Diastereoselectivity in the self-assembly of As2L2Cl2 macrocycles is directed by the As-pi interaction.
Cangelosi, Virginia M.; Sather, Aaron C.; Zakharov, Lev N.; Berryman, Orion B.; Johnson, Darren W.; Inorganic chemistry 46 (2007) 9278–9284; doi:10.1021/ic701290h

data_4339012
_publ_section_title
;
 Diastereoselectivity in the self-assembly of As2L2Cl2 macrocycles is
 directed by the As-pi interaction.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9278
_journal_page_last               9284
_journal_paper_doi               10.1021/ic701290h
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C25 H21 As2 Cl5 S4'
_chemical_formula_weight         776.75
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.110(4)
_cell_angle_beta                 78.860(5)
_cell_angle_gamma                89.183(5)
_cell_formula_units_Z            12
_cell_length_a                   19.313(4)
_cell_length_b                   19.923(4)
_cell_length_c                   24.508(5)
_cell_measurement_reflns_used    4642
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18.68
_cell_measurement_theta_min      2.30
_cell_volume                     9051(3)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_sigmaI/netI    0.1453
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            102535
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         0.87
_exptl_absorpt_coefficient_mu    2.951
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4632
_refine_diff_density_max         1.715
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1937
_refine_ls_number_reflns         39214
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1577
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0578P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1646
_reflns_number_gt                19406
_reflns_number_total             39214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701290h-file004.cif
_cod_data_source_block           ginny8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        9050(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339012