[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_7032770
_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_formula_moiety         'C47 H38 Cu N2 O P2, F6 P'
_chemical_formula_sum            'C47 H38 Cu F6 N2 O P3'
_chemical_formula_weight         917.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                90
_cell_angle_beta                 96.439(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7056(4)
_cell_length_b                   16.3421(7)
_cell_length_c                   29.3522(14)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    123
_cell_measurement_theta_max      68
_cell_measurement_theta_min      3
_cell_volume                     4626.2(4)
_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 0.996
_diffrn_measured_fraction_theta_max 0.992
_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  0.028
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            51874
_diffrn_reflns_theta_full        67.019
_diffrn_reflns_theta_max         68.387
_diffrn_reflns_theta_min         3.030
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.161
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_platon_squeeze_details
;
;
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0728
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         8278
_refine_ls_number_restraints     1311
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.0050698
_refine_ls_shift/su_mean         0.0002714
_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: 
 0.241 0.221 0.106 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0396
_refine_ls_wR_factor_gt          0.0393
_refine_ls_wR_factor_ref         0.0392
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              35
_reflns_limit_l_min              0
_reflns_number_gt                8333
_reflns_number_total             8423
_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   0.0394
_oxford_refine_ls_scale          0.09616(9)
_oxford_reflns_number_all        8388
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_iucr_refine_instructions_details_constraints
;
BLOCK SCALE X'S, U'S 
EQUIVALENCE PART(1001, OCC) 
CONTINUE    PART(1002, OCC) 
WEIGHT -1   PART(1002, OCC) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 143,X'S) H   ( 142,X'S) 
RIDE C   ( 105,X'S) H   (1051,X'S) 
RIDE C   ( 106,X'S) H   (1061,X'S) 
RIDE C   ( 107,X'S) H   (1071,X'S) 
RIDE C   ( 110,X'S) H   (1101,X'S) 
RIDE C   ( 111,X'S) H   (1111,X'S) 
RIDE C   ( 112,X'S) H   (1121,X'S) 
RIDE C   ( 113,X'S) H   (1131,X'S) 
RIDE C   ( 114,X'S) H   (1143,X'S) H   (1142,X'S) H   (1141,X'S) 
END                                                                             
;
_iucr_refine_instructions_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   ASSEMBLY1   START (DO NOT REMOVE THIS LINE) 
REM   EXTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE N(2) TO CU(1) N(102) TO CU(1) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE N(3) TO CU(1) N(103) TO CU(1) 
REM   INTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE N(2) TO C(4) N(102) TO C(104) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE N(2) TO C(8) N(102) TO C(108) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE N(3) TO C(9) N(103) TO C(109) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE N(3) TO C(13) N(103) TO C(113) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(4) TO C(5) C(104) TO C(105) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(4) TO C(14) C(104) TO C(114) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(5) TO C(6) C(105) TO C(106) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(6) TO C(7) C(106) TO C(107) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(7) TO C(8) C(107) TO C(108) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(8) TO C(9) C(108) TO C(109) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(9) TO C(10) C(109) TO C(110) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(10) TO C(11) C(110) TO C(111) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(11) TO C(12) C(111) TO C(112) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(12) TO C(13) C(112) TO C(113) 
REM   ANGLES RESTRAINTS 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(4) TO N(2) TO CU(1) C(104) TO N(102) TO CU(1) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(8) TO N(2) TO CU(1) C(108) TO N(102) TO CU(1) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(8) TO N(2) TO C(4) C(108) TO N(102) TO C(104) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(9) TO N(3) TO CU(1) C(109) TO N(103) TO CU(1) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(13) TO N(3) TO CU(1) C(113) TO N(103) TO CU(1) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(13) TO N(3) TO C(9) C(113) TO N(103) TO C(109) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(5) TO C(4) TO N(2) C(105) TO C(104) TO N(102) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(14) TO C(4) TO N(2) C(114) TO C(104) TO N(102) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(14) TO C(4) TO C(5) C(114) TO C(104) TO C(105) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(6) TO C(5) TO C(4) C(106) TO C(105) TO C(104) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(7) TO C(6) TO C(5) C(107) TO C(106) TO C(105) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(8) TO C(7) TO C(6) C(108) TO C(107) TO C(106) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE N(2) TO C(8) TO C(7) N(102) TO C(108) TO C(107) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(9) TO C(8) TO C(7) C(109) TO C(108) TO C(107) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(9) TO C(8) TO N(2) C(109) TO C(108) TO N(102) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE N(3) TO C(9) TO C(8) N(103) TO C(109) TO C(108) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(10) TO C(9) TO C(8) C(110) TO C(109) TO C(108) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(10) TO C(9) TO N(3) C(110) TO C(109) TO N(103) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(11) TO C(10) TO C(9) C(111) TO C(110) TO C(109) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(12) TO C(11) TO C(10) C(112) TO C(111) TO C(110) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(13) TO C(12) TO C(11) C(113) TO C(112) TO C(111) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE N(3) TO C(13) TO C(12) N(103) TO C(113) TO C(112) 
REM   VIBRATIONAL RESTRAINTS 
VIBRATIONS 0.0, 0.0100  = 
CONTINUE N(2) TO CU(1) N(102) TO CU(1) 
CONTINUE N(3) TO CU(1) N(103) TO CU(1) 
CONTINUE N(2) TO C(4) N(102) TO C(104) 
CONTINUE N(2) TO C(8) N(102) TO C(108) 
CONTINUE N(3) TO C(9) N(103) TO C(109) 
CONTINUE N(3) TO C(13) N(103) TO C(113) 
CONTINUE C(4) TO C(5) C(104) TO C(105) 
CONTINUE C(4) TO C(14) C(104) TO C(114) 
CONTINUE C(5) TO C(6) C(105) TO C(106) 
CONTINUE C(6) TO C(7) C(106) TO C(107) 
CONTINUE C(7) TO C(8) C(107) TO C(108) 
CONTINUE C(8) TO C(9) C(108) TO C(109) 
CONTINUE C(9) TO C(10) C(109) TO C(110) 
CONTINUE C(10) TO C(11) C(110) TO C(111) 
CONTINUE C(11) TO C(12) C(111) TO C(112) 
CONTINUE C(12) TO C(13) C(112) TO C(113) 
VIBRATIONS 0.0, 0.00100  = 
CONTINUE N(2) TO N(102) 
CONTINUE N(3) TO N(103) 
CONTINUE C(4) TO C(104) 
CONTINUE C(5) TO C(105) 
CONTINUE C(6) TO C(106) 
CONTINUE C(7) TO C(107) 
CONTINUE C(8) TO C(108) 
CONTINUE C(9) TO C(109) 
CONTINUE C(10) TO C(110) 
CONTINUE C(11) TO C(111) 
CONTINUE C(12) TO C(112) 
CONTINUE C(13) TO C(113) 
CONTINUE C(14) TO C(114) 
REM   SIMILARITY RESTRAINTS 
U(IJ)'S 0.0, 0.0200  = 
CONTINUE N(2) TO CU(1) N(102) TO CU(1) 
CONTINUE N(3) TO CU(1) N(103) TO CU(1) 
CONTINUE N(2) TO C(4) N(102) TO C(104) 
CONTINUE N(2) TO C(8) N(102) TO C(108) 
CONTINUE N(3) TO C(9) N(103) TO C(109) 
CONTINUE N(3) TO C(13) N(103) TO C(113) 
CONTINUE C(4) TO C(5) C(104) TO C(105) 
CONTINUE C(4) TO C(14) C(104) TO C(114) 
CONTINUE C(5) TO C(6) C(105) TO C(106) 
CONTINUE C(6) TO C(7) C(106) TO C(107) 
CONTINUE C(7) TO C(8) C(107) TO C(108) 
CONTINUE C(8) TO C(9) C(108) TO C(109) 
CONTINUE C(9) TO C(10) C(109) TO C(110) 
CONTINUE C(10) TO C(11) C(110) TO C(111) 
CONTINUE C(11) TO C(12) C(111) TO C(112) 
CONTINUE C(12) TO C(13) C(112) TO C(113) 
U(IJ)'S 0.0, 0.00200  = 
CONTINUE N(2) TO N(102) 
CONTINUE N(3) TO N(103) 
CONTINUE C(4) TO C(104) 
CONTINUE C(5) TO C(105) 
CONTINUE C(6) TO C(106) 
CONTINUE C(7) TO C(107) 
CONTINUE C(8) TO C(108) 
CONTINUE C(9) TO C(109) 
CONTINUE C(10) TO C(110) 
CONTINUE C(11) TO C(111) 
CONTINUE C(12) TO C(112) 
CONTINUE C(13) TO C(113) 
CONTINUE C(14) TO C(114) 
REM   ASSEMBLY1   END (DO NOT REMOVE THIS LINE) 
REM   SHIFTLIMIT   START (DO NOT REMOVE THIS LINE) 
LIMIT      0.01000000 U[ISO] 
LIMIT      0.01000000 X 
LIMIT      0.01000000 Y 
LIMIT      0.01000000 Z 
LIMIT      0.01000000 U[11] 
LIMIT      0.01000000 U[22] 
LIMIT      0.01000000 U[33] 
LIMIT      0.01000000 U[12] 
LIMIT      0.01000000 U[13] 
LIMIT      0.01000000 U[23] 
LIMIT      0.01000000 OCC 
REM   SHIFTLIMIT   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
_cod_data_source_file            c4dt02847c2.cif
_cod_data_source_block           1
_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_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C47 H38 Cu1 F6 N2 O1 P3'
_cod_database_code               7032770