Group 6 transition metal carbonyl complexes with chalcogen-bridged diarsenic(III) ligands
Doerrer, Linda H.; Green, Jennifer C.; Green, Malcolm L. H.; Haiduc, Ionel; Jardine, Christian N.; Pascu, Sofia I.; Silaghi-Dumitrescu, Luminita; Watkin, David J.; Journal of the Chemical Society, Dalton Transactions  (2000) 3347–; doi:10.1039/b005269h

data_7010044
_publ_section_title
;
 Group 6 transition metal carbonyl complexes with chalcogen-bridged
 diarsenic(III) ligands
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3347
_journal_paper_doi               10.1039/b005269h
_journal_year                    2000
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C56 H40 As4 Cr2 O8 S2 s'
_chemical_formula_sum            'C28 H20 As2 Cr O4 S'
_chemical_formula_weight         1308.73
_chemical_melting_point          ?
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             99-06-17
_audit_creation_method           CRYSTALS_ver_07-07-97
_cell_angle_alpha                79.572(3)
_cell_angle_beta                 85.858(3)
_cell_angle_gamma                82.035(3)
_cell_formula_units_Z            4
_cell_length_a                   10.790(6)
_cell_length_b                   13.288(7)
_cell_length_c                   19.831(6)
_cell_measurement_reflns_used    13010
_cell_measurement_temperature    298
_cell_measurement_theta_max      27
_cell_measurement_theta_min      0
_cell_volume                     2766(2)
_computing_cell_refinement
;
DIP2000 software 'DENZO Otwinowski & Minor, 1996'
;
_computing_data_collection       'DIP2000 software, Xpress, MAC Science, 1989'
_computing_data_reduction
;
DIP2000 software 'DENZO, Otwinowski & Minor, 1996'
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  '  Enraf-nonius DIP2000 '
_diffrn_measurement_method       \wA
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10569
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.88
_exptl_absorpt_correction_T_max  0.42
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
'refined from delta-F (Walker & Stuart , 1983)'
_exptl_crystal_colour            ' orange '
_exptl_crystal_density_diffrn    1.57
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' irregular '
_exptl_crystal_F_000             1305.56
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.05
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0959
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         6333
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001419
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
 1.11 0.412 0.773
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0489
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                6333
_reflns_number_total             10569
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b005269h.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        2766.1(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C56 H40 As4 Cr2 O8 S2 '
_cod_database_code               7010044
_publ_section_figure_synopsis
;
?
;