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_7007909
_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            'C29 H35 Cl13 Fe N6 O4 Pt2 S2'
_chemical_formula_weight         1502.63
_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                74.260(10)
_cell_angle_beta                 68.828(10)
_cell_angle_gamma                76.081(11)
_cell_formula_units_Z            2
_cell_length_a                   13.123(8)
_cell_length_b                   13.681(8)
_cell_length_c                   15.542(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2473(3)
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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
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_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23883
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    6.760
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6466
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         6.212
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8607
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0951
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_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1244P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                5612
_reflns_number_total             8607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b410974k.txt
_cod_data_source_block           wt0786wm
_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_cell_volume        2473(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007909