Calix[4]arene amine modified silica : From fundamentals to new recyclable materials for the removal of chlorophenoxy acids from water
Danil de Namor, Angela F.; ZVIETCOVICH-GUERRA, JORGE A; VILLANUEVA, JOSE A; Piro, Oscar E.; WEBB, OLIVER A; EL GAMOUZ, ABDELAZIZ; ABOU HAMDAN, WEAM; Castellano, Eduardo Ernesto; RSC Adv.  (2015) –; doi:10.1039/C5RA02551F

data_7219951
_publ_section_title
;
 Calix[4]arene amine modified silica : From fundamentals to new recyclable
 materials for the removal of chlorophenoxy acids from water
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA02551F
_journal_year                    2015
_chemical_formula_sum            'C72 H96 Cl4 N2 O11'
_chemical_formula_weight         1307.31
_chemical_name_systematic
; 
5,11,17,23-tetra-tert-butyl[25,27-dihydroxy-26,28-bis(diethylamineH)ethoxy]
calix[4]arene bis[2,4-dichlorophenoxyacetate] monohydrate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-07-14 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.2560(10)
_cell_length_b                   14.1710(10)
_cell_length_c                   24.7190(10)
_cell_measurement_reflns_used    35991
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.73
_cell_measurement_theta_min      2.84
_cell_volume                     7230.0(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf-Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35991
_diffrn_reflns_theta_full        22.73
_diffrn_reflns_theta_max         22.73
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.9869
_exptl_absorpt_correction_T_min  0.9488
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     842
_refine_ls_number_reflns         9710
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0770P)^2^+4.5492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                7142
_reflns_number_total             9710
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5ra02551f2.cif
_cod_data_source_block           s97
_cod_original_cell_volume        7230.0(7)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7219951