Molecular Insight into the Mode-of-action of Phosphonate Monolayers as Active Functions of Hybrid Metal Oxide Adsorbents. Case study in Sequestration of Rare Earth Elements
Seisenbaeva, Gulaim A.; Melnyk, Inna V.; Hedin, Niklas; Chen, Yang; Eriksson, Philip; Trzop, Elzbieta; Zub, Yuriy L.; Kessler, Vadim G.; RSC Adv.  (2015) –; doi:10.1039/C4RA15531A

data_7219710
_publ_section_title
;
 Molecular Insight into the Mode-of-action of Phosphonate Monolayers as
 Active Functions of Hybrid Metal Oxide Adsorbents. Case study in
 Sequestration of Rare Earth Elements
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA15531A
_journal_year                    2015
_chemical_formula_moiety         'C28 H69 O16 P Ti4'
_chemical_formula_sum            'C28 H69 O16 P Ti4'
_chemical_formula_weight         884.40
_chemical_melting_point          ?
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_update_record
;
2014-10-13 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                80.035(4)
_cell_angle_beta                 89.067(5)
_cell_angle_gamma                63.258(4)
_cell_formula_units_Z            2
_cell_length_a                   10.7705(12)
_cell_length_b                   11.6006(12)
_cell_length_c                   20.017(2)
_cell_measurement_reflns_used    8415
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.42
_cell_volume                     2194.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       '\w and \f 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  0.0347
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30578
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         2.001
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.8700
_exptl_absorpt_correction_T_min  0.8319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
The semi-empirical multiscan method of R.H. Blessing, (1995) 
implemented in SADABS (Bruker) was used for absorption correction.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     735
_refine_ls_number_reflns         9504
_refine_ls_number_restraints     149
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1058P)^2^+1.7847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.1982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6127
_reflns_number_total             9504
_reflns_threshold_expression     'I > 4\s(I)'
_cod_data_source_file            c4ra15531a2.cif
_cod_data_source_block           Ti4PO3CCDC1027996
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3086 2015-02-26 13:12:21Z robertas 
;
_cod_database_code               7219710
_shelx_estimated_absorpt_t_max   0.870
_shelx_estimated_absorpt_t_min   0.832