A Heterobimetallic Ruthenium(II)-Copper(II) Donor-Acceptor Complex as a Chemodosimetric Ensemble for Selective Cyanide Detection
Cheuk-Fai Chow; Michael H. W. Lam; Wai-Yeung Wong; Inorganic Chemistry 43 (2004) 8387–8393; doi:10.1021/ic0492587

data_4312288
_publ_section_title
;
 A Heterobimetallic Ruthenium(II)-Copper(II) Donor-Acceptor Complex as a
 Chemodosimetric Ensemble for Selective Cyanide Detection
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8387
_journal_page_last               8393
_journal_paper_doi               10.1021/ic0492587
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C30 H56 Cl2 Cu2 N12 O11 Ru'
_chemical_formula_weight         1059.92
_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                93.792(3)
_cell_angle_beta                 94.251(4)
_cell_angle_gamma                112.956(4)
_cell_formula_units_Z            2
_cell_length_a                   11.006(2)
_cell_length_b                   13.471(3)
_cell_length_c                   16.514(3)
_cell_measurement_temperature    273(2)
_cell_volume                     2236.2(8)
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Smart CCD'
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10303
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.460
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6849
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.548
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         7508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1041P)^2^+18.2214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1959
_reflns_number_gt                5218
_reflns_number_total             7508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0492587si20040607_103822.cif
_cod_data_source_block           wy0937wm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4312288