Shine bright or live long: substituent effects in [Cu(N/Ν)(P/Π)]±based light-emitting electrochemical cells where N/Ν is a 6-substituted 2,2'-bipyridine
Sarah Keller; Antonio Pertegas; Giulia Longo; Laura Martinez; Jesus Cerda; Jose M. Junquera-Hernandez; Alessandro Prescimone; Edwin C. Constable; Catherine E. Housecroft; Enrique Orti; Henk J. Bolink; Journal of Materials Chemistry C 4 (2016) 3857–3871; doi:10.1039/C5TC03725E

data_7234715
_publ_section_title
;
 Shine bright or live long: substituent effects in [Cu(N/\N)(P/\P)]+-based
 light-emitting electrochemical cells where N/\N is a 6-substituted
 2,2'-bipyridine
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3857
_journal_page_last               3871
_journal_paper_doi               10.1039/C5TC03725E
_journal_volume                  4
_journal_year                    2016
_chemical_absolute_configuration .
_chemical_compound_source        S.Keller
_chemical_formula_moiety         'C51 H44 Cu1 F6 N2 O1 P3'
_chemical_formula_sum            'C51 H44 Cu F6 N2 O P3'
_chemical_formula_weight         971.38
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                89.240(2)
_cell_angle_beta                 68.865(2)
_cell_angle_gamma                88.481(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3520(7)
_cell_length_b                   14.0919(9)
_cell_length_c                   14.8225(10)
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    123
_cell_measurement_theta_max      70
_cell_measurement_theta_min      4
_cell_volume                     2210.9(2)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_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 0.953
_diffrn_measured_fraction_theta_max 0.953
_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       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36576
_diffrn_reflns_theta_full        69.940
_diffrn_reflns_theta_max         69.948
_diffrn_reflns_theta_min         3.137
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.294
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.66
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8779
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7931
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.0004521
_refine_ls_shift/su_mean         0.0000271
_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: 
 8.61 13.0 6.08 1.53 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1386
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1385
_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              17
_reflns_limit_k_min              -16
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                7676
_reflns_number_total             7980
_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   0.0562
_oxford_refine_ls_scale          0.12328(6)
_oxford_reflns_number_all        7945
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-3857.cif
_cod_data_source_block           SK039_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 built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2210.88(15)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C51 H44 Cu1 F6 N2 O1 P3'
_cod_database_code               7234715