Alkynyl bridged cyclometalated Ir2M2 clusters: impact of the heterometal in the photo- and electro-luminescence properties.
Fernández-Cestau, Julio; Giménez, Nora; Lalinde, Elena; Montaño, Patricia; Moreno, M. Teresa; Sánchez, Sergio; Weber, Michael D.; Costa, Rubén D; Dalton transactions (Cambridge, England : 2003) 45 (2016) 3251–3255; doi:10.1039/c5dt04027b

data_7038061
_publ_section_title
;
 Alkynyl bridged cyclometalated Ir2M2 clusters: impact of the heterometal
 in the photo- and electro-luminescence properties.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3251
_journal_page_last               3255
_journal_paper_doi               10.1039/c5dt04027b
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C80 H60 Ag2 Ir2 N4 O42CH2Cl2'
_chemical_formula_sum            'C82 H64 Ag2 Cl4 Ir2 N4 O4'
_chemical_formula_weight         1826.38
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2015-11-10T19:12:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-01-18 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                68.885(2)
_cell_angle_beta                 77.294(2)
_cell_angle_gamma                71.2650(10)
_cell_formula_units_Z            2
_cell_length_a                   15.1965(6)
_cell_length_b                   15.8191(7)
_cell_length_c                   17.1188(4)
_cell_measurement_reflns_used    8819
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      27.342
_cell_measurement_theta_min      2.469
_cell_measurement_wavelength     0.71073
_cell_volume                     3610.2(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      -0.05106
_diffrn_orient_matrix_UB_12      0.009455
_diffrn_orient_matrix_UB_13      0.046602
_diffrn_orient_matrix_UB_21      -0.040132
_diffrn_orient_matrix_UB_22      0.051212
_diffrn_orient_matrix_UB_23      -0.041946
_diffrn_orient_matrix_UB_31      -0.026055
_diffrn_orient_matrix_UB_32      -0.047215
_diffrn_orient_matrix_UB_33      -0.006735
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_av_unetI/netI     0.068
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54957
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.342
_diffrn_reflns_theta_min         2.469
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.259
_exptl_absorpt_correction_T_max  1.0306
_exptl_absorpt_correction_T_min  0.5478
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Linear fit to sin(theta)/lambda - 12 parameters
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.863
_refine_diff_density_min         -1.972
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     860
_refine_ls_number_reflns         16153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0595P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1134
_reflns_Friedel_coverage         0
_reflns_number_gt                11943
_reflns_number_total             16153
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04027b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7038060--7038062.cif.'
_cod_database_code               7038061
_exptl_absorpt_factor_mur        0.213
_exptl_absorpt_correction_t_ave  0.8257
_exptl_absorpt_rmerge_before     0.1110
_exptl_absorpt_rmerge_after      0.0933