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_1564133
_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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0059P)^2^+4.7002P] where P=(Fo^2^+2Fc^2^)/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)
;