Metallo-supramolecular grid-type architectures for highly and selectively efficient adsorption of dyes in water
Qin, Xiao ting; zhang, guonan; gao, yanfei; liu, hou-ting; Du, Chunfang; Liu, Zhiliang; RSC Adv.  (2015) –; doi:10.1039/C5RA02183A

data_7220129
_publ_section_title
;
 Metallo-supramolecular grid-type architectures for highly and selectively
 efficient adsorption of dyes in water
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA02183A
_journal_year                    2015
_chemical_formula_sum            'C60 H49 Cu5.5 I2 N27 O5'
_chemical_formula_weight         1831.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-31 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.501(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.089(2)
_cell_length_b                   19.3049(14)
_cell_length_c                   30.127(3)
_cell_measurement_reflns_used    4865
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0870
_cell_measurement_theta_min      2.8970
_cell_volume                     13381(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1555
_diffrn_reflns_av_sigmaI/netI    0.1424
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            43158
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    2.712
_exptl_absorpt_correction_T_max  0.9478
_exptl_absorpt_correction_T_min  0.9231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7228
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.988
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         11794
_refine_ls_number_restraints     2862
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.1670
_refine_ls_R_factor_gt           0.1120
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0988P)^2^+888.6369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2648
_refine_ls_wR_factor_ref         0.3101
_reflns_number_gt                7128
_reflns_number_total             11794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra02183a2.cif
_cod_data_source_block           exp_3061
_cod_original_cell_volume        13382(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C60 H49 Cu5.50 I2 N27 O5'
_cod_database_code               7220129