Exploring energy transfer in luminescent heterometallic ruthenium-iridium ion pairs.
Sandroni, Martina; Zysman-Colman, Eli; Dalton transactions (Cambridge, England : 2003) 43 (2014) 3676–3680; doi:10.1039/c3dt53170h

data_7029178
_publ_section_title
;
 Exploring energy transfer in luminescent heterometallic ruthenium-iridium
 ion pairs.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3676
_journal_page_last               3680
_journal_paper_doi               10.1039/c3dt53170h
_journal_volume                  43
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C106 H110 Cl2 Ir2 N14 Ru1'
_chemical_formula_sum            'C117 H132.25 Cl0 Ir2 N19.75 O0.75 Ru'
_chemical_formula_weight         2312.65
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yac'
_symmetry_space_group_name_H-M   'C 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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
_audit_creation_date             2013-02-07T14:47:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.9640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.7533(12)
_cell_length_b                   15.5665(7)
_cell_length_c                   31.1574(14)
_cell_measurement_reflns_used    9098
_cell_measurement_temperature    416(2)
_cell_measurement_theta_max      70.8956
_cell_measurement_theta_min      3.5077
_cell_measurement_wavelength     1.54186
_cell_volume                     12219.3(10)
_computing_cell_refinement       'SAINT V8.27B integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      416(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      0.555796E-2
_diffrn_orient_matrix_UB_12      0.389043E-1
_diffrn_orient_matrix_UB_13      -0.241893E-1
_diffrn_orient_matrix_UB_21      0.296259E-1
_diffrn_orient_matrix_UB_22      -0.375426E-1
_diffrn_orient_matrix_UB_23      -0.514238E-2
_diffrn_orient_matrix_UB_31      -0.258242E-1
_diffrn_orient_matrix_UB_32      -0.346963E-1
_diffrn_orient_matrix_UB_33      -0.215588E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            74493
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        70
_diffrn_reflns_theta_max         71.25
_diffrn_reflns_theta_min         2.9
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    5.517
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4706
_exptl_crystal_size_max          0.438
_exptl_crystal_size_mid          0.424
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.756
_refine_diff_density_min         -2.377
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       0.000162(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         11587
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1070P)^2^+183.5941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2077
_refine_ls_wR_factor_ref         0.2127
_reflns_number_gt                10354
_reflns_number_total             11587
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt53170h.txt
_cod_data_source_block           cu_colman_ms1096_0m
_cod_original_sg_symbol_H-M      'C 2/n'
_cod_database_code               7029178