Investigating the Case of Titanium(IV) Carboxyphenolate Photoactive Coordination Polymers.
Assi, Hala; Pardo Pérez, Laura C; Mouchaham, Georges; Ragon, Florence; Nasalevich, Maxim; Guillou, Nathalie; Martineau, Charlotte; Chevreau, Hubert; Kapteijn, Freek; Gascon, Jorge; Fertey, Pierre; Elkaim, Erik; Serre, Christian; Devic, Thomas; Inorganic chemistry 55 (2016) 7192–7199; doi:10.1021/acs.inorgchem.6b01060

data_4348164
_publ_section_title
;
 Investigating the Case of Titanium(IV) Carboxyphenolate Photoactive
 Coordination Polymers.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7192
_journal_page_last               7199
_journal_paper_doi               10.1021/acs.inorgchem.6b01060
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
'(Ti 4+)2 (O 2-) (C8H2O6 4-)2 (H2O)2 , (N2C4H12)(H2O)2'
_chemical_formula_sum            'C20 H24 N2 O17 Ti2'
_chemical_formula_weight         660.17
_chemical_name_mineral           MIL-169
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                75.8518(4)
_cell_angle_beta                 82.3596(4)
_cell_angle_gamma                76.9343(6)
_cell_formula_units_Z            1
_cell_length_a                   8.10511(5)
_cell_length_b                   8.15098(5)
_cell_length_c                   9.90029(6)
_cell_measurement_temperature    293
_cell_volume                     615.706(7)
_computing_molecular_graphics    DIAMOND
_computing_structure_refinement  TOPAS
_computing_structure_solution    'EXPO and TOPAS'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  '21 perfect crystal Si(111) multi-analyzer'
_diffrn_radiation_monochromator  'Si(111) double monochromator'
_diffrn_radiation_type           'X-ray synchrotron'
_diffrn_radiation_wavelength     0.7261
_diffrn_source                   Synchrotron
_exptl_crystal_colour            red
_pd_meas_2theta_range_inc        0.002
_pd_meas_2theta_range_max        50.000
_pd_meas_2theta_range_min        3.000
_pd_proc_2theta_range_inc        0.002
_pd_proc_2theta_range_max        50.000
_pd_proc_2theta_range_min        3.000
_pd_proc_ls_background_function
'Chebychev polynomial and one additional peak'
_pd_proc_ls_profile_function
'Stephens model and Pseudo-Voigt Thompson-Cox-Hastings function'
_pd_proc_ls_prof_R_factor        0.072
_pd_proc_ls_prof_wR_factor       0.096
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   3.53
_refine_ls_number_reflns         2087
_refine_ls_number_restraints     7
_refine_ls_R_I_factor            0.050
_cod_data_source_file            ic6b01060_si_003.cif
_cod_data_source_block           MIL-169
_cod_original_cell_volume        615.707(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C20 N2 H24 O17 Ti2'
_cod_database_code               4348164
_refine_ls_number_structural_parameters 34
_refine_ls_number_profile_parameters 37