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_4348163
_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         Ti4C88H210N8O32
_chemical_formula_sum            'C88 H120 N8 O32 Ti4'
_chemical_formula_weight         1993.52
_chemical_name_common            Ti(DOBDC)(cat)(DEAH)2
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   13.3677(8)
_cell_length_b                   16.8635(12)
_cell_length_c                   10.7622(6)
_cell_measurement_reflns_used    10636
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      17.66
_cell_measurement_theta_min      2.88
_cell_volume                     2426.1(3)
_computing_cell_refinement       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2930
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.66762
_diffrn_reflns_av_R_equivalents  0.1139
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            29561
_diffrn_reflns_theta_full        17.66
_diffrn_reflns_theta_max         17.66
_diffrn_reflns_theta_min         2.88
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  0.9960
_exptl_absorpt_correction_T_min  0.9802
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1384P)^2^+2.7934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.1987
_reflns_number_gt                772
_reflns_number_total             949
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic6b01060_si_004.cif
_cod_data_source_block           mg43
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               4348163