Binuclear platinum-iridium complexes: synthesis, reactivity and luminescence.
Sterenberg, Brian T.; Wrigley, Christian T.; Puddephatt, Richard J.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 5555–5568; doi:10.1039/c4dt03966a

data_7033944
_publ_section_title
;
 Binuclear platinum-iridium complexes: synthesis, reactivity and
 luminescence.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5555
_journal_page_last               5568
_journal_paper_doi               10.1039/c4dt03966a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C58 H52 Cl4 F6 Ir O4 P5 Pt'
_chemical_formula_weight         1610.93
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2014-12-20 deposited with the CCDC.
2015-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.06870(10)
_cell_length_b                   33.9511(5)
_cell_length_c                   14.9766(2)
_cell_measurement_temperature    200(2)
_cell_volume                     6136.60(13)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'phi/omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13607
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         2.720
_exptl_absorpt_coefficient_mu    4.811
_exptl_absorpt_correction_T_max  0.4780
_exptl_absorpt_correction_T_min  0.2916
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.485(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         13607
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0466P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0913
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                8472
_reflns_number_total             13607
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03966a1.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7033943--7033944.cif.'
_cod_database_code               7033944
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.292
_shelx_estimated_absorpt_t_max   0.478
_shelx_res_checksum              3764