Two are not always better than one: ligand optimisation for long-living light-emitting electrochemical cells.
Costa, Rubén D; Ortí, Enrique; Bolink, Henk J; Graber, Stefan; Housecroft, Catherine E; Neuburger, Markus; Schaffner, Silvia; Constable, Edwin C; Chemical communications (Cambridge, England) 34 (2009) 2029–2031; doi:10.1039/b821602a

data_7104314
_publ_section_title
;
 Two are not always better than one: ligand optimisation for
 long-living light-emitting electrochemical cells.
;
_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2029
_journal_page_last               2031
_journal_paper_doi               10.1039/b821602a
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C44 H32 Ir N4, F6 P'
_chemical_formula_sum            'C44 H32 F6 Ir N4 P'
_chemical_formula_weight         953.95
_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   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 95.286(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6575(6)
_cell_length_b                   8.8865(4)
_cell_length_c                   29.8329(12)
_cell_measurement_reflns_used    9306
_cell_measurement_temperature    123
_cell_measurement_theta_max      36.81
_cell_measurement_theta_min      3.08
_cell_volume                     3605.3(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            207215
_diffrn_reflns_theta_full        38.790
_diffrn_reflns_theta_max         38.790
_diffrn_reflns_theta_min         2.122
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.819
_exptl_absorpt_correction_T_max  0.47
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.13
_refine_diff_density_min         -1.90
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         12996
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.002519
_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:
0.510 -0.721 0.279 -0.330
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0293
_refine_ls_wR_factor_gt          0.0262
_refine_ls_wR_factor_ref         0.0254
_reflns_limit_h_max              23
_reflns_limit_h_min              -24
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              52
_reflns_limit_l_min              0
_reflns_number_gt                14344
_reflns_number_total             20603
_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   0.0263
_oxford_refine_ls_scale          0.19815(8)
_oxford_reflns_number_all        20589
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            b821602a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C44 H32 F6 Ir1 N4 P1'
_cod_database_code               7104314