Luminescent Tricarbonylrhenium(I) Polypyridine Estradiol Conjugates: Synthesis, Crystal Structure, and Photophysical, Electrochemical, and Protein-Binding Properties
Lo, Kenneth Kam-Wing; Tsang, Keith Hing-Kit; Zhu, Nianyong; Organometallics 25 (2006) 3220–; doi:10.1021/om060193k

data_4075298
_publ_section_title
;
 Luminescent Tricarbonylrhenium(I) Polypyridine Estradiol
 Conjugates:&#x00A0; Synthesis, Crystal Structure, and Photophysical,
 Electrochemical, and Protein-Binding Properties
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3220
_journal_paper_doi               10.1021/om060193k
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C43 H40 F3 N3 O9 Re S'
_chemical_formula_sum            'C43 H40 F3 N3 O9 Re S'
_chemical_formula_weight         1018.04
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.977(2)
_cell_length_b                   19.155(4)
_cell_length_c                   20.287(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    263(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     4265.6(15)
_computing_cell_refinement       Scalepack
_computing_data_collection       marcontrol
_computing_data_reduction        Denzo
_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      263(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'marresearch IPDS mar300'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31259
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    2.969
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8004
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0047P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                6509
_reflns_number_total             8004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060193ksi20060228_054403.cif
_cod_data_source_block           mar1614
_cod_database_code               4075298