Functionalized Rhenium(I) Complexes with Crown Ether Pendants Derived from 1,10-Phenanthroline: Selective Sensing for Metal Ions
Li, Mei-Jin; Ko, Chi-Chiu; Duan, Gong-Ping; Zhu, Nianyong; Yam, Vivian Wing-Wah; Organometallics 26 (2007) 6091–; doi:10.1021/om700481f

data_4073580
_publ_section_title
;
 Functionalized Rhenium(I) Complexes with Crown Ether Pendants Derived
 from 1,10-Phenanthroline:&#x00A0; Selective Sensing for Metal Ions
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6091
_journal_paper_doi               10.1021/om700481f
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C31 H32 F6 N4.50 O5.25 P Re S3'
_chemical_formula_sum            'C31 H32 F6 N4.5 O5.25 P Re S3'
_chemical_formula_weight         978.96
_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                94.07(3)
_cell_angle_beta                 93.67(3)
_cell_angle_gamma                114.56(3)
_cell_formula_units_Z            4
_cell_length_a                   13.551(3)
_cell_length_b                   15.774(3)
_cell_length_c                   20.193(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3895.1(17)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.764
_diffrn_measured_fraction_theta_max 0.764
_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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.1043
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17819
_diffrn_reflns_theta_full        25.44
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    3.394
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1934
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.209
_refine_diff_density_min         -2.025
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         10998
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0606
_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^)+(0.0929P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1687
_reflns_number_gt                7085
_reflns_number_total             10998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700481f-file001.cif
_cod_data_source_block           mar1480
_cod_original_cell_volume        3895.1(13)
_cod_original_formula_sum        'C31 H32 F6 N4.50 O5.25 P Re S3'
_cod_database_code               4073580