Syntheses, characterisation and photophysical studies of novel biological labelling reagents derived from luminescent iridium(III) terpyridine complexes
Kam-Wing Lo, Kenneth; Chung, Chi-Keung; Chun-Ming Ng, Dominic; Zhu, Nianyong; New Journal of Chemistry 26 (2002) 81–; doi:10.1039/b107163g

data_7050699
_publ_section_title
;
 Syntheses, characterisation and photophysical studies of novel
 biological labelling reagents derived from luminescent iridium(III)
 terpyridine complexes
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              81
_journal_paper_doi               10.1039/b107163g
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         'C40 H20 Cl1 Ir1 S3'
_chemical_formula_sum            'C24.75 H17 Cl2.5 F9 Ir N3 O9.5 S3'
_chemical_formula_weight         1056.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.08(3)
_cell_angle_beta                 69.97(3)
_cell_angle_gamma                65.96(3)
_cell_formula_units_Z            4
_cell_length_a                   14.376(3)
_cell_length_b                   15.528(3)
_cell_length_c                   18.926(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3590.6(16)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26033
_diffrn_reflns_theta_full        25.59
_diffrn_reflns_theta_max         25.59
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    4.179
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.308
_refine_diff_density_min         -2.114
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     926
_refine_ls_number_reflns         12465
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0994P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                9210
_reflns_number_total             12465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107163g.txt
_cod_data_source_block           mar272
_cod_original_cell_volume        3590.6(12)
_cod_original_formula_sum        'C24.75 H17 Cl2.50 F9 Ir N3 O9.50 S3'
_cod_database_code               7050699