Peripheral halo-functionalization in [Cu(N^N)(P^P)](+) emitters: influence on the performances of light-emitting electrochemical cells.
Brunner, Fabian; Martínez-Sarti, Laura; Keller, Sarah; Pertegás, Antonio; Prescimone, Alessandro; Constable, Edwin C.; Bolink, Henk J.; Housecroft, Catherine E.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 15180–15192; doi:10.1039/c6dt02665f

data_7040572
_publ_section_title
;
 Peripheral halo-functionalization in [Cu(N^N)(P^P)](+) emitters:
 influence on the performances of light-emitting electrochemical cells.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15180
_journal_page_last               15192
_journal_paper_doi               10.1039/c6dt02665f
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        'Fabian Brunner'
_chemical_formula_moiety         'C60.00 H48.60 Cu1 F8 N2 O1.80 P3'
_chemical_formula_sum            'C60 H48.6 Cu F8 N2 O1.8 P3'
_chemical_formula_weight         1134.91
_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   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2015-08-18
_audit_creation_method           CRYSTALS_ver_14.61_build_5555
_audit_update_record
;
2016-06-21 deposited with the CCDC.
2016-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                76.797(5)
_cell_angle_beta                 84.595(4)
_cell_angle_gamma                88.547(4)
_cell_formula_units_Z            2
_cell_length_a                   11.8717(7)
_cell_length_b                   14.5153(11)
_cell_length_c                   17.3347(11)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    123
_cell_measurement_theta_max      70
_cell_measurement_theta_min      3
_cell_volume                     2895.2(3)
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_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  0.060
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36247
_diffrn_reflns_theta_full        70.214
_diffrn_reflns_theta_max         70.215
_diffrn_reflns_theta_min         2.629
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.894
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1166.000
_exptl_crystal_recrystallization_method
; 
 DCM / Et2O
;
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.66
_refine_diff_density_min         -1.46
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0746
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     828
_refine_ls_number_reflns         10371
_refine_ls_number_restraints     896
_refine_ls_R_factor_all          0.1526
_refine_ls_R_factor_gt           0.1078
_refine_ls_shift/su_max          0.0069323
_refine_ls_shift/su_mean         0.0002338
_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: 
 7.69 10.2 2.66 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3329
_refine_ls_wR_factor_gt          0.2856
_refine_ls_wR_factor_ref         0.3326
_reflns_limit_h_max              14
_reflns_limit_h_min              -13
_reflns_limit_k_max              17
_reflns_limit_k_min              -16
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                5821
_reflns_number_total             10430
_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   0.1526
_oxford_refine_ls_scale          0.12049(10)
_oxford_reflns_number_all        10372
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'brf33_123k_0m in P-1'
_cod_data_source_file            c6dt02665f2.cif
_cod_data_source_block           BRF33_123K
_cod_depositor_comments
;Adding full bibliography for 7040570--7040575.cif.

 Adding full bibliography for 7040570--7040575.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C60.00 H48.60 Cu1 F8 N2 O1.80 P3'
_cod_database_code               7040572