Relating structure and photoelectrochemical properties: electron injection by structurally and theoretically characterized transition metal-doped phenanthroline-polyoxotitanate nanoparticles.
Jarzembska, Katarzyna N.; Chen, Yang; Nasca, Justin N.; Trzop, Elżbieta; Watson, David F.; Coppens, Philip; Physical chemistry chemical physics : PCCP 16 (2014) 15792–15795; doi:10.1039/c4cp02509a

data_7216779
_publ_section_title
;
 Relating structure and photoelectrochemical properties: electron
 injection by structurally and theoretically characterized transition
 metal-doped phenanthroline-polyoxotitanate nanoparticles.
;
_journal_issue                   30
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              15792
_journal_page_last               15795
_journal_paper_doi               10.1039/c4cp02509a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C72 H128 Fe2 N4 O44 Ti17'
_chemical_formula_sum            'C72 H128 Fe2 N4 O44 Ti17'
_chemical_formula_weight         2679.5
_chemical_melting_point          ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.3320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5703(4)
_cell_length_b                   26.9767(7)
_cell_length_c                   25.2494(7)
_cell_measurement_reflns_used    202924
_cell_measurement_temperature    90
_cell_measurement_theta_max      28.846
_cell_measurement_theta_min      1.510
_cell_volume                     10540.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_diffrn_ambient_temperature      90
_diffrn_detector                 'APEX II CCD detector'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.92
_diffrn_measurement_device
;
 Bruker AXS Kappa APEX II Ultra diffractometer
;
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1232
_diffrn_reflns_av_unetI/netI     0.101
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            202924
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) 
 R.H. Blessing, (1989)
;
_diffrn_reflns_theta_full        27.76
_diffrn_reflns_theta_max         28.846
_diffrn_reflns_theta_min         1.510
_exptl_absorpt_coefficient_mu    1.556
_exptl_absorpt_correction_T_max  1.405
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.6879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5464
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.36
_refine_diff_density_min         -1.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.28
_refine_ls_goodness_of_fit_ref   1.77
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    98
_refine_ls_number_parameters     844
_refine_ls_number_reflns         25400
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.0173
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                12405
_reflns_number_total             25400
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c4cp02509a2.cif
_cod_data_source_block           Ti17Fe2Phen2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7216779.cif.
;
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_database_code               7216779