Cyclometalated iridium(iii) complexes with imidazo[4,5-f][1,10]phenanthroline derivatives for mitochondrial imaging in living cells.
Jin, Chengzhi; Liu, Jiangping; Chen, Yu; Li, Guanying; Guan, Ruilin; Zhang, Pingyu; Ji, Liangnian; Chao, Hui; Dalton transactions (Cambridge, England : 2003) 44 (2015) 7538–7547; doi:10.1039/c5dt00467e

data_7034461
_publ_section_title
;
 Cyclometalated iridium(iii) complexes with
 imidazo[4,5-f][1,10]phenanthroline derivatives for mitochondrial imaging
 in living cells.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7538
_journal_page_last               7547
_journal_paper_doi               10.1039/c5dt00467e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         '[Ir(ppy)~2~(FPI)](Cl)'
_chemical_formula_sum            'C41 H27 Cl F Ir N6'
_chemical_formula_weight         850.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2015-01-21 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.1570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.8319(6)
_cell_length_b                   9.6267(3)
_cell_length_c                   36.0800(9)
_cell_measurement_reflns_used    20002
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.03
_cell_volume                     8855.5(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_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      153(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20002
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.461
_diffrn_reflns_theta_min         3.030
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.111
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.101
_exptl_transmission_factor_max   0.730
_exptl_transmission_factor_min   0.503
_platon_squeeze_details
;
;
_refine_diff_density_max         3.611
_refine_diff_density_min         -3.023
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         20002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0858P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14737
_reflns_number_total             20002
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00467e3.cif
_cod_data_source_block           Mito-Ir4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7034461.cif.
;
_cod_database_code               7034461
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15),
 C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
 C38(H38), C39(H39), C40(H40), C41(H41), C44(H44), C45(H45), C46(H46), C51(H51),
  C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C59(H59), C60(H60),
 C61(H61), C62(H62), C63(H63), C64(H64), C68(H68), C69(H69), C70(H70), C71(H71),
  C75(H75), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81), C82(H82)
;
_shelx_res_checksum              53913
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'