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_7001883
_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         'C30 H20 N2 O2'
_chemical_formula_sum            'C30 H20 N2 O2'
_chemical_formula_weight         440.50
_space_group_IT_number           148
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_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   33.495(2)
_cell_length_b                   33.495(2)
_cell_length_c                   5.1499(3)
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_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)'
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_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            21185
_diffrn_reflns_theta_full        25.017
_diffrn_reflns_theta_max         26.060
_diffrn_reflns_theta_min         2.432
_diffrn_standards_number         0
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_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
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_exptl_crystal_description       plate
_exptl_crystal_F_000             2070
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_refine_ls_extinction_method     'Larson (1970), Equation 22'
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_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:
5.43 6.23 1.57
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0800
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0800
_reflns_limit_h_max              19
_reflns_limit_h_min              -40
_reflns_limit_k_max              41
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_gt                1195
_reflns_number_total             2084
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.18349(15)
_oxford_structure_analysis_title '2211152 ah156_173k'
_cod_data_source_file            b901346f.txt
_cod_data_source_block           ah156
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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      'R -3 '
_cod_database_code               7001883