A new cadmium-doped titanium-oxo cluster with stable photocatalytic H2 evolution properties.
Liu, Jin-Xiu; Zeng, Xian-Chong; Zhang, Lei; Zhang, Jian; Dalton transactions (Cambridge, England : 2003) 45 (2016) 4501–4503; doi:10.1039/c6dt00333h

data_7038404
_publ_section_title
;
 A new cadmium-doped titanium-oxo cluster with stable photocatalytic H2
 evolution properties.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4501
_journal_page_last               4503
_journal_paper_doi               10.1039/c6dt00333h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C66 H102 Cd2 O30 Ti4'
_chemical_formula_sum            'C66 H122 Cd2 O30 Ti4'
_chemical_formula_weight         1812.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_space_group_name_Hall           '-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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-21 deposited with the CCDC.
2016-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                111.384(2)
_cell_angle_beta                 114.4280(10)
_cell_angle_gamma                98.357(4)
_cell_formula_units_Z            1
_cell_length_a                   14.1591(19)
_cell_length_b                   14.3016(19)
_cell_length_c                   15.0587(19)
_cell_measurement_reflns_used    6384
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5086
_cell_measurement_theta_min      3.1930
_cell_volume                     2422.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  Rigaku
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0754
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24844
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.8549
_exptl_absorpt_correction_T_min  0.7378
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.489
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         10884
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1622P)^2^+2.4737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2596
_refine_ls_wR_factor_ref         0.2679
_reflns_number_gt                8226
_reflns_number_total             10884
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00333h2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI SCAN' changed to
'multi-scan' according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038404.cif.
;
_cod_database_code               7038404