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_7051060
_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            'C44 H45 Cl2 F0 N7 Na0 O14 P0 Ru'
_chemical_formula_weight         1067.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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(3)
_cell_angle_beta                 107.04(3)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            2
_cell_length_a                   12.748(4)
_cell_length_b                   13.181(4)
_cell_length_c                   13.847(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2224.6(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14570
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   'Empirical, pseudo-azimuthal scan (SADABS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.511
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.71(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         9568
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0887P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                7471
_reflns_number_total             9568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008378j.txt
_cod_data_source_block           spoons
_cod_original_cell_volume        2224.6(11)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7051060