Chloride ion impact on materials for light-emitting electrochemical cells.
Schneider, Gabriel E.; Bolink, Henk J.; Constable, Edwin C.; Ertl, Cathrin D.; Housecroft, Catherine E.; Pertegàs, Antonio; Zampese, Jennifer A.; Kanitz, Andreas; Kessler, Florian; Meier, Sebastian B.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 1961–1964; doi:10.1039/c3dt53229a

data_7028856
_publ_section_title
;
 Chloride ion impact on materials for light-emitting electrochemical
 cells.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1961
_journal_page_last               1964
_journal_paper_doi               10.1039/c3dt53229a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C40 H32 Ir N4 O4 S2, Cl'
_chemical_formula_sum            'C40 H32 Cl Ir N4 O4 S2'
_chemical_formula_weight         924.51
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 97.298(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9510(5)
_cell_length_b                   19.9122(10)
_cell_length_c                   16.3883(8)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      67.71
_cell_measurement_theta_min      4.44
_cell_volume                     3544.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            45537
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_min         3.510
_exptl_absorpt_coefficient_mu    9.491
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+4.5665P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5634
_reflns_number_total             6367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt53229a.txt
_cod_data_source_block           ce279
_cod_database_code               7028856
_shelx_estimated_absorpt_t_min   0.703
_shelx_estimated_absorpt_t_max   0.833
_shelxl_version_number           2013-2
_shelx_res_checksum              45918
_shelx_hkl_checksum              75357