Exploring simple ancillary ligands in copper-based dye-sensitized solar cells: effects of a heteroatom switch and of co-sensitization
Malzner, Frederik J.; Prescimone, Alessandro; Constable, Edwin C.; Housecroft, Catherine E.; Willgert, Markus; Journal of Materials Chemistry A 5 (2017) 4671–; doi:10.1039/C6TA10947K

data_7236411
_publ_section_title
;
 Exploring simple ancillary ligands in copper-based dye-sensitized solar
 cells: effects of a heteroatom switch and of co-sensitization
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              4671
_journal_paper_doi               10.1039/C6TA10947K
_journal_volume                  5
_journal_year                    2017
_chemical_compound_source        'F. Malzner'
_chemical_formula_moiety         '[C26 H20 Cu1 F6 N4 O2 P1] + 0.5(CH2Cl2)'
_chemical_formula_sum            'C26.5 H21 Cl Cu F6 N4 O2 P'
_chemical_formula_weight         671.44
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2016-08-02
_audit_creation_method           CRYSTALS_ver_14.61_build_5809
_audit_update_record
;
2016-09-27 deposited with the CCDC.
2017-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.929(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.0226(18)
_cell_length_b                   14.9554(10)
_cell_length_c                   12.9437(9)
_cell_measurement_reflns_used    9782
_cell_measurement_temperature    123
_cell_measurement_theta_max      70
_cell_measurement_theta_min      3
_cell_volume                     5617.4(6)
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5039
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         70.331
_diffrn_reflns_theta_min         3.046
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.172
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            \^a\/E?orange\^a\/E?
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_recrystallization_method
; 
 DCM / Et2O
;
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_platon_squeeze_details
;
This equates to 18 e-/formula unit. It can be rationalised as 0.5 DCM molecule
per formula unit. ALL formulae and numbers take account for this result.
;
_refine_diff_density_max         1.13
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4949
_refine_ls_number_restraints     446
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.1000
_refine_ls_shift/su_max          0.0015175
_refine_ls_shift/su_mean         0.0000429
_refine_ls_structure_factor_coef Fsqd
_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: 
 7.12 10.7 4.88 1.22 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2359
_refine_ls_wR_factor_gt          0.2272
_refine_ls_wR_factor_ref         0.2353
_reflns_limit_h_max              34
_reflns_limit_h_min              -34
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                4013
_reflns_number_total             5039
_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   0.1164
_oxford_refine_ls_scale          0.034388(9)
_oxford_reflns_number_all        4974
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'fjm167_123k_0m in C2/c'
_cod_data_source_file            c6ta10947k2.cif
_cod_data_source_block           FJM167_123K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C26.50 H21 Cl1 Cu1 F6 N4 O2 P1'
_cod_database_code               7236411