A photoactive {Ti16} metal–organic capsule: structural, photoelectrochemical and photocatalytic properties
Huang, Yang; Zou, Guo-Dong; Li, Hua-Min; Cui, Ying; Fan, Yang; New Journal of Chemistry 42 (2018) 14079–; doi:10.1039/C8NJ02992J

data_7057616
_publ_section_title
;
 A photoactive {Ti16} metal--organic capsule: structural,
 photoelectrochemical and photocatalytic properties
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14079
_journal_paper_doi               10.1039/C8NJ02992J
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C63 H76 O17 P4 Ti4'
_chemical_formula_sum            'C63 H76 O17 P4 Ti4'
_chemical_formula_weight         1420.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-07-25 deposited with the CCDC.
2018-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.617(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6584(5)
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_cell_length_c                   33.8431(12)
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_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.4890
_cell_measurement_theta_min      3.0800
_cell_volume                     6912.9(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1213
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            36582
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_max         26.000
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_diffrn_source                   'fine-focus sealed X-ray tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       block
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_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.709
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+9.7734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.2000
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9302
_reflns_number_total             13556
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           Ti4DPPA4
_cod_depositor_comments
'Adding full bibliography for 7057615--7057616.cif.'
_cod_database_code               7057616
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              53599