Synthesis and photocatalytic H2 evolution properties of four titanium-oxo-clusters based on a cyclohex-3-ene-1-carboxylate ligand.
Gao, Mei-Yan; Chen, Shumei; Hu, Lan-Xia; Zhang, Lei; Zhang, Jian; Dalton transactions (Cambridge, England : 2003)  (2017) –; doi:10.1039/c7dt00627f

data_7043804
_publ_section_title
;
 Synthesis and photocatalytic H2 evolution properties of four
 titanium-oxo-clusters based on a cyclohex-3-ene-1-carboxylate ligand.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/c7dt00627f
_journal_year                    2017
_chemical_formula_sum            'C60 H96 O24 Ti6'
_chemical_formula_weight         1488.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-18 deposited with the CCDC.
2017-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.763(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.1484(3)
_cell_length_b                   18.4303(4)
_cell_length_c                   14.8673(3)
_cell_measurement_reflns_used    6066
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.1750
_cell_measurement_theta_min      3.3300
_cell_volume                     3595.01(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14468
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.609
_diffrn_reflns_theta_min         3.825
_exptl_absorpt_coefficient_mu    6.017
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22847
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.421
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7157
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0849P)^2^+2.2657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1483
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5913
_reflns_number_total             7157
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00627f2.cif
_cod_data_source_block           PTC92
_cod_original_cell_volume        3595.02(14)
_cod_database_code               7043804
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              50079