Synthesis, characterization and DFT studies of water stable Cd(II) metal‒organic clusters with better adsorption property towards the organic pollutant in waste water
Kamal, Samrah; Khalid, Mohd; Shahnawaz Khan, M.; Shahid, M.; Ashafaq, Mo.; I., Mantasha; Shahwaz Ahmad, M.; Ahmad, Musheer; Faizan, Mohd; Ahmad, Shabbir; Inorganica Chimica Acta 512 (2020) 119872–; doi:10.1016/j.ica.2020.119872

data_1564134
_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         'C28 H30 Cd4 Cl2 N4 O24, 2(H2 O)'
_chemical_formula_sum            'C28 H34 Cd4 Cl2 N4 O26'
_chemical_formula_weight         1363.14
_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_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_cell_angle_alpha                70.2240(10)
_cell_angle_beta                 80.4370(10)
_cell_angle_gamma                70.2040(10)
_cell_formula_units_Z            1
_cell_length_a                   8.7148(3)
_cell_length_b                   10.8555(3)
_cell_length_c                   12.0902(4)
_cell_measurement_reflns_used    7803
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.17
_cell_volume                     1011.00(6)
_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 0.9980
_diffrn_measured_fraction_theta_max 0.9980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15901
_diffrn_reflns_theta_full        24.9991
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.309
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1697 before and 0.0848 after correction.
The Ratio of minimum to maximum transmission is 0.6818.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    2.2388
_exptl_crystal_description       block
_exptl_crystal_F_000             661.4591
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.5945
_refine_diff_density_min         -1.1336
_refine_diff_density_rms         0.2022
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             6.8322
_refine_ls_goodness_of_fit_ref   1.1000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    28
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1000
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0183P)^2^+5.2408P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0983
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              12
_reflns_limit_k_min              -11
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3091
_reflns_number_total             3559
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ICA-2020-512-119872.cif
_cod_data_source_block           11apra_0m
_cod_database_code               1564134
_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 Free rotating group:
 O1W(H1Wa,H1Wb)
2.b Rotating group:
 O10(H10a,H10b), O11(H11a,H11b), O12(H12a,H12b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12)
2.d Tetrahedral OH refined with riding coordinates:
 O4(H4a), O6(H6)
;