Schiff base tailed silatranes for the fabrication of functionalized silica based magnetic nano-cores possessing active sites for the adsorption of copper ions
Mutneja, Ruchi; Singh, Raghubir; Kaur, Varinder; Wagler, Jörg; Fels, Sabine; Kroke, Edwin; New J. Chem. 40 (2016) 1640–; doi:10.1039/C5NJ02287H

data_7055222
_publ_section_title
;
 Schiff base tailed silatranes for the fabrication of functionalized
 silica based magnetic nano-cores possessing active sites for the
 adsorption of copper ions
;
_journal_issue                   2
_journal_name_full               'New J. Chem.'
_journal_page_first              1640
_journal_paper_doi               10.1039/C5NJ02287H
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C23 H30 N2 O5 Si, 0.15(H2 O)'
_chemical_formula_sum            'C23 H30.3 N2 O5.15 Si'
_chemical_formula_weight         445.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
;
2015-11-13 deposited with the CCDC.
2015-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.095(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7352(6)
_cell_length_b                   13.3873(5)
_cell_length_c                   16.2758(10)
_cell_measurement_reflns_used    18967
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.46
_cell_volume                     2302.9(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'CIFTAB (Sheldrick)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS-2T'
_diffrn_measurement_method       'omega 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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22920
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.9935
_exptl_absorpt_correction_T_min  0.9579
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XShape
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       piece
_exptl_crystal_F_000             950
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5020
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0440P)^2^+0.8902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                4168
_reflns_number_total             5020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj02287h1.cif
_cod_data_source_block           varka_r6_01
_cod_depositor_comments
'Adding full bibliography for 7055220--7055222.cif.'
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C23 H30.30 N2 O5.15 Si'
_cod_database_code               7055222