Electron Injection from Copper Diimine Sensitizers into TiO2: Structural Effects and Their Implications for Solar Energy Conversion Devices.
Mara, Michael W.; Bowman, David N.; Buyukcakir, Onur; Shelby, Megan L.; Haldrup, Kristoffer; Huang, Jier; Harpham, Michael R.; Stickrath, Andrew B.; Zhang, Xiaoyi; Stoddart, J. Fraser; Coskun, Ali; Jakubikova, Elena; Chen, Lin X.; Journal of the American Chemical Society 137 (2015) 9670–9684; doi:10.1021/jacs.5b04612

data_4124182
_publ_section_title
;
 Electron Injection from Copper Diimine Sensitizers into TiO2: Structural
 Effects and Their Implications for Solar Energy Conversion Devices.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9670
_journal_page_last               9684
_journal_paper_doi               10.1021/jacs.5b04612
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C74 H62 Cu N4 O10, 5(C H4 O), Cl '
_chemical_formula_sum            'C79 H82 Cl Cu N4 O15'
_chemical_formula_weight         1426.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 94.913(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7999(6)
_cell_length_b                   15.1536(8)
_cell_length_c                   36.6934(18)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.05
_cell_measurement_theta_min      2.42
_cell_volume                     7091.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11881
_diffrn_reflns_theta_full        65.29
_diffrn_reflns_theta_max         65.29
_diffrn_reflns_theta_min         2.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_T_max  0.7525
_exptl_absorpt_correction_T_min  0.5974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs, Bruker'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
 Diffuse, disordered solvent molecules could not be adequately modeled.  The
 bypass procedure in Platon (Spek, 1990) was used to remove the electronic
 contribution from these solvents. The total potential solvent accessible void
 volume was 111.0 Ang^3^ and the electron count / cell = 46. As the exact
 solvent content is not known, the reported formula reflects only the atoms
 used in the refinement.

;
_refine_diff_density_max         2.382
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     933
_refine_ls_number_reflns         11881
_refine_ls_number_restraints     965
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1582
_refine_ls_R_factor_gt           0.1436
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0553P)^2^+110.3834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3309
_refine_ls_wR_factor_ref         0.3362
_reflns_number_gt                9859
_reflns_number_total             11881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b04612_si_002.cif
_cod_data_source_block           n1452
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4124182.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4124182