Investigation into the Formation of Supramolecular Compounds from Mixed As/S-Ligand Complexes [(Cp*Mo)2As2S3] (Cp* = C5Me5) and Copper Halides
Michael Pronold; Manfred Scheer; Joachim Wachter; Manfred Zabel; Inorganic Chemistry 46 (2007) 1396–1400; doi:10.1021/ic062052g

data_4307552
_publ_section_title
;
Investigation into the Formation of Supramolecular Compounds from Mixed
As/S-Ligand Complexes [(Cp*Mo)2As2S3] (Cp* = C5Me5) and Copper Halides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1396
_journal_page_last               1400
_journal_paper_doi               10.1021/ic062052g
_journal_volume                  46
_journal_year                    2007
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C60 H90 As6 Cu7 I7 Mo6 S9'
_chemical_formula_sum            'C60 H90 As6 Cu7 I7 Mo6 S9'
_chemical_formula_weight         3458.27
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                100.382(11)
_cell_angle_beta                 93.589(11)
_cell_angle_gamma                118.951(9)
_cell_formula_units_Z            2
_cell_length_a                   15.6076(13)
_cell_length_b                   16.0505(13)
_cell_length_c                   21.119(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.26
_cell_measurement_theta_min      1.74
_cell_volume                     4484.1(9)
_computing_cell_refinement       'STOE (1998)'
_computing_data_collection       'STOE (1998)'
_computing_data_reduction        'STOE (1998)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1993)'
_diffrn_ambient_temperature      123(1)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'STOE-IPDS diffractometer'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38938
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        25.26
_diffrn_reflns_theta_max         25.26
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.280
_exptl_absorpt_correction_T_max  0.7773
_exptl_absorpt_correction_T_min  0.1371
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'analytical from crystal shape (X-SHAPE, X-RED. STOE, 1996)'
_exptl_crystal_colour            'ruby red'
_exptl_crystal_density_diffrn    2.561
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             3236
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.722
_refine_diff_density_min         -1.855
_refine_diff_density_rms         0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         15171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'CALC W=1/[\S^2^(FO^2^)+(0.1291P)^2^+19.4130P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1923
_refine_ls_wR_factor_ref         0.2008
_reflns_number_gt                11936
_reflns_number_total             15171
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic062052gsi20061207_044517.cif
_cod_data_source_block           e303
_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 
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_cod_database_code               4307552