Secondary Bonding Interactions Observed in Two Arsenic Thiolate Complexes
Timothy G. Carter; Elisabeth Rather Healey; Melanie A. Pitt; Darren W. Johnson; Inorganic Chemistry 44 (2005) 9634–9636; doi:10.1021/ic051522o

data_4310260
_publ_section_title
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Secondary Bonding Interactions Observed in Two Arsenic Thiolate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9634
_journal_page_last               9636
_journal_paper_doi               10.1021/ic051522o
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C42 H30 As N3 O10 S3'
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_chemical_name_systematic
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 ? 
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   10.6849(13)
_cell_length_c                   24.910(3)
_cell_measurement_reflns_used    355
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.20
_cell_measurement_theta_min      2.41
_cell_volume                     3840.8(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_av_R_equivalents  0.2945
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26341
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
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_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^)+(0.0851P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.2456
_reflns_number_gt                2108
_reflns_number_total             6518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051522osi20050906_014958.cif
_cod_data_source_block           tc1099g
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               4310260