Efficient removal of methylene blue by water-stable anionic coordination polymer in aqueous media
Alp Arici, Tuğba; Şevik, Melike; Kavak, Enes; Kavak, Emrah; Arici, Mürsel; CrystEngComm 26 (2024) 4387–4394; doi:10.1039/D4CE00634H

data_7249102
_publ_section_title
;
 Efficient removal of methylene blue by water-stable anionic coordination
 polymer in aqueous media
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              4387
_journal_page_last               4394
_journal_paper_doi               10.1039/D4CE00634H
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C20 H10 Cd N2 O10'
_chemical_formula_sum            'C20 H10 Cd N2 O10'
_chemical_formula_weight         550.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-04-19
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;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2024-06-17 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                105.02
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_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
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_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
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_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69729
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
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_diffrn_reflns_theta_max         28.485
_diffrn_reflns_theta_min         2.913
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6276
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
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_refine_ls_extinction_coef       0.0038(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         8224
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_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0424P)^2^+2.5309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1083
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7180
_reflns_number_total             8224
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00634h2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7249102.cif.'
_cod_original_cell_volume        1642.2
_cod_database_code               7249102
_shelx_shelxl_version_number     2019/2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), C5(H5), C3(H3), C16(H16), C18(H18), C14(H14), C7(H7),
 C11(H11), C10(H10)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'