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_4310259
_publ_section_title
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Secondary Bonding Interactions Observed in Two Arsenic Thiolate Complexes
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_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            'C29 H21 As Cl4 N2 O4 S2'
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_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.856(2)
_cell_angle_beta                 97.098(2)
_cell_angle_gamma                91.123(2)
_cell_formula_units_Z            4
_cell_length_a                   7.9782(7)
_cell_length_b                   18.8417(16)
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_cell_measurement_reflns_used    1038
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      18.05
_cell_measurement_theta_min      2.54
_cell_volume                     2999.4(4)
_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      153(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26253
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    1.669
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.08
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_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1780
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_refine_ls_shift/su_max          0.085
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                6238
_reflns_number_total             13528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051522osi20050906_014946.cif
_cod_data_source_block           tc1097d
_cod_depositor_comments
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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               4310259