[Ti12In6O18(OOCC6H5)30]: a multifunctional hetero-polyoxotitanate nanocluster with high stability and visible photoactivity.
Liu, Shengjun; Hu, Wei; Nath, Jayanta Kr; Tong, Jing; Hou, Xudong; Liu, Wenlong; Yang, Jinlong; Liu, Bo; Dalton transactions (Cambridge, England : 2003) 46 (2017) 678–684; doi:10.1039/c6dt04261a

data_7041260
_publ_section_title
;
 [Ti12In6O18(OOCC6H5)30]: a multifunctional hetero-polyoxotitanate
 nanocluster with high stability and visible photoactivity.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              678
_journal_page_last               684
_journal_paper_doi               10.1039/c6dt04261a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C212 H159 In6 O78 Ti12'
_chemical_formula_sum            'C212 H159 In6 N O78 Ti12'
_chemical_formula_weight         5231.76
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-11-01
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2016.10.18 svn.r3347 for OlexSys, GUI svn.r3563)
;
_audit_update_record
;
2016-11-03 deposited with the CCDC.
2016-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   34.4795(17)
_cell_length_b                   34.4795(17)
_cell_length_c                   31.634(4)
_cell_measurement_reflns_used    9820
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.36
_cell_volume                     32569(5)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            95317
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.585
_diffrn_reflns_theta_min         1.457
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs; Bruker, 2003'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             15756
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         3.176
_refine_diff_density_min         -1.437
_refine_diff_density_rms         0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         8379
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0845P)^2^+84.6714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1576
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5955
_reflns_number_total             8379
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04261a2.cif
_cod_data_source_block           isj20150506b_0m
_cod_depositor_comments          'Adding full bibliography for 7041260.cif.'
_cod_database_code               7041260
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C1AA-C0AA
 1.45 with sigma of 0.001
 N3-C1AA
 1.1 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C24A) \\sim Ueq, Uanis(C25A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uiso(C1AA) = Uiso(C0AA) = Uiso(N3)
4. Rigid body (RIGU) restrains
 C9, C10, C1E, C1D, C19, C1F, O11, C18, O10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C23A, C28A, H28A, C27A, H27A, C26A, H26A, C25A, H25A, C24A, H24A, O11, C18, O10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: C23A(0.5) C28A(0.5) H28A(0.5) C27A(0.5) H27A(0.5) C26A(0.5)
 H26A(0.5) C25A(0.5) H25A(0.5) C24A(0.5) H24A(0.5) C9(0.5) C10(0.5) H10(0.5)
 C1E(0.5) H1E(0.5) C1D(0.5) H1D(0.5) C19(0.5) H19(0.5) C1F(0.5) H1F(0.5)
 C0AA(0.16667) H0AB(0.5) H0AA(0.5) H0AC(0.5) C1AA(0.16667) N3(0.16667)
6.a Aromatic/amide H refined with riding coordinates:
 C28A(H28A), C27A(H27A), C26A(H26A), C25A(H25A), C24A(H24A), C25(H25),
 C27(H27), C24(H24), C28(H28), C26(H26), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7),
  C8(H8), C10(H10), C1E(H1E), C1D(H1D), C19(H19), C1F(H1F), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C1A(H1A), C1B(H1B), C1C(H1C), C1G(H1G)
6.b Idealised Me refined as rotating group:
 C0AA(H0AB,H0AA,H0AC)
;
_shelx_res_checksum              39275
_shelx_shelxl_version_number     2016/5
_olex2_submission_original_sample_id Ti12In6
_olex2_submission_special_instructions 'No special instructions were received'