Deep Eutectic-Solvothermal Synthesis of Titanium-Oxo Clusters Protected by π-Conjugate Chromophores
Narayanam, Nagaraju; Fang, Wei-Hui; Chintakrinda, Kalpana; Zhang, Lei; Zhang, Jian; Chem. Commun.  (2017) –; doi:10.1039/C7CC04388K

data_7120344
_publ_section_title
;
 Deep Eutectic-Solvothermal Synthesis of Titanium-Oxo Clusters Protected
 by \p-Conjugate Chromophores
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC04388K
_journal_year                    2017
_chemical_formula_sum            'C150 H114 Cl2 N12 O24 P2 Ti6'
_chemical_formula_weight         2888.77
_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-2014/7
_audit_update_record
;
2017-05-05 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                93.508(2)
_cell_angle_beta                 101.316(2)
_cell_angle_gamma                103.043(2)
_cell_formula_units_Z            1
_cell_length_a                   14.8885(4)
_cell_length_b                   15.2403(4)
_cell_length_c                   15.9842(3)
_cell_measurement_reflns_used    11314
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1550
_cell_measurement_theta_min      3.8590
_cell_volume                     3443.46(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23460
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.166
_diffrn_reflns_theta_min         3.892
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    4.024
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             1486
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.362
_refine_diff_density_min         -2.375
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.499
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         12845
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.503
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.1029
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3126
_refine_ls_wR_factor_ref         0.3403
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10845
_reflns_number_total             12845
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc04388k2.cif
_cod_data_source_block           PTC-62
_cod_database_code               7120344
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              22758