Anion selectivity properties of ruthenium(ii) tris(5,5′-diamide-2,2′-bipyridine) receptors dictated by solvent and amide substituent
Uppadine, Lindsay H.; Beer, Paul D.; Drew, Michael G. B.; Chemical Communications  (2001) 291–; doi:10.1039/b008822f

data_7114881
_publ_section_title
;
 Anion selectivity properties of ruthenium(ii)
 tris(5,5&#x2032;-diamide-2,2&#x2032;-bipyridine) receptors dictated by
 solvent and amide substituent
;
_journal_issue                   3
_journal_name_full               'Chemical Communications'
_journal_page_first              291
_journal_paper_doi               10.1039/b008822f
_journal_year                    2001
_chemical_formula_sum            'C56 H70.5 Cl2 N12.5 O13 Ru'
_chemical_formula_weight         1298.72
_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
_cell_angle_beta                 114.533(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.759(14)
_cell_length_b                   16.711(17)
_cell_length_c                   15.811(16)
_cell_measurement_temperature    293(2)
_cell_volume                     3307(6)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1703
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10237
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.384
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.23(9)
_refine_ls_extinction_coef       0.009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         10237
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.2264
_refine_ls_R_factor_gt           0.1163
_refine_ls_shift/su_max          0.172
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2485P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2983
_refine_ls_wR_factor_ref         0.3532
_reflns_number_gt                5411
_reflns_number_total             10237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008822f.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2485P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.2485P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        'C56 H70.50 Cl2 N12.50 O13 Ru'
_cod_database_code               7114881