Arsenic(III) Halide Complexes with Acyclic and Macrocyclic Thio- and Selenoether Coligands: Synthesis and Structural Properties
Nicholas J. Hill; William Levason; Gillian Reid; Inorganic Chemistry 41 (2002) 2070–2076; doi:10.1021/ic011139t

data_4317889
_publ_contact_author_address
;
    Department of Chemistry
    University of Southampton
    Highfield
    Southampton SO17 1BJ
    UK.
;
_publ_contact_author_email       ' gr@soton.ac.uk '
_publ_contact_author_fax         ' 023 8059 3781 '
_publ_contact_author_name        ' Dr G. Reid'
_publ_contact_author_phone       ' 023 8059 3609 '
_publ_section_title
;
 Arsenic(III) Halide Complexes with Acyclic and Macrocyclic Thio- and
 Selenoether Coligands: Synthesis and Structural Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2070
_journal_page_last               2076
_journal_paper_doi               10.1021/ic011139t
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         '[AsCl3([9]aneS3)]'
_chemical_formula_sum            'C6 H12 As Cl3 S3'
_chemical_formula_weight         361.61
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_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw -2c'
_symmetry_space_group_name_H-M   'I 41 c d'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   17.520(4)
_cell_length_b                   17.520
_cell_length_c                   16.790(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      22.1
_cell_measurement_theta_min      18.1
_cell_volume                     5154(2)
_computing_cell_refinement       'MSC Diffractometer Control'
_computing_data_collection       'MSC Diffractometer Control'
_computing_data_reduction        'TeXsan for Windows, version 1.06'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-PATTY (Beurskens et al, 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.512
_diffrn_measured_fraction_theta_max 0.512
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       omega-2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1179
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        -1.77
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.703
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7065
_exptl_absorpt_correction_type   psi
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.45
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_refine_diff_density_max         0.778
_refine_diff_density_min         -1.408
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0049(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1179
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_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.471
_refine_ls_shift/su_mean         0.086
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+11.5419P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                1080
_reflns_number_total             1179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011139t_3.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+11.5419P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+11.5419P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5153(3)
_cod_database_code               4317889