A two dimensional Co(II) metal‒organic framework with bey topology for excellent dye adsorption and separation: Exploring kinetics and mechanism of adsorption
Saleh, Hatem A.M.; Mantasha, I.; Qasem, Khalil M.A.; Shahid, M.; Akhtar, Muhammad Nadeem; AlDamen, Murad A.; Ahmad, Musheer; Inorganica Chimica Acta 512 (2020) 119900–; doi:10.1016/j.ica.2020.119900

data_1564132
_publ_section_title
;
 A two dimensional Co(II) metal--organic framework with bey topology for
 excellent dye adsorption and separation: Exploring kinetics and mechanism
 of adsorption
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119900
_journal_paper_doi               10.1016/j.ica.2020.119900
_journal_volume                  512
_journal_year                    2020
_chemical_formula_moiety         'C6 H5 Cl Co N'
_chemical_formula_sum            'C6 H5 Cl Co N'
_chemical_formula_weight         185.50
_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                 95.551(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.7418(2)
_cell_length_b                   15.0487(10)
_cell_length_c                   10.7259(7)
_cell_measurement_reflns_used    5614
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.71
_cell_volume                     601.13(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 0.9972
_diffrn_measured_fraction_theta_max 0.9972
_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  0.0449
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8986
_diffrn_reflns_theta_full        25.0477
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    3.181
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1104 before and 0.0564 after correction.
The Ratio of minimum to maximum transmission is 0.8522.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.0495
_exptl_crystal_description       block
_exptl_crystal_F_000             370.0747
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.5517
_refine_diff_density_min         -0.6360
_refine_diff_density_rms         0.1054
_refine_ls_d_res_high            0.8394
_refine_ls_d_res_low             6.1502
_refine_ls_goodness_of_fit_ref   1.0523
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    10
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0523
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+1.9534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0744
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              4
_reflns_limit_h_min              -4
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                1004
_reflns_number_total             1068
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ICA-2020-512-119900.cif
_cod_data_source_block           HAM43_0m_a
_cod_original_cell_volume        601.13(7)
_cod_database_code               1564132
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C004(H004), C006(H006), C007(H007), C008(H008), C009(H009)
;