[Cu(bpy)(P^P)](+) containing light-emitting electrochemical cells: improving performance through simple substitution.
Keller, Sarah; Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, Markus; Prescimone, Alessandro; Longo, Giulia; Pertegás, Antonio; Sessolo, Michele; Bolink, Henk J.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16593–16596; doi:10.1039/c4dt02847c

data_7032771
_publ_section_title
;
 [Cu(bpy)(P^P)](+) containing light-emitting electrochemical cells:
 improving performance through simple substitution.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16593
_journal_page_last               16596
_journal_paper_doi               10.1039/c4dt02847c
_journal_volume                  43
_journal_year                    2014
_chemical_compound_source        S.Keller
_chemical_formula_moiety         'C48.50 H45 Cl1 Cu1 F6 N2 O3 P3'
_chemical_formula_sum            'C48.5 H45 Cl Cu F6 N2 O3 P3'
_chemical_formula_weight         1009.81
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2014-06-03
_audit_creation_method           CRYSTALS_ver_14.52
_cell_angle_alpha                90
_cell_angle_beta                 105.944(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3230(8)
_cell_length_b                   15.5884(9)
_cell_length_c                   20.3378(11)
_cell_measurement_reflns_used    6730
_cell_measurement_temperature    123
_cell_measurement_theta_max      66
_cell_measurement_theta_min      5
_cell_volume                     4975.9(5)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_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 0.985
_diffrn_measured_fraction_theta_max 0.980
_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     1.54180
_diffrn_reflns_av_R_equivalents  0.084
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40330
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.872
_diffrn_reflns_theta_min         4.625
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.571
_exptl_absorpt_correction_T_max  0.21
_exptl_absorpt_correction_T_min  0.17
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2076
_exptl_crystal_recrystallization_method
; 
DCM/Et2O
;
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.59
_refine_diff_density_min         -1.10
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         8631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0984
_refine_ls_shift/su_max          0.0007383
_refine_ls_shift/su_mean         0.0000235
_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: 
 15.2 22.8 10.5 2.60 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3235
_refine_ls_wR_factor_gt          0.2732
_refine_ls_wR_factor_ref         0.3231
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                5565
_reflns_number_total             8670
_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   0.1341
_oxford_refine_ls_scale          0.10642(9)
_oxford_reflns_number_all        8634
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'sk035r_123k in P2(1)/c'
_cod_data_source_file            c4dt02847c2.cif
_cod_data_source_block           SK035R_123K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7032770--7032771.cif.
;
_cod_original_cell_volume        4975.9(3)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C48.50 H45 Cl1 Cu1 F6 N2 O3 P3'
_cod_database_code               7032771