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_7040575
_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_absolute_configuration ad
_chemical_compound_source        'Fabian Brunner'
_chemical_formula_moiety         'C63 H52 Cu1 F6 N2 O1 P3'
_chemical_formula_sum            'C63 H52 Cu F6 N2 O P3'
_chemical_formula_weight         1123.57
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2016-05-25
_audit_creation_method           CRYSTALS_ver_14.61_build_5809
_audit_update_record
;
2016-06-21 deposited with the CCDC.
2016-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.9508(5)
_cell_length_b                   10.9508(5)
_cell_length_c                   76.094(3)
_cell_measurement_reflns_used    9785
_cell_measurement_temperature    123
_cell_measurement_theta_max      70
_cell_measurement_theta_min      3
_cell_volume                     7902.6(6)
_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 0.950
_diffrn_measured_fraction_theta_max 0.928
_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  0.028
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       88
_diffrn_reflns_limit_l_min       -92
_diffrn_reflns_number            30411
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         70.093
_diffrn_reflns_theta_min         1.161
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.008
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3480
_exptl_crystal_recrystallization_method
; 
 DCM / Et2O
;
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.31
_refine_ls_abs_structure_details 'Flack (1983), 4012 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.021(13)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         8640
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.0012646
_refine_ls_shift/su_mean         0.0000570
_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: 
 2.99 4.07 1.70 0.335 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0679
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0679
_reflns_limit_h_max              0
_reflns_limit_h_min              -10
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              88
_reflns_limit_l_min              -92
_reflns_number_gt                8359
_reflns_number_total             8703
_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   0.0330
_oxford_refine_ls_scale          0.082180(10)
_oxford_reflns_number_all        8640
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'alex in P6'
_cod_data_source_file            c6dt02665f2.cif
_cod_data_source_block           BRF058_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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7040570--7040575.cif.

 Adding full bibliography for 7040570--7040575.cif.
;
_cod_original_cell_volume        7902.6(7)
_cod_original_sg_symbol_H-M      'P 61 '
_cod_original_formula_sum        'C63 H52 Cu1 F6 N2 O1 P3'
_cod_database_code               7040575