Cyclometalated Iridium-BODIPY Ratiometric O2 Sensors
Choung, Ku Sun; Marroquin, Karen; Teets, Thomas S.; Chemical Science  (2019) –; doi:10.1039/C9SC00696F

data_1550889
_publ_section_title
;
 Cyclometalated Iridium-BODIPY Ratiometric O2 Sensors
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC00696F
_journal_year                    2019
_chemical_formula_sum            'C56.5 H46 B Cl3 F12 Ir N6 P'
_chemical_formula_weight         1377.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-06 deposited with the CCDC.    2019-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                105.005(3)
_cell_angle_beta                 92.613(3)
_cell_angle_gamma                95.539(3)
_cell_formula_units_Z            2
_cell_length_a                   10.868(3)
_cell_length_b                   14.021(3)
_cell_length_c                   20.638(5)
_cell_measurement_reflns_used    9630
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.28
_cell_volume                     3015.3(13)
_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      123(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16782
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.888
_exptl_absorpt_coefficient_mu    2.452
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       block
_exptl_crystal_F_000             1366
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_refine_diff_density_max         5.847
_refine_diff_density_min         -3.606
_refine_diff_density_rms         0.488
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.385
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         12744
_refine_ls_number_restraints     1261
_refine_ls_restrained_S_all      1.358
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0839
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2458
_refine_ls_wR_factor_ref         0.3110
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10915
_reflns_number_total             12744
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc00696f2.cif
_cod_data_source_block           6
_cod_original_cell_volume        3015.1(13)
_cod_original_formula_sum        'C56.50 H46 B Cl3 F12 Ir N6 P'
_cod_database_code               1550889
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.653
_shelx_estimated_absorpt_t_max   0.828
_shelx_res_checksum              40199