An ideal metal‒organic rhombic dodecahedron for highly efficient adsorption of dyes in an aqueous solution
He, Yuan-Chun; Yang, Jin; Kan, Wei-Qiu; Ma, Jian-Fang; CrystEngComm 15 (2013) 848–; doi:10.1039/c2ce26836a

data_7209192
_publ_section_title
;
 An ideal metal--organic rhombic dodecahedron for highly efficient
 adsorption of dyes in an aqueous solution
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              848
_journal_paper_doi               10.1039/c2ce26836a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C300 H327 Cu12 N9 O96'
_chemical_formula_sum            'C300 H327 Cu12 N9 O96'
_chemical_formula_weight         6357.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
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_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   41.110(5)
_cell_length_b                   41.110(5)
_cell_length_c                   31.944(8)
_cell_measurement_temperature    293(2)
_cell_volume                     46754(14)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       37
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_diffrn_reflns_number            79539
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.9126
_exptl_absorpt_correction_T_min  0.9010
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9918
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         0.320
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_refine_ls_number_reflns         18270
_refine_ls_number_restraints     147
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                3002
_reflns_number_total             18270
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2ce26836a.txt
_cod_data_source_block           cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        46754(13)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7209192