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_7235133
_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            'C72 H66 Ir2 Mo4 N8 O18'
_chemical_formula_weight         2099.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 92.173(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3566(13)
_cell_length_b                   13.4083(15)
_cell_length_c                   21.918(3)
_cell_measurement_reflns_used    66195
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.146
_cell_measurement_theta_min      1.649
_cell_volume                     3628.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 512x512
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            66195
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.146
_diffrn_reflns_theta_max         25.146
_diffrn_reflns_theta_min         1.649
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.399
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.847
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+6.8417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0627
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5608
_reflns_number_total             6475
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1000003.cif
_cod_data_source_block           PCOD1000003
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7235133
_shelx_estimated_absorpt_t_min   0.473
_shelx_estimated_absorpt_t_max   0.810
_shelx_res_checksum              10592
_shelx_hkl_checksum              4070