Switching of the inter-component photoinduced electron- and energy-transfer properties of a Ru(II)‒aza-crown‒Re(I) complex; effects of changing temperature, and of incorporation of Ba2+ ion into the macrocyclic spacer between the chromophores
Encinas, Susana; Bushell, Karen L.; Couchman, Samantha M.; Jeffery, John C.; Ward, Michael D.; Flamigni, Lucia; Barigelletti, Francesco; Journal of the Chemical Society, Dalton Transactions  (2000) 1783–; doi:10.1039/b001594f

data_7009512
_publ_section_title
;
 Switching of the inter-component photoinduced electron- and
 energy-transfer properties of a Ru(II)--aza-crown--Re(I) complex;
 effects of changing temperature, and of incorporation of Ba2+ ion into
 the macrocyclic spacer between the chromophores
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1783
_journal_paper_doi               10.1039/b001594f
_journal_year                    2000
_chemical_formula_sum            'C58.5 H70 F18 N10 O6.5 P3 Ru'
_chemical_formula_weight         1553.22
_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
_cell_angle_alpha                77.372(10)
_cell_angle_beta                 85.719(10)
_cell_angle_gamma                62.299(7)
_cell_formula_units_Z            2
_cell_length_a                   12.7188(14)
_cell_length_b                   13.5675(13)
_cell_length_c                   22.289(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3321.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0574
_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       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33735
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.83
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       block
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.135
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.041
_refine_ls_goodness_of_fit_obs   1.120
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         14970
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.041
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_obs          0.0561
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1008P)^2^+0.1793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1724
_refine_ls_wR_factor_obs         0.1555
_reflns_number_observed          10706
_reflns_number_total             14970
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b001594f.txt
_cod_data_source_block           boxes
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1008P)^2^+0.1793P] 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^)+(0.1008P)^2^+0.1793P] 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      P-1
_cod_original_formula_sum        'C58.50 H70 F18 N10 O6.50 P3 Ru'
_cod_database_code               7009512