Engineered Fe3 triangle for the rapid and selective removal of aromatic cationic pollutants: complexity is not a necessity
Khan, M. Shahnawaz; Khalid, Mohd; Shahid, M.; RSC Advances 11 (2021) 2630–2642; doi:10.1039/D0RA09586A

data_7242152
_publ_section_title
;
 Engineered Fe3 triangle for the rapid and selective removal of aromatic
 cationic pollutants: complexity is not a necessity
;
_journal_issue                   5
_journal_name_full               'RSC Advances'
_journal_page_first              2630
_journal_page_last               2642
_journal_paper_doi               10.1039/D0RA09586A
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C50 H52 Fe3 O22'
_chemical_formula_sum            'C50 H52 Fe3 O22'
_chemical_formula_weight         1172.49
_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     direct
_audit_creation_date             2019-01-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-07 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.5590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0171(3)
_cell_length_b                   21.5310(7)
_cell_length_c                   20.7417(5)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.15
_cell_volume                     5361.4(3)
_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    'SIR97 (Burla et al.,  2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9985
_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  0.0469
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41020
_diffrn_reflns_theta_full        25.0489
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1021 before and 0.0570 after correction.
The Ratio of minimum to maximum transmission is 0.9040.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.4525
_exptl_crystal_description       block
_exptl_crystal_F_000             2429.6984
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.7137
_refine_diff_density_min         -0.4824
_refine_diff_density_rms         0.0763
_refine_ls_d_res_high            0.8393
_refine_ls_d_res_low             7.4651
_refine_ls_goodness_of_fit_ref   1.0608
_refine_ls_matrix_type           full
_refine_ls_number_constraints    43
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4743
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.0604
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0295P)^2^+15.8413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0792
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                4247
_reflns_number_total             4743
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0ra09586a2.cif
_cod_data_source_block           M98
_cod_database_code               7242152
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O10-H10
 0.85 with sigma of 0.01
 C27-H10
 1.895852 with sigma of 0.02
 Fe2-H10
 2.650546 with sigma of 0.02
3. Others
 Fixed Sof: H11b(0.5) H11a(0.5)
4.a Rotating group:
 O11(H11)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15), C16(H16),
 C21(H21), C22(H22), C23(H23), C24(H24)
4.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C12(H12a,H12b,H12c), C20(H20a,H20b,H20c), C27(H27a,H27b,H27c)
;
_olex2_submission_special_instructions 'No special instructions were received'