Near-infrared emitting iridium(iii) complexes for mitochondrial imaging in living cells.
Liu, Yuying; Zhang, Peipei; Fang, Xiaoqiang; Wu, Gongqing; Chen, Shuting; Zhang, Zhina; Chao, Hui; Tan, Wenying; Xu, Li; Dalton transactions (Cambridge, England : 2003) 46 (2017) 4777–4785; doi:10.1039/c7dt00255f

data_7042469
_publ_section_title
;
 Near-infrared emitting iridium(iii) complexes for mitochondrial imaging
 in living cells.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4777
_journal_page_last               4785
_journal_paper_doi               10.1039/c7dt00255f
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C53 H37 Ir N5, Cl'
_chemical_formula_sum            'C53 H37 Cl Ir N5'
_chemical_formula_weight         971.52
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-05-25
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-08-27 deposited with the CCDC.
2017-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 129.3560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.9838(13)
_cell_length_b                   13.9225(6)
_cell_length_c                   24.0406(11)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.32
_cell_volume                     8795.0(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            42770
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.240
_exptl_absorpt_coefficient_mu    3.139
_exptl_absorpt_correction_T_max  0.644
_exptl_absorpt_correction_T_min  0.406
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            prunosus
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       plate
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.316
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8952
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+20.5017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1013
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7593
_reflns_number_total             8952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00255f3.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7042469.cif.'
_cod_database_code               7042469
_shelx_estimated_absorpt_t_max   0.668
_shelx_estimated_absorpt_t_min   0.443
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 Ir1, N2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B)
3.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C1(H1), C7(H7), C3(H3), C15(H15), C19(H19), C2(H2), C20(H20),
 C37(H37), C40(H40), C34(H34), C23(H23), C39(H39), C42(H42), C35(H35), C41(H41),
  C53(H53), C38(H38), C4(H4), C17(H17), C46(H46), C31(H31), C12(H12), C49(H49),
 C27(H27), C26(H26), C45(H45), C22(H22), C51(H51), C8(H8), C52(H52), C50(H50),
 C16(H16), C18(H18), C36(H36)
;
_shelx_res_checksum              26895
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20