Carbazole-Substituted Iridium Complex as a Solid State Emitter for Two-Photon Intravital Imaging.
Lepeltier, Marc; Appaix, Florence; Liao, Yuan Yuan; Dumur, Frédéric; Marrot, Jérôme; Le Bahers, Tangui; Andraud, Chantal; Monnereau, Cyrille; Inorganic chemistry 55 (2016) 9586–9595; doi:10.1021/acs.inorgchem.6b01253

data_4348502
_publ_section_title
;
 Carbazole-Substituted Iridium Complex as a Solid State Emitter for
 Two-Photon Intravital Imaging.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9586
_journal_page_last               9595
_journal_paper_doi               10.1021/acs.inorgchem.6b01253
_journal_volume                  55
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_sum            'C81 H52 Ir N7'
_chemical_formula_weight         1315.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 116.862(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.7778(5)
_cell_length_b                   16.8338(7)
_cell_length_c                   14.1650(6)
_cell_measurement_reflns_used    9283
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.86
_cell_measurement_theta_min      2.91
_cell_volume                     2930.8(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      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0473
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            133761
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.116
_diffrn_reflns_theta_min         2.052
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    2.334
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2014/5)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.498
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details
; 
 Flack x determined using 6983 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.0074(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         17184
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0206P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0523
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                15493
_reflns_number_total             17184
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01253_si_002.cif
_cod_data_source_block           ml479_c
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4348502
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.767
_shelx_estimated_absorpt_t_max   0.912
_exptl_absorpt_special_details   'Blessing, Acta Cryst. (1995) A51, 33-38'
_shelx_res_checksum              731
_shelx_hkl_checksum              89092