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_7010042
_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         ' C28 H20 As2 Cr1 O5 '
_chemical_formula_sum            'C28 H20 As2 Cr O5'
_chemical_formula_weight         638.30
_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                106.770(2)
_cell_angle_beta                 95.130(2)
_cell_angle_gamma                112.790(2)
_cell_formula_units_Z            2
_cell_length_a                   9.939(2)
_cell_length_b                   11.591(5)
_cell_length_c                   13.010(5)
_cell_measurement_reflns_used    7268
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.57
_cell_measurement_theta_min      0
_cell_volume                     1288.2(8)
_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      150
_diffrn_measurement_device_type  '  Enraf-nonius DIP2000 '
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4872
_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    3.01
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
'refined from delta-F (Walker & Stuart , 1983)'
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.65
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' rhombus '
_exptl_crystal_F_000             636.57
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0458
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4266
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.020528
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
 1.39 0.250 0.863
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0327
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4266
_reflns_number_total             4872
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b005269h.txt
_cod_data_source_block           2
_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        1288.2(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C28 H20 As2 Cr1 O5 '
_cod_database_code               7010042
_publ_section_figure_synopsis
;
?
;