Synthesis, Characterization, Photophysical Properties, and Biological Labeling Studies of a Series of Luminescent Rhenium(I) Polypyridine Maleimide Complexes
Kenneth Kam-Wing Lo; Wai-Ki Hui; Dominic Chun-Ming Ng; Kung-Kai Cheung; Inorganic Chemistry 41 (2002) 40–46; doi:10.1021/ic010602z

data_4317384
_publ_section_title
;
 Synthesis, Characterization, Photophysical Properties, and Biological
 Labeling Studies of a Series of Luminescent Rhenium(I) Polypyridine
 Maleimide Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              40
_journal_page_last               46
_journal_paper_doi               10.1021/ic010602z
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         '(C26 H18 N4 O5 Re1)+ (CF3SO3)-'
_chemical_formula_sum            'C27 H18 F3 N4 O8 Re S'
_chemical_formula_weight         801.72
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Tue Feb 27 08:45:13 2001'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 95.91(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.460(3)
_cell_length_b                   17.673(3)
_cell_length_c                   15.359(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    301.2
_cell_measurement_theta_max      32.5
_cell_measurement_theta_min      28.4
_cell_volume                     2824.2(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      301.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      0.07132
_diffrn_orient_matrix_UB_12      -0.03757
_diffrn_orient_matrix_UB_13      -0.00103
_diffrn_orient_matrix_UB_21      0.06403
_diffrn_orient_matrix_UB_22      0.04219
_diffrn_orient_matrix_UB_23      0.00402
_diffrn_orient_matrix_UB_31      0.00711
_diffrn_orient_matrix_UB_32      -0.00319
_diffrn_orient_matrix_UB_33      0.06532
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  1.95
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6052
_diffrn_reflns_theta_max         25.98
_diffrn_standards_decay_%        -2.66
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.455
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.885
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_exptl_crystal_description       prism
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_refine_diff_density_max         0.96
_refine_diff_density_min         -0.76
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         3636
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0383
_refine_ls_shift/esd_max         0.6180
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0502
_reflns_number_observed          3636
_reflns_number_total             5734
_reflns_observed_criterion       3.00
_cod_data_source_file            ic010602z.cif
_cod_data_source_block           AFC1010_[(C26H18N4O5Re1)+_(CF3SO3)-]_15022001
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 63 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2824.4(9)
_cod_original_formula_sum        'C27 H18 F3 N4 O8 S Re'
_cod_database_code               4317384