Luminescent complexes of Re(I) and Ru(II) with appended macrocycle groups derived from 5,6-dihydroxyphenanthroline: cation and anion binding.
Lazarides, Theodore; Miller, Thomas A.; Jeffery, John C.; Ronson, Tanya K.; Adams, Harry; Ward, Michael D.; Dalton transactions (Cambridge, England : 2003)  (2005) 528–536; doi:10.1039/b416293e

data_7008059
_publ_section_title
;
 Luminescent complexes of Re(I) and Ru(II) with appended macrocycle
 groups derived from 5,6-dihydroxyphenanthroline: cation and anion
 binding.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              528
_journal_page_last               536
_journal_paper_doi               10.1039/b416293e
_journal_year                    2005
_chemical_formula_sum            'C25 H27 Cl N2 O9.5 Re'
_chemical_formula_weight         729.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 93.9390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.0812(17)
_cell_length_b                   16.5695(11)
_cell_length_c                   12.9281(9)
_cell_measurement_temperature    173(2)
_cell_volume                     5360.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27774
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    4.691
_exptl_absorpt_correction_T_max  0.61
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.071
_refine_diff_density_min         -1.338
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6176
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                4380
_reflns_number_total             6176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b416293e.txt
_cod_data_source_block           gingerm
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C25 H27 Cl N2 O9.50 Re'
_cod_database_code               7008059