Rhodamine-modified fluorescent half-sandwich iridium and ruthenium complexes: potential application as bioimaging and anticancer agents.
Ma, Wenli; Guo, Lihua; Tian, Zhenzhen; Zhang, Shumiao; He, Xiangdong; Li, JuanJuan; Yang, Yuliang; Liu, Zhe; Dalton transactions (Cambridge, England : 2003) 48 (2019) 4788–4793; doi:10.1039/c9dt00999j

data_7049326
_publ_section_title
;
 Rhodamine-modified fluorescent half-sandwich iridium and ruthenium
 complexes: potential application as bioimaging and anticancer agents.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4788
_journal_page_last               4793
_journal_paper_doi               10.1039/c9dt00999j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C59 H56 Cl Ir N6 O2, F6 P'
_chemical_formula_sum            'C59 H56 Cl F6 Ir N6 O2 P'
_chemical_formula_weight         1253.71
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-06-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-08-03 deposited with the CCDC.    2019-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                74.470(6)
_cell_angle_beta                 65.023(8)
_cell_angle_gamma                77.458(7)
_cell_formula_units_Z            2
_cell_length_a                   15.1590(14)
_cell_length_b                   15.2980(10)
_cell_length_c                   16.4064(11)
_cell_measurement_reflns_used    9138
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      24.7200
_cell_measurement_theta_min      2.3800
_cell_volume                     3299.3(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -5.00  78.00   1.00    8.00    --   11.74  37.00 -60.00   83
  2  \w    -12.00  17.00   1.00    8.00    --  -11.59 -99.00 -90.00   29
  3  \w     12.00  43.00   1.00    8.00    --   11.74 -99.00-180.00   31
  4  \w    -82.00  12.00   1.00    8.00    --  -11.59 -57.00   0.00   94
  5  \w    -62.00  36.00   1.00    8.00    --   11.74 -37.00 120.00   98
  6  \w    -20.00  33.00   1.00    8.00    --   11.74 -99.00 -90.00   53
  7  \w    -63.00  36.00   1.00    8.00    --   11.74 -37.00 -60.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0238708000
_diffrn_orient_matrix_UB_12      0.0310682000
_diffrn_orient_matrix_UB_13      0.0302506000
_diffrn_orient_matrix_UB_21      0.0452650000
_diffrn_orient_matrix_UB_22      0.0022270000
_diffrn_orient_matrix_UB_23      0.0020239000
_diffrn_orient_matrix_UB_31      0.0091683000
_diffrn_orient_matrix_UB_32      0.0371340000
_diffrn_orient_matrix_UB_33      -0.0380692000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.1087
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35903
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.159
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.146
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       block
_exptl_crystal_F_000             1262
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.925
_refine_diff_density_min         -2.001
_refine_diff_density_rms         0.235
_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     694
_refine_ls_number_reflns         11618
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1433P)^2^+8.6162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2232
_refine_ls_wR_factor_ref         0.2386
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9217
_reflns_number_total             11618
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00999j2.cif
_cod_data_source_block           exp_1506
_cod_depositor_comments          'Adding full bibliography for 7049326.cif.'
_cod_database_code               7049326
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C15, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C15 \\sim C13: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
C20 \\sim C19: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
4.a Riding coordinates:
 N6(H6A)
4.b Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B)
4.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C28(H28), C31(H31), C30(H30), C35(H35), C21(H21), C22(H22),
 C32(H32), C6(H6), C3(H3), C54(H54), C45(H45), C51(H51), C52(H52), C4(H4),
 N5(H5), C38(H38), C01R(H01R), C12(H12), C42(H42), C8(H8), C53(H53), C11(H11),
 C10(H10), C9(H9), C56(H56)
4.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C20(H20A,H20B,H20C), C16(H16A,H16B,H16C), C14(H14A,H14B,
 H14C), C18(H18A,H18B,H18C), C40(H40A,H40B,H40C), C46(H46A,H46B,H46C), C48(H48A,
 H48B,H48C), C57(H57A,H57B,H57C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.991
_oxdiff_exptl_absorpt_empirical_full_min 0.614