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_7220128
_publ_section_title
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 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            'C382 H222 Cl12 Cu30 N180 O48'
_chemical_formula_weight         10432.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                105.080(7)
_cell_angle_beta                 102.600(7)
_cell_angle_gamma                98.885(8)
_cell_formula_units_Z            1
_cell_length_a                   18.962(10)
_cell_length_b                   22.560(12)
_cell_length_c                   26.860(14)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7050
_cell_measurement_theta_min      2.7910
_cell_volume                     10552(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0891
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            147484
_diffrn_reflns_theta_full        28.83
_diffrn_reflns_theta_max         28.83
_diffrn_reflns_theta_min         0.82
_exptl_absorpt_coefficient_mu    1.641
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5218
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         2.900
_refine_diff_density_min         -1.708
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3029
_refine_ls_number_reflns         53368
_refine_ls_number_restraints     12648
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1828
_refine_ls_R_factor_gt           0.0939
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2708
_refine_ls_wR_factor_ref         0.3489
_reflns_number_gt                26119
_reflns_number_total             53368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra02183a2.cif
_cod_data_source_block           20130529_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7220128