An anionic single-walled metal-organic nanotube with an armchair (3,3) topology as an extremely smart adsorbent for the effective and selective adsorption of cationic carcinogenic dyes.
Zhou, Yue; Yao, Shuo; Ma, Yali; Li, Guanghua; Huo, Qisheng; Liu, Yunling; Chemical communications (Cambridge, England) 54 (2018) 3006–3009; doi:10.1039/c8cc00542g

data_7121336
_publ_section_title
;
 An anionic single-walled metal-organic nanotube with an armchair (3,3)
 topology as an extremely smart adsorbent for the effective and selective
 adsorption of cationic carcinogenic dyes.
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3006
_journal_page_last               3009
_journal_paper_doi               10.1039/c8cc00542g
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C33 H45.50 N7.50 O11.50 Zn'
_chemical_formula_sum            'C33 H45.5 N7.5 O11.5 Zn'
_chemical_formula_weight         796.64
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-09-11 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
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_cell_length_b                   47.432(7)
_cell_length_c                   13.658(3)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      1.49
_cell_volume                     26611(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -56
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_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.49
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_exptl_absorpt_correction_type   empirical
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_exptl_crystal_density_diffrn    0.895
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0661
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1044P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1925
_reflns_number_gt                5270
_reflns_number_total             10467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc00542g2.cif
_cod_data_source_block           JLU-Liu48
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121336.cif.
;
_cod_original_cell_volume        26611(7)
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        'C33 H45.50 N7.50 O11.50 Zn'
_cod_database_code               7121336