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_4307551
_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_absolute_configuration unk
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C80 H120 As8 Br8 Cu8 Mo8 S12'
_chemical_formula_sum            'C80 H120 As8 Br8 Cu8 Mo8 S12'
_chemical_formula_weight         3981.09
_chemical_name_systematic        ' ?'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_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                91.103(13)
_cell_angle_beta                 92.323(14)
_cell_angle_gamma                97.429(13)
_cell_formula_units_Z            1
_cell_length_a                   10.5935(12)
_cell_length_b                   16.3714(18)
_cell_length_c                   16.6376(18)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.84
_cell_measurement_theta_min      2.17
_cell_volume                     2858.0(6)
_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 0.929
_diffrn_measured_fraction_theta_max 0.929
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27587
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        25.84
_diffrn_reflns_theta_max         25.84
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.648
_exptl_absorpt_correction_T_max  0.7080
_exptl_absorpt_correction_T_min  0.5004
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'numerical from crystal shape (X-SHAPE, X-RED. STOE, 1996)'
_exptl_crystal_colour            'yellow to brown'
_exptl_crystal_density_diffrn    2.313
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.435
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.183
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.863(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1113
_refine_ls_number_reflns         20166
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.848
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0406P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                14898
_reflns_number_total             20166
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic062052gsi20061026_074511.cif
_cod_data_source_block           e302
_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               4307551