Synthesis and crystal structure of a novel decanuclear silver cluster complex [Ag(SC6H2Pri3-2,4,6)]10·2CHCl3·C2H5OH
Jin, Xianglin; Xie, Xiangjin; Qian, Hua; Tang, Kaluo; Liu, Chunling; Wang, Xin; Gong, Qihuang; Chemical Communications  (2002) 600–; doi:10.1039/b110900f

data_7114311
_publ_section_title
;
 Synthesis and crystal structure of a novel decanuclear silver cluster
 complex [Ag(SC6H2Pri3-2,4,6)]10&#x00B7;2CHCl3&#x00B7;C2H5OH
;
_journal_issue                   6
_journal_name_full               'Chemical Communications'
_journal_page_first              600
_journal_paper_doi               10.1039/b110900f
_journal_year                    2002
_chemical_formula_sum            'C154 H238 Ag10 Cl6 O S10'
_chemical_formula_weight         3717.44
_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
'hydrogen atoms are generated by HFIX instructions'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.681(1)
_cell_angle_beta                 91.705(1)
_cell_angle_gamma                78.222(2)
_cell_formula_units_Z            2
_cell_length_a                   20.0290(4)
_cell_length_b                   22.5472(6)
_cell_length_c                   19.2607(5)
_cell_measurement_reflns_used    69088
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.28
_cell_volume                     8306.2(4)
_computing_cell_refinement
;
Molecular Structure Corporation (1994) MSC/AFC Diffractometer Control Software
MSC, 3200 Research Forest Drive, The Woodlands, TX 77381 USA.
;
_computing_data_collection
;
Molecular Structure Corporation (1994) MSC/AFC Diffractometer Control Software
MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.
;
_computing_data_reduction
;
Sheldrick, G. M. (1997) SHELXS97, Program for the Solution of Crystal Structure,
University of Gottingen, Germany.
;
_computing_molecular_graphics
;
Interactive Molecular Graphics XP, Virsion 4.2 for MSDOS (1990), 
Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA.
;
_computing_publication_material
;
Sheldrick, G. M. (1997) SHELXL97, Program for the refinement of 
Crystal Structure, University of Gottingen, Germany.
;
_computing_structure_refinement
;
Sheldrick, G. M. (1997) SHELXL97, Program for the Refinement of 
Crystal Structure, University of Gottingen, Germany.
;
_computing_structure_solution
;
Sheldrick, G. M. (1997) SHELXS97, Program for the Solution of 
Crystal Structure, University of Gottingen, Germany.
;
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69088
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_T_max  0.5669
_exptl_absorpt_correction_T_min  0.3879
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3804
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.741
_refine_diff_density_min         -1.857
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment
;
hydrogen coordinates ride on the coordinates of the previous atom, 
the isotropic U values are 1.2 OR 1.5 time over the U values of the
previous atom.
;
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1682
_refine_ls_number_reflns         28144
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0890P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                16868
_reflns_number_total             28144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110900f.txt
_cod_data_source_block           j230
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        8306.3(4)
_cod_database_code               7114311