Copper(i) complexes of 6,6′-disubstituted 2,2′-bipyridine dicarboxylic acids: new complexes for incorporation into copper-based dye sensitized solar cells (DSCs)
Constable, Edwin C.; Redondo, Ana Hernandez; Housecroft, Catherine E.; Neuburger, Markus; Schaffner, Silvia; Dalton Transactions  (2009) 6634–6644; doi:10.1039/b901346f

data_7001882
_publ_section_title
;
 Copper(i) complexes of 6,6&#x2032;-disubstituted
 2,2&#x2032;-bipyridine dicarboxylic acids: new complexes for
 incorporation into copper-based dye sensitized solar cells (DSCs)
;
_journal_issue                   33
_journal_name_full               'Dalton Transactions'
_journal_page_first              6634
_journal_page_last               6644
_journal_paper_doi               10.1039/b901346f
_journal_year                    2009
_chemical_formula_moiety         'C24 H17 N2 O4, 2(C2 H F3 O2), C2 F3 O2'
_chemical_formula_sum            'C30 H19 F9 N2 O10'
_chemical_formula_weight         738.47
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-05-22
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                93.451(5)
_cell_angle_beta                 98.501(5)
_cell_angle_gamma                95.971(5)
_cell_formula_units_Z            2
_cell_length_a                   9.0489(7)
_cell_length_b                   9.8221(8)
_cell_length_c                   17.5416(13)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    173
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1529.1(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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      173
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33221
_diffrn_reflns_theta_full        25.121
_diffrn_reflns_theta_max         31.013
_diffrn_reflns_theta_min         2.291
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_exptl_absorpt_correction_T_max  1.00
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
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_exptl_crystal_description       needle
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_exptl_crystal_size_min          0.01
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_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     192
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_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.000191
_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:
3.24 4.04 2.22
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0966
_refine_ls_wR_factor_gt          0.0638
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_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                4614
_reflns_number_total             9445
_reflns_threshold_expression     I>1.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.3012(9)
_oxford_structure_analysis_title 'ah161_2_173k_0m in P-1'
_cod_data_source_file            b901346f.txt
_cod_data_source_block           ah161_2_173k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7001882