Designed sol-gel precursors for atomically dispersed Nb and Pb within TiO<sub>2</sub> as catalysts for dihydroxyacetone transformation.
Neto, Antonio de Brito Santiago; Alves da Cruz, Márcia Gabriely; Jeanneau, Erwann; Oliveira, Alcineia Conceição; Essayem, Nadine; Mishra, Shashank; Dalton transactions (Cambridge, England : 2003) 50 (2021) 1604–1609; doi:10.1039/d0dt03726e

data_7706424
_publ_section_title
;
 Designed sol-gel precursors for atomically dispersed Nb and Pb within
 TiO<sub>2</sub> as catalysts for dihydroxyacetone transformation.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1604
_journal_page_last               1609
_journal_paper_doi               10.1039/d0dt03726e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         '2(C18 H42 N2 O8 Ti2), C2 H6 O'
_chemical_formula_sum            'C38 H90 N4 O17 Ti4'
_chemical_formula_weight         1066.62
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2017-06-27 deposited with the CCDC.	2021-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                78.159(3)
_cell_angle_beta                 80.220(3)
_cell_angle_gamma                79.813(3)
_cell_formula_units_Z            1
_cell_length_a                   9.7305(3)
_cell_length_b                   10.3706(4)
_cell_length_c                   13.6626(5)
_cell_measurement_reflns_used    8324
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.0180
_cell_measurement_theta_min      4.0340
_cell_volume                     1315.27(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 10.4678
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27521
_diffrn_reflns_theta_full        26.620
_diffrn_reflns_theta_max         29.828
_diffrn_reflns_theta_min         3.164
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.558
_exptl_crystal_size_mid          0.318
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.96
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0280
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         6645
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.0004664
_refine_ls_shift/su_mean         0.0000208
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.06P)^2^ + 3.40P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1635
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1635
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                5197
_reflns_number_total             6645
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.11
_oxford_diffrn_Wilson_scale      0.07
_oxford_refine_ls_r_factor_ref   0.0781
_oxford_refine_ls_scale          4.60(9)
_oxford_reflns_number_all        6645
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            d0dt03726e2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7706424--7706426.cif.'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7706424