(7) . .
O11 Cd1 O3 101.27(8) . 3_665
O11 Cd1 O5 83.69(8) . .
O11 Cd1 O6 165.79(7) . .
O11 Cd1 N1 93.78(8) . 3_665
C1 O1 Cd1 118.61(17) . 3_665
C1 O1 Cd1 130.25(17) . .
C7 O3 Cd1 119.45(17) . 3_665
H5a O5 Cd1 109.6 . .
H5b O5 Cd1 109.2 . .
H5b O5 H5a 104.5 . .
H6a O6 Cd1 109.6 . .
H6b O6 Cd1 109.2 . .
H6b O6 H6a 104.5 . .
C2 N1 Cd1 118.83(18) . 3_665
C6 N1 Cd1 122.11(18) . 3_665
C6 N1 C2 119.0(2) . .
O2 C1 O1 126.6(3) . .
C2 C1 O1 116.4(2) . .
C2 C1 O2 117.1(2) . .
C1 C2 N1 116.3(2) . .
C3 C2 N1 122.1(3) . .
C3 C2 C1 121.6(2) . .
H3 C3 C2 120.42(16) . .
C4 C3 C2 119.2(3) . .
C4 C3 H3 120.42(17) . .
H4 C4 C3 120.52(17) . .
C5 C4 C3 119.0(3) . .
C5 C4 H4 120.52(17) . .
H5 C5 C4 120.62(17) . .
C6 C5 C4 118.8(3) . .
C6 C5 H5 120.62(16) . .
C5 C6 N1 122.1(2) . .
C7 C6 N1 115.5(2) . .
C7 C6 C5 122.5(2) . .
O4 C7 O3 124.8(3) . .
C6 C7 O3 115.7(2) . .
C6 C7 O4 119.5(3) . .
C8 O8 H8 109.5 . .
C14 O10 H10 109.5 . .
H11a O11 Cd1 105(3) . .
H11b O11 Cd1 106(3) . .
H11b O11 H11a 109(4) . .
C13 N2 C9 116.4(2) . .
O8 C8 O7 125.5(3) . .
C9 C8 O7 121.1(3) . .
C9 C8 O8 113.4(2) . .
C8 C9 N2 117.3(2) . .
C10 C9 N2 123.7(3) . .
C10 C9 C8 119.0(3) . .
H10a C10 C9 120.62(17) . .
C11 C10 C9 118.8(3) . .
C11 C10 H10a 120.62(18) . .
H11 C11 C10 120.69(18) . .
C12 C11 C10 118.6(3) . .
C12 C11 H11 120.69(18) . .
H12 C12 C11 120.54(18) . .
C13 C12 C11 118.9(3) . .
C13 C12 H12 120.54(17) . .
C12 C13 N2 123.7(3) . .
C14 C13 N2 118.0(3) . .
C14 C13 C12 118.3(3) . .
O10 C14 O9 125.2(3) . .
C13 C14 O9 120.5(3) . .
C13 C14 O10 114.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.3659(19) .
Cd1 O1 2.3898(18) 3_665
Cd1 O3 2.4633(19) 3_665
Cd1 O5 2.2678(19) .
Cd1 O6 2.306(2) .
Cd1 N1 2.318(2) 3_665
Cd1 O11 2.419(2) .
O1 C1 1.276(3) .
O2 C1 1.237(3) .
O3 C7 1.275(3) .
O4 C7 1.239(3) .
O5 H5a 0.8700 .
O5 H5b 0.8700 .
O6 H6a 0.8700 .
O6 H6b 0.8700 .
N1 C2 1.340(4) .
N1 C6 1.344(4) .
C1 C2 1.513(4) .
C2 C3 1.380(4) .
C3 H3 0.9500 .
C3 C4 1.380(4) .
C4 H4 0.9500 .
C4 C5 1.391(4) .
C5 H5 0.9500 .
C5 C6 1.380(4) .
C6 C7 1.514(4) .
O7 C8 1.223(4) .
O8 H8 0.8400 .
O8 C8 1.297(3) .
O9 C14 1.219(3) .
O10 H10 0.8400 .
O10 C14 1.310(4) .
O11 H11a 0.84(5) .
O11 H11b 0.73(4) .
N2 C9 1.352(4) .
N2 C13 1.343(4) .
C8 C9 1.505(4) .
C9 C10 1.386(4) .
C10 H10a 0.9500 .
C10 C11 1.385(4) .
C11 H11 0.9500 .
C11 C12 1.381(4) .
C12 H12 0.9500 .
C12 C13 1.390(4) .
C13 C14 1.503(4) .
