Efficient and selective adsorption and separation of methylene blue (MB) from mixture of dyes in aqueous environment employing a Cu(II) based metal organic framework
I., Mantasha; Saleh, Hatem A.M.; Qasem, Khalil M.A.; Shahid, M.; Mehtab, Mohd; Ahmad, Musheer; Inorganica Chimica Acta 511 (2020) 119787–; doi:10.1016/j.ica.2020.119787

data_1564168
_publ_section_title
;
 Efficient and selective adsorption and separation of methylene blue (MB)
 from mixture of dyes in aqueous environment employing a Cu(II) based
 metal organic framework
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119787
_journal_paper_doi               10.1016/j.ica.2020.119787
_journal_volume                  511
_journal_year                    2020
_chemical_formula_moiety         'C18 H13 Cu2 O15, 2(H2 O)'
_chemical_formula_sum            'C18 H17 Cu2 O17'
_chemical_formula_weight         632.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 97.669(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7174(11)
_cell_length_b                   11.3008(11)
_cell_length_c                   24.068(2)
_cell_measurement_reflns_used    3092
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.81
_cell_volume                     2080.3(4)
_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 0.9995
_diffrn_measured_fraction_theta_max 0.9995
_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  0.1024
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            11048
_diffrn_reflns_theta_full        25.0397
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    2.140
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1748 before and 0.0731 after correction.
The Ratio of minimum to maximum transmission is 0.5585.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.0191
_exptl_crystal_description       block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.5309
_refine_diff_density_min         -0.9628
_refine_diff_density_rms         0.1359
_refine_ls_d_res_high            0.8396
_refine_ls_d_res_low             6.3341
_refine_ls_goodness_of_fit_ref   1.0898
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    15
_refine_ls_number_parameters     170
_refine_ls_number_reflns         1841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0898
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0400P)^2^+5.9387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1060
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                1567
_reflns_number_total             1841
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ICA-2020-511-119787.cif
_cod_data_source_block           24octd
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               1564168
_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. Others
 Fixed Sof: H8(0.5)
3.a Free rotating group:
 O8(H8,O9,H9a,H9b)
3.b Rotating group:
 O7(H7a,H7b)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3a), C7(H7), C6(H6)
3.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;