Drastic solid-state luminescence color tuning of an archetypal Ir(iii) complex using polyoxometalates and its application as a vapoluminescence chemosensor
P. Bolle; H. Serier-Brault; R. Genois; E. Faulques; A. Boulmier; O. Oms; M. Lepeltier; J. Marrot; A. Dolbecq; P. Mialane; R. Dessapt; Journal of Materials Chemistry C 4 (2016) 11392–11395; doi:10.1039/C6TC04341K

data_7235134
_publ_section_title
;
 Drastic solid-state luminescence color tuning of an archetypal Ir(iii)
 complex using polyoxometalates and its application as a vapoluminescence
 chemosensor
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11392
_journal_page_last               11395
_journal_paper_doi               10.1039/C6TC04341K
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C128 H96 Ir4 Mo8 N16 O26'
_chemical_formula_weight         3810.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 125.343(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   39.372(4)
_cell_length_b                   13.8234(12)
_cell_length_c                   29.806(3)
_cell_measurement_reflns_used    9646
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.42
_cell_measurement_theta_min      2.54
_cell_volume                     13232(2)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_av_unetI/netI     0.1945
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            110893
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.131
_diffrn_reflns_theta_max         25.131
_diffrn_reflns_theta_min         2.406
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    4.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2014/5)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             7312
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.5672
_refine_diff_density_max         1.671
_refine_diff_density_min         -2.565
_refine_diff_density_rms         0.276
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         11621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1870
_refine_ls_R_factor_gt           0.0941
_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^)+(0.0001P)^2^+1956.9396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2007
_refine_ls_wR_factor_ref         0.2421
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6663
_reflns_number_total             11621
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1000002.cif
_cod_data_source_block           PCOD1000002
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7235134
_shelx_estimated_absorpt_t_min   0.513
_shelx_estimated_absorpt_t_max   0.831
_exptl_absorpt_special_details   'Blessing, Acta Cryst. (1995) A51, 33-38'
_shelx_res_checksum              57761
_shelx_hkl_checksum              67289
_shelx_fab_checksum              48139