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

data_1550887
_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            'C49 H39 B F12 Ir N6 P'
_chemical_formula_weight         1173.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90
_cell_angle_beta                 91.307(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.512(5)
_cell_length_b                   18.686(5)
_cell_length_c                   32.097(8)
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.43
_cell_volume                     11100(5)
_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 0.975
_diffrn_measured_fraction_theta_max 0.977
_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  0.0551
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            56882
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         1.258
_exptl_absorpt_coefficient_mu    2.511
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       plate
_exptl_crystal_F_000             4640
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.296
_refine_diff_density_min         -3.196
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1328
_refine_ls_number_reflns         23916
_refine_ls_number_restraints     2337
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1031P)^2^+138.2186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1999
_refine_ls_wR_factor_ref         0.2417
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17632
_reflns_number_total             23916
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc00696f2.cif
_cod_data_source_block           5
_cod_database_code               1550887
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.530
_shelx_estimated_absorpt_t_max   0.906
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              80540
_shelx_fab_checksum              52034