Metal-mediated thiol‒disulfide interconversion—a new tool for metallosupramolecular chemistry
Constable, Edwin C.; Housecroft, Catherine E.; Neuburger, Markus; Price, Jason R.; Schaffner, Silvia; Dalton Transactions  (2008) 3795–3797; doi:10.1039/b809242g

data_7004614
_publ_section_title
;
 Metal-mediated thiol--disulfide interconversion---a new tool for
 metallosupramolecular chemistry
;
_journal_issue                   29
_journal_name_full               'Dalton Transactions'
_journal_page_first              3795
_journal_page_last               3797
_journal_paper_doi               10.1039/b809242g
_journal_year                    2008
_chemical_formula_moiety
;
2(C60 H42 N12 Ru2 S2), C4 H10 O, 8(F6 P), 9(C2 H3 N)
;
_chemical_formula_sum            'C142 H121 F48 N33 O P8 Ru4 S4'
_chemical_formula_weight         3997.98
_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
_audit_creation_date             07-12-11
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                81.359(8)
_cell_angle_beta                 87.619(11)
_cell_angle_gamma                81.719(11)
_cell_formula_units_Z            2
_cell_length_a                   15.1023(14)
_cell_length_b                   18.773(2)
_cell_length_c                   29.142(5)
_cell_measurement_reflns_used    21083
_cell_measurement_temperature    173
_cell_measurement_theta_max      27
_cell_measurement_theta_min      1
_cell_volume                     8081.6(18)
_computing_cell_refinement
;
EvalCCD
A. J. M. Duisenberg. Reflections on Area Detectors. Thesis, Utrecht, 1998
;
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction
;
EvalCCD
A. J. M. Duisenberg. Reflections on Area Detectors. Thesis, Utrecht, 1998
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            204037
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         3.034
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       plate
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.57
_refine_diff_density_min         -1.57
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2215
_refine_ls_number_reflns         22768
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.048162
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
6.20 -0.146 3.58 1.07 -1.25
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0730
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0566
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              24
_reflns_limit_k_min              -24
_reflns_limit_l_max              37
_reflns_limit_l_min              0
_reflns_number_gt                22768
_reflns_number_total             37012
_reflns_threshold_expression     I>3.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.5712(6)
_oxford_structure_analysis_title '12101554 jp45-1_173k'
_cod_data_source_file            b809242g.txt
_cod_data_source_block           jp45-1
_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        8081.8(19)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C142 H121 F48 N33 O1 P8 Ru4 S4'
_cod_database_code               7004614