Cationic dye adsorption and separation at discrete molecular level: first example of an iron cluster with rapid and selective adsorption of methylene blue from aqueous system
Akhtar, Muhammad Nadeem; I., Mantasha; Shahid, M.; AlDamen, Murad A.; Khalid, Muhammad; Akram, Muhammad; New Journal of Chemistry 45 (2021) 1415–1422; doi:10.1039/D0NJ05242F

data_7060139
_publ_section_title
;
 Cationic dye adsorption and separation at discrete molecular level: first
 example of an iron cluster with rapid and selective adsorption of
 methylene blue from aqueous system
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1415
_journal_page_last               1422
_journal_paper_doi               10.1039/D0NJ05242F
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C50 H96 Fe6 N10 O22'
_chemical_formula_sum            'C50 H96 Fe6 N10 O22'
_chemical_formula_weight         1524.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-08-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-23 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.410(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.1603(6)
_cell_length_b                   22.0801(10)
_cell_length_c                   14.1151(6)
_cell_measurement_reflns_used    9632
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.35
_cell_volume                     3456.5(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37458
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.532
_diffrn_reflns_theta_min         2.395
_exptl_absorpt_coefficient_mu    1.301
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6656
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0805 before and 0.0542 after correction.
The Ratio of minimum to maximum transmission is 0.8927.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         7935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+3.2263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5843
_reflns_number_total             7935
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05242f2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7060139.cif.'
_cod_database_code               7060139
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.916
_shelx_estimated_absorpt_t_min   0.780
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Fe1) = Uanis(Fe1X)
Uanis(Fe2) = Uanis(Fe2X)
Uanis(Fe3) = Uanis(Fe3X)
3. Others
 Sof(Fe2X)=Sof(Fe3X)=Sof(Fe1X)=1-FVAR(1)
 Sof(Fe1)=Sof(Fe2)=Sof(Fe3)=FVAR(1)
4.a Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_olex2_submission_special_instructions 'No special instructions were received'