Design and synthesis of heterobimetallic donor-acceptor chemodosimetric ensembles for the detection of sulfhydryl-containing amino acids and peptides.
Chow, Cheuk-Fai; Lam, Michael H. W.; Sui, Hongyan; Wong, Wai-Yeung; Dalton transactions (Cambridge, England : 2003)  (2005) 475–484; doi:10.1039/b410974k

data_7007908
_publ_section_title
;
 Design and synthesis of heterobimetallic donor-acceptor
 chemodosimetric ensembles for the detection of sulfhydryl-containing
 amino acids and peptides.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              475
_journal_page_last               484
_journal_paper_doi               10.1039/b410974k
_journal_year                    2005
_chemical_formula_sum            'C27 H36 Cl5 N6 O5 Pt2 Ru S2'
_chemical_formula_weight         1257.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.900(2)
_cell_angle_beta                 92.6500(10)
_cell_angle_gamma                113.5610(10)
_cell_formula_units_Z            4
_cell_length_a                   14.5510(11)
_cell_length_b                   16.3438(12)
_cell_length_c                   20.4221(15)
_cell_measurement_temperature    273(2)
_cell_volume                     4444.0(6)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Smart CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.1220
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22090
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    7.048
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5376
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.103
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         15349
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0810P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1801
_reflns_number_gt                7984
_reflns_number_total             15349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b410974k.txt
_cod_data_source_block           wy0818wm
_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_original_sg_symbol_H-M      P-1
_cod_database_code               7007908