Bio-compatible fluorescent nano TiO materials prepared from titanium-oxo-cluster precursors
Liu, Pei-Yi; Cui, Li-Na; Yang, Lei; Shu, Xian-Ping; Zhu, Qin-Yu; Dai, Jie; Chemical Communications  (2019) –; doi:10.1039/C9CC06235A

data_7124243
_publ_section_title
;
 Bio-compatible fluorescent nano TiO materials prepared from
 titanium-oxo-cluster precursors
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC06235A
_journal_year                    2019
_chemical_formula_sum            'C64 H86 N2 O20 Ti4'
_chemical_formula_weight         1394.94
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-08-08 deposited with the CCDC.    2019-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                64.27(3)
_cell_angle_beta                 79.31(3)
_cell_angle_gamma                78.76(3)
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_cell_length_a                   12.740(3)
_cell_length_b                   12.982(3)
_cell_length_c                   13.026(3)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.9
_cell_measurement_theta_min      1.7
_cell_volume                     1891.1(9)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
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_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_l_max       15
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_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.198
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8690
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       Prism
_exptl_crystal_F_000             732
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     397
_refine_ls_number_reflns         6507
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0871
_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^)+(0.0903P)^2^+1.2039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2014
_refine_ls_wR_factor_ref         0.2157
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5076
_reflns_number_total             6507
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc06235a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7124243
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              95753
_shelx_fab_checksum              42604