A new Zn(ii) MOF assembled from metal‒organic cubes (MOCs) as a highly efficient adsorbent for cationic dyes
Siddique, Armeen; I., Mantasha; Rawat, Poonam; Singh, Ram Niwas; Shahid, M.; Trivedi, Sweta; Gautam, Anshu; Zeeshan, Mohd; CrystEngComm 23 (2021) 2316–2325; doi:10.1039/D0CE01577F

data_7242351
_publ_section_title
;
 A new Zn(ii) MOF assembled from metal--organic cubes (MOCs) as a highly
 efficient adsorbent for cationic dyes
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2316
_journal_page_last               2325
_journal_paper_doi               10.1039/D0CE01577F
_journal_volume                  23
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C28 H36 N6 O12 S4 Zn3, C2 H6 O S'
_chemical_formula_sum            'C30 H42 N6 O13 S5 Zn3'
_chemical_formula_weight         1051.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_Int_Tables_number      9
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-05-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-30 deposited with the CCDC.	2021-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.211(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3623(10)
_cell_length_b                   22.090(2)
_cell_length_c                   16.5066(13)
_cell_measurement_reflns_used    9645
_cell_measurement_temperature    100(2)
_cell_volume                     4305.8(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 0.9959
_diffrn_measured_fraction_theta_max 0.9959
_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  0.1186
_diffrn_reflns_av_unetI/netI     0.1062
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30056
_diffrn_reflns_theta_full        25.0496
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.965
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1315 before and 0.0724 after correction.
The Ratio of minimum to maximum transmission is 0.8261.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.6215
_exptl_crystal_description       block
_exptl_crystal_F_000             2159.0596
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.3123
_refine_diff_density_min         -1.4930
_refine_diff_density_rms         0.2524
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.47(6)
_refine_ls_d_res_high            0.8393
_refine_ls_d_res_low             9.0463
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0389
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    64
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7588
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.0389
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          3.0721
_refine_ls_shift/su_mean         0.0577
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1195P)^2^+112.3430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2270
_reflns_Friedel_coverage         0.993
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              26
_reflns_limit_k_min              -26
_reflns_limit_l_max              19
_reflns_limit_l_min              -19
_reflns_number_gt                6809
_reflns_number_total             7588
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0ce01577f2.cif
_cod_data_source_block           14aprac2m_a
_cod_depositor_comments          'Adding full bibliography for 7242351.cif.'
_cod_original_cell_volume        4305.8(7)
_cod_original_sg_symbol_Hall     ' C -2yc'
_cod_database_code               7242351
_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
2. Restrained distances
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C16(H16), C15(H15), C12(H12), C11(H11),
 C18(H18), C20(H20), C19(H19), C17(H17)
3.b Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c), C28(H28a,H28b,H28c), C30(H30a,H30b,H30c), C23(H23a,H23b,
 H23c), C24(H24a,H24b,H24c), C27(H27a,H27b,H27c), C25(H25a,H25b,H25c), C29(H29a,
 H29b,H29c), C26(H26a,H26b,H26c), C22(H22a,H22b,H22c)
;
_olex2_submission_special_instructions 'No special instructions were received'