Exploring copper(i)-based dye-sensitized solar cells: a complementary experimental and TD-DFT investigation.
Bozic-Weber, Biljana; Chaurin, Valerie; Constable, Edwin C.; Housecroft, Catherine E.; Meuwly, Markus; Neuburger, Markus; Rudd, Jennifer A.; Schönhofer, Ewald; Siegfried, Liselotte; Dalton transactions (Cambridge, England : 2003) 41 (2012) 14157–14169; doi:10.1039/c2dt31159c

data_7020277
_publ_section_title
;
 Exploring copper(i)-based dye-sensitized solar cells: a complementary
 experimental and TD-DFT investigation.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14157
_journal_page_last               14169
_journal_paper_doi               10.1039/c2dt31159c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C100 H76 Cu1 N8 O3, F6 P, C H4 O, 2(H2 O)'
_chemical_formula_sum            'C101 H84 Cu F6 N8 O3 P'
_chemical_formula_weight         1666.32
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             12-01-03
_audit_creation_method           CRYSTALS_ver_14.23
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.1209(2)
_cell_length_b                   15.1209(2)
_cell_length_c                   18.2971(4)
_cell_measurement_reflns_used    8009
_cell_measurement_temperature    123
_cell_measurement_theta_max      32
_cell_measurement_theta_min      4
_cell_volume                     4183.48(12)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49103
_diffrn_reflns_theta_full        31.714
_diffrn_reflns_theta_max         31.714
_diffrn_reflns_theta_min         1.747
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0460
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         3509
_refine_ls_number_restraints     513
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.0084530
_refine_ls_shift/su_mean         0.0003181
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.231 0.211 0.800E-01
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1233
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0472
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                4386
_reflns_number_total             7090
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0453
_oxford_refine_ls_scale          0.08417(11)
_oxford_reflns_number_all        7074
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title 'bb164a_123k_0ma in P4/n'
_cod_data_source_file            c2dt31159c.txt
_cod_data_source_block           Cu_complex
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_atom_sites_solution_primary' value 'Direct' changed to
'direct' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_original_formula_sum        'C101 H84 Cu1 F6 N8 O3 P1'
_cod_database_code               7020277
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
RIDE C ( 2,X'S) H ( 21,X'S)
RIDE C ( 3,X'S) H ( 31,X'S)
RIDE C ( 4,X'S) H ( 41,X'S)
RIDE C ( 6,X'S) H ( 61,X'S)
RIDE C ( 7,X'S) H ( 71,X'S)
RIDE C ( 9,X'S) H ( 91,X'S)
RIDE C ( 10,X'S) H ( 101,X'S)
RIDE C ( 12,X'S) H ( 121,X'S)
RIDE C ( 13,X'S) H ( 131,X'S)
RIDE C ( 15,X'S) H ( 151,X'S)
RIDE C ( 16,X'S) H ( 161,X'S)
RIDE C ( 17,X'S) H ( 171,X'S)
RIDE C ( 18,X'S) H ( 181,X'S)
RIDE C ( 19,X'S) H ( 191,X'S)
RIDE C ( 21,X'S) H ( 211,X'S)
RIDE C ( 22,X'S) H ( 221,X'S)
RIDE C ( 23,X'S) H ( 231,X'S)
RIDE C ( 24,X'S) H ( 241,X'S)
RIDE C ( 25,X'S) H ( 251,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
REM PF6
DIST 0.0, 0.01 = MEAN
CONT P(1) TO F(1) P(1) TO F(2) P(1) TO F(3)
ANGLE 90, 0.01 =
CONT F(1) TO P(1) TO F(2) F(1) TO P(1) TO F(3)
CONT F(2) TO P(1) TO F(3)
VIBRA 0.0,0.01 =
CONT P(1) TO F(1) P(1) TO F(2) P(1) TO F(3)
U(IJ)'S 0.0,0.02 =
CONT P(1) TO F(1) P(1) TO F(2) P(1) TO F(3)
REM SOLVENT
VIBRA 0.0,0.01 =
CONT O(1) TO C(26) O(1) TO O(2) O(1) TO O(3) O(1) TO O(4)
CONT C(26) TO O(2) C(26) TO O(3) C(26) TO O(4)
CONT O(2) TO O(3) O(2) TO O(4)
CONT O(3) TO O(4)
U(IJ)'S 0.0,0.02 =
CONT O(1) TO C(26) O(1) TO O(2) O(1) TO O(3) O(1) TO O(4)
CONT C(26) TO O(2) C(26) TO O(3) C(26) TO O(4)
CONT O(2) TO O(3) O(2) TO O(4)
CONT O(3) TO O(4)
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
REM SHIFTLIMIT START (DO NOT REMOVE THIS LINE)
LIMIT 0.00100000 U[ISO]
LIMIT 0.00100000 X
LIMIT 0.00100000 Y
LIMIT 0.00100000 Z
LIMIT 0.00100000 U[11]
LIMIT 0.00100000 U[22]
LIMIT 0.00100000 U[33]
LIMIT 0.00100000 U[12]
LIMIT 0.00100000 U[13]
LIMIT 0.00100000 U[23]
LIMIT 0.00100000 OCC
REM SHIFTLIMIT END (DO NOT REMOVE THIS LINE)
END
;