New hybrid ditopic ligands containing fused phenanthroline and crown ether units
Rice, Craig R.; Guerrero, Ana; Bell, Zöe R.; Paul, Rowena L.; Motson, Graham R.; Jeffery, John C.; Ward, Michael D.; New Journal of Chemistry 25 (2001) 185–; doi:10.1039/b008378j

data_7051061
_publ_section_title
;
 New hybrid ditopic ligands containing fused phenanthroline and crown
 ether units
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              185
_journal_paper_doi               10.1039/b008378j
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C48 H50 Cl3 Li N10 O17 Ru'
_chemical_formula_weight         1253.34
_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                71.249(14)
_cell_angle_beta                 76.915(16)
_cell_angle_gamma                82.05(2)
_cell_formula_units_Z            2
_cell_length_a                   12.485(2)
_cell_length_b                   13.085(4)
_cell_length_c                   17.988(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2703.6(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'Siemens SMART Area Detector'
_diffrn_measurement_method
'\w rotation with narrow frames (0.3 degrees)'
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28774
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   'Empirical, pseudo-azimuthal scan (SADABS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.168
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         12322
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.147
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1245P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1932
_reflns_number_gt                8089
_reflns_number_total             12322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008378j.txt
_cod_data_source_block           sad2
_cod_original_cell_volume        2703.8(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051061